CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195342_s0_p0_t0 (108463)

Formula C₄₀H₅₃N₁₁O₁₉

MW 991.92

InChIKey WRXGKXSXIMLTTO-WYAAVATQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 70

Number_Rings 3

Number_Bonds 125

Rotat_Bonds 42

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 30

HB_Donor 16

HB_Acceptor 19

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 16

Lipinski_HB_Acceptors 30

Lipinski_Violations 3

XLogP3 0

XLogP -9.11

logP -1.2249

PSA 484.31

MR 247.41

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -793.71399

PM7_Total_Energy_ev -13291.77973

PM7_Electronic_Energy_ev -175994.49928

PM7_Dipole_Debye 3.62206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.671

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 819.78

PM7_COSMO_Volue_cubic_ang 1128.09

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 6.671

PM7_Energy_Gap_ev 5.972

PM7_Global_Hardness_ev 2.986

PM7_Global_Softness_ev 0.33489618218352313

PM7_Chemical_Potential_ev -3.685

PM7_Electronigativity_ev 3.685

PM7_Back_Donation_Energy_ev -0.7465

PM7_Electrophilicity_ev 2.2738153047555256

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[[(4~{R})-4-[[4-[[(4~{S},6~{R})-2-amino-4-hydroxy-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl-formyl-amino]benzoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)N(C=O)CC2CNC3=C(N2)C(NC(=N3)N)O

Canonical_SMILES O=CN(c1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)C[C@H]1CNC2=C(N1)[C@H](O)NC(=N2)N

InChI 1/C40H53N11O19/c41-40-49-32-31(37(66)50-40)43-19(15-42-32)16-51(17-52)20-3-1-18(2-4-20)33(62)47-24(38(67)68)5-10-26(53)44-21(6-11-27(54)55)34(63)45-22(7-12-28(56)57)35(64)46-23(8-13-29(58)59)36(65)48-25(39(69)70)9-14-30(60)61/h1-4,17,19,21-25,37,42-43,66H,5-16H2,(H,44,53)(H,45,63)(H,46,64)(H,47,62)(H,48,65)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,67,68)(H,69,70)(H3,41,49,50)/f/h44-48,50,54,56,58,60,67,69H,41H2

InChI_3D 1S/C40H53N11O19/c41-40-49-32-31(37(66)50-40)43-19(15-42-32)16-51(17-52)20-3-1-18(2-4-20)33(62)47-24(38(67)68)5-10-26(53)44-21(6-11-27(54)55)34(63)45-22(7-12-28(56)57)35(64)46-23(8-13-29(58)59)36(65)48-25(39(69)70)9-14-30(60)61/h1-4,17,19,21-25,37,42-43,66H,5-16H2,(H,44,53)(H,45,63)(H,46,64)(H,47,62)(H,48,65)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,67,68)(H,69,70)(H3,41,49,50)/t19-,21-,22+,23-,24-,25+,37+/m1/s1

AuxInfo 1/1/N:1,2,3,4,31,32,33,34,35,25,26,27,28,29,22,30,10,5,24,6,36,37,38,39,40,12,16,17,18,19,7,8,11,13,14,15,23,20,21,9,45,43,42,47,48,49,46,50,41,44,51,52,54,58,64,59,65,60,66,61,67,53,55,56,57,70,62,68,63,69/E:(1,2)(3,4)(54,55)(56,57)(58,59)(60,61)(67,68)(69,70)/F:1,2,3,4,31,32,33,34,35,25,26,27,28,29,22,30,10,5,24,6,36,37,38,39,40,12,16,17,18,19,7,8,11,13,14,15,23,20,21,9,45,43,42,47,48,49,46,50,41,44,51,52,54,64,58,65,59,66,60,67,61,53,55,56,57,70,68,62,69,63/E:(1,2)(3,4)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s5;;;;;;;;;;;;s7;s22;s12;s16;s17;s18;s19;s24;s25;s26;s27;s28;s29;s13s32;s14s33;s15s34;s20s31;s21s35;s8d9;s7s24;s8s22;s9s23;s9;s11s39;s12s36;s13s37;s14s38;s15s40;s6s10s30;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;d20;d21;s16;s17;s18;s19;s20;s21;s23;s1;s2;s3;s4;s10;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s42;s43;s44;s45;s45;s46;s47;s48;s49;s50;s64;s65;s66;s67;s68;s69;s70;/rC:-3.5618,-2.1729,0;-3.2573,-3.881,0;-2.5722,-1.9965,0;-2.2677,-3.7046,0;-3.8993,-3.1143,0;-1.9201,-2.7614,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;-.2914,-3.3508,0;-4.8838,-3.2898,0;-9.162,-4.9322,0;-11.7751,-4.5184,0;-13.2283,-4.9136,0;-13.6421,-7.5268,0;-11.3172,-1.3895,0;-14.7394,-2.1356,0;-16.7711,-7.0688,0;-11.9998,-11.8049,0;-6.033,-5.3901,0;-11.5418,-8.676,0;0,1.0057,0;2.6038,-.4989,0;;-8.1775,-4.7567,0;-11.1417,-2.3739,0;-13.7549,-1.9601,0;-15.7866,-6.8933,0;-12.1753,-10.8204,0;-.5954,-1.6456,0;-7.193,-4.5812,0;-10.9662,-3.3584,0;-13.5794,-2.9446,0;-14.8021,-6.7178,0;-12.3508,-9.836,0;-10.7907,-4.3429,0;-13.4039,-3.9291,0;-13.8177,-6.5423,0;-6.2085,-4.4057,0;-12.5263,-8.8515,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-5.224,-4.2301,0;-9.8062,-4.1674,0;-12.4194,-3.7536,0;-13.9932,-5.5578,0;-12.7018,-7.867,0;-.9357,-2.5859,0;-.6317,-4.2911,0;-5.528,-2.525,0;-9.5022,-5.8725,0;-12.1154,-5.4587,0;-12.288,-5.2538,0;-14.407,-8.171,0;-10.5524,-.7452,0;-15.3836,-1.3708,0;-17.4153,-6.304,0;-12.7646,-12.4491,0;-5.0927,-5.7304,0;-10.8976,-9.4408,0;-12.2575,-1.0492,0;-15.0796,-3.076,0;-17.1113,-8.0092,0;-11.0594,-12.1451,0;-6.7978,-6.0344,0;-11.2016,-7.7356,0;3.2461,-1.2653,0;-3.8845,-1.791,0;-3.4281,-4.3509,0;-2.4035,-1.5258,0;-1.9467,-4.0879,0;.2008,-3.263,0;-.4922,.9179,0;-.1728,1.4749,0;2.2825,-.882,0;-.4925,.0864,0;-8.2652,-4.2644,0;-8.0897,-5.2489,0;-10.6495,-2.2862,0;-11.6339,-2.4617,0;-13.2626,-1.8724,0;-13.8426,-1.4679,0;-15.6989,-7.3855,0;-15.8744,-6.4011,0;-12.6675,-10.9082,0;-11.683,-10.7327,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;-7.1052,-5.0734,0;-7.2808,-4.0889,0;-10.4739,-3.2707,0;-11.4584,-3.4462,0;-14.0716,-3.0324,0;-13.0871,-2.8569,0;-14.7144,-7.21,0;-14.8899,-6.2256,0;-12.843,-9.9237,0;-11.8585,-9.7482,0;-10.7029,-4.8351,0;-13.8961,-4.0168,0;-13.3254,-6.4545,0;-6.2963,-3.9134,0;-13.0185,-8.9392,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-4.9019,-4.6126,0;-9.6361,-3.6972,0;-12.2493,-3.2834,0;-14.4633,-5.3877,0;-12.3194,-7.5449,0;-12.3453,-.557,0;-15.5718,-3.1637,0;-17.6036,-8.0969,0;-10.9717,-12.6374,0;-6.7101,-6.5266,0;-10.7093,-7.6479,0;3.0749,-1.7351,0;

Duplicates ChEBI195342_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195342_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195342_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195342_s0_p0_t0.sdf

Formula	C₄₀H₅₃N₁₁O₁₉
MW	991.92
InChIKey	WRXGKXSXIMLTTO-WYAAVATQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	70
Number_Rings	3
Number_Bonds	125
Rotat_Bonds	42
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	30
HB_Donor	16
HB_Acceptor	19
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	16
Lipinski_HB_Acceptors	30
Lipinski_Violations	3
XLogP3	0
XLogP	-9.11
logP	-1.2249
PSA	484.31
MR	247.41
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-793.71399
PM7_Total_Energy_ev	-13291.77973
PM7_Electronic_Energy_ev	-175994.49928
PM7_Dipole_Debye	3.62206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.671
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	819.78
PM7_COSMO_Volue_cubic_ang	1128.09
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	6.671
PM7_Energy_Gap_ev	5.972
PM7_Global_Hardness_ev	2.986
PM7_Global_Softness_ev	0.33489618218352313
PM7_Chemical_Potential_ev	-3.685
PM7_Electronigativity_ev	3.685
PM7_Back_Donation_Energy_ev	-0.7465
PM7_Electrophilicity_ev	2.2738153047555256
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[[(4~{R})-4-[[4-[[(4~{S},6~{R})-2-amino-4-hydroxy-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl-formyl-amino]benzoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)N(C=O)CC2CNC3=C(N2)C(NC(=N3)N)O
Canonical_SMILES	O=CN(c1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)C[C@H]1CNC2=C(N1)[C@H](O)NC(=N2)N
InChI	1/C40H53N11O19/c41-40-49-32-31(37(66)50-40)43-19(15-42-32)16-51(17-52)20-3-1-18(2-4-20)33(62)47-24(38(67)68)5-10-26(53)44-21(6-11-27(54)55)34(63)45-22(7-12-28(56)57)35(64)46-23(8-13-29(58)59)36(65)48-25(39(69)70)9-14-30(60)61/h1-4,17,19,21-25,37,42-43,66H,5-16H2,(H,44,53)(H,45,63)(H,46,64)(H,47,62)(H,48,65)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,67,68)(H,69,70)(H3,41,49,50)/f/h44-48,50,54,56,58,60,67,69H,41H2
InChI_3D	1S/C40H53N11O19/c41-40-49-32-31(37(66)50-40)43-19(15-42-32)16-51(17-52)20-3-1-18(2-4-20)33(62)47-24(38(67)68)5-10-26(53)44-21(6-11-27(54)55)34(63)45-22(7-12-28(56)57)35(64)46-23(8-13-29(58)59)36(65)48-25(39(69)70)9-14-30(60)61/h1-4,17,19,21-25,37,42-43,66H,5-16H2,(H,44,53)(H,45,63)(H,46,64)(H,47,62)(H,48,65)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,67,68)(H,69,70)(H3,41,49,50)/t19-,21-,22+,23-,24-,25+,37+/m1/s1
AuxInfo	1/1/N:1,2,3,4,31,32,33,34,35,25,26,27,28,29,22,30,10,5,24,6,36,37,38,39,40,12,16,17,18,19,7,8,11,13,14,15,23,20,21,9,45,43,42,47,48,49,46,50,41,44,51,52,54,58,64,59,65,60,66,61,67,53,55,56,57,70,62,68,63,69/E:(1,2)(3,4)(54,55)(56,57)(58,59)(60,61)(67,68)(69,70)/F:1,2,3,4,31,32,33,34,35,25,26,27,28,29,22,30,10,5,24,6,36,37,38,39,40,12,16,17,18,19,7,8,11,13,14,15,23,20,21,9,45,43,42,47,48,49,46,50,41,44,51,52,54,64,58,65,59,66,60,67,61,53,55,56,57,70,68,62,69,63/E:(1,2)(3,4)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s5;;;;;;;;;;;;s7;s22;s12;s16;s17;s18;s19;s24;s25;s26;s27;s28;s29;s13s32;s14s33;s15s34;s20s31;s21s35;s8d9;s7s24;s8s22;s9s23;s9;s11s39;s12s36;s13s37;s14s38;s15s40;s6s10s30;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;d20;d21;s16;s17;s18;s19;s20;s21;s23;s1;s2;s3;s4;s10;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s42;s43;s44;s45;s45;s46;s47;s48;s49;s50;s64;s65;s66;s67;s68;s69;s70;/rC:-3.5618,-2.1729,0;-3.2573,-3.881,0;-2.5722,-1.9965,0;-2.2677,-3.7046,0;-3.8993,-3.1143,0;-1.9201,-2.7614,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;-.2914,-3.3508,0;-4.8838,-3.2898,0;-9.162,-4.9322,0;-11.7751,-4.5184,0;-13.2283,-4.9136,0;-13.6421,-7.5268,0;-11.3172,-1.3895,0;-14.7394,-2.1356,0;-16.7711,-7.0688,0;-11.9998,-11.8049,0;-6.033,-5.3901,0;-11.5418,-8.676,0;0,1.0057,0;2.6038,-.4989,0;;-8.1775,-4.7567,0;-11.1417,-2.3739,0;-13.7549,-1.9601,0;-15.7866,-6.8933,0;-12.1753,-10.8204,0;-.5954,-1.6456,0;-7.193,-4.5812,0;-10.9662,-3.3584,0;-13.5794,-2.9446,0;-14.8021,-6.7178,0;-12.3508,-9.836,0;-10.7907,-4.3429,0;-13.4039,-3.9291,0;-13.8177,-6.5423,0;-6.2085,-4.4057,0;-12.5263,-8.8515,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-5.224,-4.2301,0;-9.8062,-4.1674,0;-12.4194,-3.7536,0;-13.9932,-5.5578,0;-12.7018,-7.867,0;-.9357,-2.5859,0;-.6317,-4.2911,0;-5.528,-2.525,0;-9.5022,-5.8725,0;-12.1154,-5.4587,0;-12.288,-5.2538,0;-14.407,-8.171,0;-10.5524,-.7452,0;-15.3836,-1.3708,0;-17.4153,-6.304,0;-12.7646,-12.4491,0;-5.0927,-5.7304,0;-10.8976,-9.4408,0;-12.2575,-1.0492,0;-15.0796,-3.076,0;-17.1113,-8.0092,0;-11.0594,-12.1451,0;-6.7978,-6.0344,0;-11.2016,-7.7356,0;3.2461,-1.2653,0;-3.8845,-1.791,0;-3.4281,-4.3509,0;-2.4035,-1.5258,0;-1.9467,-4.0879,0;.2008,-3.263,0;-.4922,.9179,0;-.1728,1.4749,0;2.2825,-.882,0;-.4925,.0864,0;-8.2652,-4.2644,0;-8.0897,-5.2489,0;-10.6495,-2.2862,0;-11.6339,-2.4617,0;-13.2626,-1.8724,0;-13.8426,-1.4679,0;-15.6989,-7.3855,0;-15.8744,-6.4011,0;-12.6675,-10.9082,0;-11.683,-10.7327,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;-7.1052,-5.0734,0;-7.2808,-4.0889,0;-10.4739,-3.2707,0;-11.4584,-3.4462,0;-14.0716,-3.0324,0;-13.0871,-2.8569,0;-14.7144,-7.21,0;-14.8899,-6.2256,0;-12.843,-9.9237,0;-11.8585,-9.7482,0;-10.7029,-4.8351,0;-13.8961,-4.0168,0;-13.3254,-6.4545,0;-6.2963,-3.9134,0;-13.0185,-8.9392,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-4.9019,-4.6126,0;-9.6361,-3.6972,0;-12.2493,-3.2834,0;-14.4633,-5.3877,0;-12.3194,-7.5449,0;-12.3453,-.557,0;-15.5718,-3.1637,0;-17.6036,-8.0969,0;-10.9717,-12.6374,0;-6.7101,-6.5266,0;-10.7093,-7.6479,0;3.0749,-1.7351,0;
Duplicates	ChEBI195342_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195342_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195342_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195342_s0_p0_t0.sdf