CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195342_s0_p7_t0 (108464)

Formula C₄₀H₄₈N₁₁O₁₉

MW 986.88

InChIKey WRXGKXSXIMLTTO-HYRIIVBMNA-I

Entry_Date 2023-11-01

Net_Charge -5

Number_Atoms 124

Number_Heavy_Atoms 70

Number_Rings 3

Number_Bonds 126

Rotat_Bonds 42

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 30

HB_Donor 16

HB_Acceptor 19

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 30

Lipinski_Violations 3

XLogP3 0

XLogP -4.85

logP -1.0107

PSA 495.8

MR 248.373

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -649.89828

PM7_Total_Energy_ev -13218.39577

PM7_Electronic_Energy_ev -182660.79948

PM7_Dipole_Debye 44.72159

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.239

PM7_LUMO_Energy_ev 7.754

PM7_COSMO_Area_square_ang 745.51

PM7_COSMO_Volue_cubic_ang 1141.38

PM7_Electron_Affinity_ev -7.754

PM7_Ionization_Energy_ev -1.239

PM7_Energy_Gap_ev 6.515

PM7_Global_Hardness_ev 3.2575

PM7_Global_Softness_ev 0.3069838833461243

PM7_Chemical_Potential_ev 4.4965

PM7_Electronigativity_ev -4.4965

PM7_Back_Donation_Energy_ev -0.814375

PM7_Electrophilicity_ev 3.103378702993093

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-1-ium-6-yl]methyl-formyl-amino]benzoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]pentanedioate

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(=[NH+]3)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(=[NH]2)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)/p-5/fC40H48N11O19/h44-50H,41H2/q-5

InChI_3D 1S/C40H54N11O19/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/h1-4,17,19,21-25,37,42-43,49-50,66H,5-16,41H2,(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)/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:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNNNNOOOOOOOOOOOOO-O-O-O-O-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s70;s41;/rC:-3.2573,-3.881,0;-3.5618,-2.1729,0;-2.2677,-3.7046,0;-2.5722,-1.9965,0;-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;-9.466,-3.227,0;-11.7751,-4.5184,0;-14.3883,-4.1046,0;-16.6975,-5.396,0;-10.2641,-7.2963,0;-12.7704,-1.7846,0;-15.1865,-8.1739,0;-15.9808,-.8698,0;-6.688,-1.716,0;-17.9419,-3.3506,0;0,1.0057,0;2.6038,-.4989,0;;-8.4815,-3.0515,0;-10.4396,-6.3118,0;-13.7549,-1.9601,0;-15.362,-7.1894,0;-16.321,-1.8101,0;-.5954,-1.6456,0;-7.497,-2.876,0;-10.6152,-5.3274,0;-13.5794,-2.9446,0;-15.5375,-6.2049,0;-16.6613,-2.7505,0;-10.7907,-4.3429,0;-13.4039,-3.9291,0;-15.7131,-5.2205,0;-6.5125,-2.7005,0;-17.0015,-3.6908,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-5.528,-2.525,0;-9.8062,-4.1674,0;-12.4194,-3.7536,0;-14.7286,-5.0449,0;-17.3418,-4.6311,0;-.9357,-2.5859,0;-.6317,-4.2911,0;-5.224,-4.2301,0;-10.1102,-2.4622,0;-12.1154,-5.4587,0;-15.0326,-3.3398,0;-17.0378,-6.3363,0;-9.3238,-7.6366,0;-12.1262,-2.5494,0;-14.2462,-8.5141,0;-14.9963,-.6943,0;-5.9232,-1.0718,0;-18.1174,-2.3661,0;-11.029,-7.9406,0;-12.4302,-.8443,0;-15.9513,-8.8181,0;-16.625,-.105,0;-7.6284,-1.3758,0;-18.7067,-3.9948,0;3.2461,-1.2653,0;-3.4281,-4.3509,0;-3.8845,-1.791,0;-1.9467,-4.0879,0;-2.4035,-1.5258,0;.2008,-3.263,0;-.4922,.9179,0;-.1728,1.4749,0;2.2825,-.882,0;-.4925,.0864,0;-8.3937,-3.5438,0;-8.5692,-2.5593,0;-9.9474,-6.2241,0;-10.9319,-6.3996,0;-14.2471,-2.0479,0;-13.8426,-1.4679,0;-14.8698,-7.1017,0;-15.8543,-7.2772,0;-15.8509,-1.9802,0;-16.7912,-1.64,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;-7.5848,-2.3838,0;-7.4092,-3.3683,0;-10.1229,-5.2396,0;-11.1074,-5.4151,0;-13.0871,-2.8569,0;-14.0716,-3.0324,0;-15.0453,-6.1172,0;-16.0298,-6.2927,0;-16.1911,-2.9206,0;-17.1315,-2.5803,0;-10.8784,-3.8507,0;-13.3161,-4.4213,0;-15.8008,-4.7282,0;-6.4248,-3.1927,0;-16.5314,-3.8609,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-5.3579,-2.0548,0;-9.4841,-4.5498,0;-12.2493,-3.2834,0;-14.4065,-5.4274,0;-17.834,-4.7189,0;3.0749,-1.7351,0;2.5999,2.0124,0;

Duplicates ChEBI195342_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195342_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195342_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195342_s0_p7_t0.sdf

Formula	C₄₀H₄₈N₁₁O₁₉
MW	986.88
InChIKey	WRXGKXSXIMLTTO-HYRIIVBMNA-I
Entry_Date	2023-11-01
Net_Charge	-5
Number_Atoms	124
Number_Heavy_Atoms	70
Number_Rings	3
Number_Bonds	126
Rotat_Bonds	42
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	30
HB_Donor	16
HB_Acceptor	19
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	30
Lipinski_Violations	3
XLogP3	0
XLogP	-4.85
logP	-1.0107
PSA	495.8
MR	248.373
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-649.89828
PM7_Total_Energy_ev	-13218.39577
PM7_Electronic_Energy_ev	-182660.79948
PM7_Dipole_Debye	44.72159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.239
PM7_LUMO_Energy_ev	7.754
PM7_COSMO_Area_square_ang	745.51
PM7_COSMO_Volue_cubic_ang	1141.38
PM7_Electron_Affinity_ev	-7.754
PM7_Ionization_Energy_ev	-1.239
PM7_Energy_Gap_ev	6.515
PM7_Global_Hardness_ev	3.2575
PM7_Global_Softness_ev	0.3069838833461243
PM7_Chemical_Potential_ev	4.4965
PM7_Electronigativity_ev	-4.4965
PM7_Back_Donation_Energy_ev	-0.814375
PM7_Electrophilicity_ev	3.103378702993093
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-1-ium-6-yl]methyl-formyl-amino]benzoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]pentanedioate
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(=[NH+]3)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(=[NH]2)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)/p-5/fC40H48N11O19/h44-50H,41H2/q-5
InChI_3D	1S/C40H54N11O19/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/h1-4,17,19,21-25,37,42-43,49-50,66H,5-16,41H2,(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)/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:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNNNNOOOOOOOOOOOOO-O-O-O-O-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s70;s41;/rC:-3.2573,-3.881,0;-3.5618,-2.1729,0;-2.2677,-3.7046,0;-2.5722,-1.9965,0;-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;-9.466,-3.227,0;-11.7751,-4.5184,0;-14.3883,-4.1046,0;-16.6975,-5.396,0;-10.2641,-7.2963,0;-12.7704,-1.7846,0;-15.1865,-8.1739,0;-15.9808,-.8698,0;-6.688,-1.716,0;-17.9419,-3.3506,0;0,1.0057,0;2.6038,-.4989,0;;-8.4815,-3.0515,0;-10.4396,-6.3118,0;-13.7549,-1.9601,0;-15.362,-7.1894,0;-16.321,-1.8101,0;-.5954,-1.6456,0;-7.497,-2.876,0;-10.6152,-5.3274,0;-13.5794,-2.9446,0;-15.5375,-6.2049,0;-16.6613,-2.7505,0;-10.7907,-4.3429,0;-13.4039,-3.9291,0;-15.7131,-5.2205,0;-6.5125,-2.7005,0;-17.0015,-3.6908,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-5.528,-2.525,0;-9.8062,-4.1674,0;-12.4194,-3.7536,0;-14.7286,-5.0449,0;-17.3418,-4.6311,0;-.9357,-2.5859,0;-.6317,-4.2911,0;-5.224,-4.2301,0;-10.1102,-2.4622,0;-12.1154,-5.4587,0;-15.0326,-3.3398,0;-17.0378,-6.3363,0;-9.3238,-7.6366,0;-12.1262,-2.5494,0;-14.2462,-8.5141,0;-14.9963,-.6943,0;-5.9232,-1.0718,0;-18.1174,-2.3661,0;-11.029,-7.9406,0;-12.4302,-.8443,0;-15.9513,-8.8181,0;-16.625,-.105,0;-7.6284,-1.3758,0;-18.7067,-3.9948,0;3.2461,-1.2653,0;-3.4281,-4.3509,0;-3.8845,-1.791,0;-1.9467,-4.0879,0;-2.4035,-1.5258,0;.2008,-3.263,0;-.4922,.9179,0;-.1728,1.4749,0;2.2825,-.882,0;-.4925,.0864,0;-8.3937,-3.5438,0;-8.5692,-2.5593,0;-9.9474,-6.2241,0;-10.9319,-6.3996,0;-14.2471,-2.0479,0;-13.8426,-1.4679,0;-14.8698,-7.1017,0;-15.8543,-7.2772,0;-15.8509,-1.9802,0;-16.7912,-1.64,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;-7.5848,-2.3838,0;-7.4092,-3.3683,0;-10.1229,-5.2396,0;-11.1074,-5.4151,0;-13.0871,-2.8569,0;-14.0716,-3.0324,0;-15.0453,-6.1172,0;-16.0298,-6.2927,0;-16.1911,-2.9206,0;-17.1315,-2.5803,0;-10.8784,-3.8507,0;-13.3161,-4.4213,0;-15.8008,-4.7282,0;-6.4248,-3.1927,0;-16.5314,-3.8609,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-5.3579,-2.0548,0;-9.4841,-4.5498,0;-12.2493,-3.2834,0;-14.4065,-5.4274,0;-17.834,-4.7189,0;3.0749,-1.7351,0;2.5999,2.0124,0;
Duplicates	ChEBI195342_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195342_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195342_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195342_s0_p7_t0.sdf