CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2251_s0_p0_t1 (508)

Formula C₃₀H₃₈N₆O₁₆P

MW 769.63

InChIKey ZHAHWVAVMXKKOA-BGMVSETONA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 94

Number_Heavy_Atoms 53

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 22

HB_Donor 11

HB_Acceptor 14

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -2.32

logP -1.0289

PSA 369.36

MR 179.592

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -648.22401

PM7_Total_Energy_ev -10217.67868

PM7_Electronic_Energy_ev -109868.33104

PM7_Dipole_Debye 55.05477

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.364

PM7_LUMO_Energy_ev 2.899

PM7_COSMO_Area_square_ang 650.37

PM7_COSMO_Volue_cubic_ang 846.88

PM7_Electron_Affinity_ev -2.899

PM7_Ionization_Energy_ev -0.364

PM7_Energy_Gap_ev 2.535

PM7_Global_Hardness_ev 1.2675

PM7_Global_Softness_ev 0.7889546351084813

PM7_Chemical_Potential_ev 1.6315

PM7_Electronigativity_ev -1.6315

PM7_Back_Donation_Energy_ev -0.316875

PM7_Electrophilicity_ev 1.0500166666666666

OPENEYE_Name (2~{S})-2-[[(2~{R},3~{S},4~{R},5~{S})-5-[(2~{R},3~{S},4~{S})-5-[4-[[(1~{R})-1-(2-amino-7-methyl-4-oxo-3~{H}-pteridin-6-yl)ethyl]amino]phenyl]-2,3,4-trihydroxy-pentoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxypentanedioate

SMILES c1cc(ccc1CC(C(C(COC2C(C(C(O2)COP(=O)([O-])OC(C(=O)[O-])CCC(=O)[O-])O)O)O)O)O)NC(c3c(nc4c(n3)c(=O)[nH]c(n4)N)C)C

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)O[P@@](=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)N[C@@H](c1nc2c(nc1C)nc([nH]c2=O)N)C)O)O)O)O

InChI 1/C30H41N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/p-3/fC30H38N6O16P/h36H,31H2/q-3

InChI_3D 1S/C30H41N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/t12-,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1

AuxInfo 1/1/N:20,19,1,2,3,4,24,22,21,25,23,26,8,5,6,28,29,27,17,13,9,7,30,15,16,10,11,14,18,12,35,36,32,31,33,34,47,48,37,41,49,45,46,40,38,42,39,43,50,51,44,52,53/E:(3,4)(5,6)(39,40)(45,46)(47,48)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNO-O-O-OOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;d7;s7;;;;;s15;s15;s16;s8;;s5;s13;s17;s22;;s9s20;s14s24;s21;s25;s28s29;s7d9;d8s10;s10d12;s11s12;s12;s6s26;s13;s14;;d11;d13;d14;;s17s18;s15;s16;s28;s29;s30;s18s25;s23;s27;s39d43s51s52;s1;s2;s3;s4;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s34;s35;s35;s36;s45;s46;s47;s48;s49;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;0,1.0057,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-14.8156,-2.5668,0;-10.8156,-2.571,0;-12.0203,4.1575,0;-11.1532,4.6585,0;-11.8095,3.18,0;-10.407,3.9904,0;-.8675,1.5032,0;-.3641,-1.3665,0;-5.2066,.9978,0;-13.8156,-2.5678,0;-11.8114,1.43,0;-12.8156,-2.5689,0;-8.6735,2.9929,0;-.8653,-.5012,0;-11.8156,-2.57,0;-6.0733,1.4966,0;-7.8068,2.4941,0;-6.9401,1.9953,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-15.3147,-1.7002,0;-10.3166,-3.4376,0;-10.8135,-.571,0;2.6037,-1.4989,0;-15.3165,-3.4323,0;-10.3147,-1.7056,0;-12.8135,-.5689,0;-10.8149,3.0724,0;-12.7341,5.7553,0;-9.855,5.8321,0;-6.5721,.6298,0;-8.3056,1.6274,0;-6.4413,2.8621,0;-9.5403,3.4916,0;-11.8124,.43,0;-11.8146,-1.57,0;-11.8135,-.57,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-12.4955,4.002,0;-11.4475,5.0627,0;-12.3067,3.1273,0;-10.1139,4.3955,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.7967,-1.6172,0;-.1135,-1.7992,0;.0686,-1.1159,0;-5.456,.5644,0;-4.9572,1.4312,0;-13.8162,-3.0678,0;-13.8151,-2.0678,0;-12.3114,1.4306,0;-11.3114,1.4295,0;-12.8162,-3.0689,0;-12.8151,-2.0689,0;-8.4241,3.4262,0;-8.9229,2.5595,0;-1.1159,-.0686,0;-11.8162,-3.07,0;-5.8239,1.9299,0;-7.5574,2.9275,0;-7.1894,1.562,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;-13.2314,5.807,0;-9.9599,6.3209,0;-6.3215,.1972,0;-8.8056,1.6267,0;-5.9413,2.8628,0;

Duplicates ChEBI2251_s0_p0_t1;ChEBI2251_s0_p7_t1;ChEBI37660_s0_p7;ChEBI72788_s0_p0_t1;ChEBI72788_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2251_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2251_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2251_s0_p0_t1.sdf

Formula	C₃₀H₃₈N₆O₁₆P
MW	769.63
InChIKey	ZHAHWVAVMXKKOA-BGMVSETONA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	94
Number_Heavy_Atoms	53
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	22
HB_Donor	11
HB_Acceptor	14
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-2.32
logP	-1.0289
PSA	369.36
MR	179.592
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-648.22401
PM7_Total_Energy_ev	-10217.67868
PM7_Electronic_Energy_ev	-109868.33104
PM7_Dipole_Debye	55.05477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.364
PM7_LUMO_Energy_ev	2.899
PM7_COSMO_Area_square_ang	650.37
PM7_COSMO_Volue_cubic_ang	846.88
PM7_Electron_Affinity_ev	-2.899
PM7_Ionization_Energy_ev	-0.364
PM7_Energy_Gap_ev	2.535
PM7_Global_Hardness_ev	1.2675
PM7_Global_Softness_ev	0.7889546351084813
PM7_Chemical_Potential_ev	1.6315
PM7_Electronigativity_ev	-1.6315
PM7_Back_Donation_Energy_ev	-0.316875
PM7_Electrophilicity_ev	1.0500166666666666
OPENEYE_Name	(2~{S})-2-[[(2~{R},3~{S},4~{R},5~{S})-5-[(2~{R},3~{S},4~{S})-5-[4-[[(1~{R})-1-(2-amino-7-methyl-4-oxo-3~{H}-pteridin-6-yl)ethyl]amino]phenyl]-2,3,4-trihydroxy-pentoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxypentanedioate
SMILES	c1cc(ccc1CC(C(C(COC2C(C(C(O2)COP(=O)([O-])OC(C(=O)[O-])CCC(=O)[O-])O)O)O)O)O)NC(c3c(nc4c(n3)c(=O)[nH]c(n4)N)C)C
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)O[P@@](=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)N[C@@H](c1nc2c(nc1C)nc([nH]c2=O)N)C)O)O)O)O
InChI	1/C30H41N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/p-3/fC30H38N6O16P/h36H,31H2/q-3
InChI_3D	1S/C30H41N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/t12-,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1
AuxInfo	1/1/N:20,19,1,2,3,4,24,22,21,25,23,26,8,5,6,28,29,27,17,13,9,7,30,15,16,10,11,14,18,12,35,36,32,31,33,34,47,48,37,41,49,45,46,40,38,42,39,43,50,51,44,52,53/E:(3,4)(5,6)(39,40)(45,46)(47,48)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNO-O-O-OOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;d7;s7;;;;;s15;s15;s16;s8;;s5;s13;s17;s22;;s9s20;s14s24;s21;s25;s28s29;s7d9;d8s10;s10d12;s11s12;s12;s6s26;s13;s14;;d11;d13;d14;;s17s18;s15;s16;s28;s29;s30;s18s25;s23;s27;s39d43s51s52;s1;s2;s3;s4;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s34;s35;s35;s36;s45;s46;s47;s48;s49;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;0,1.0057,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-14.8156,-2.5668,0;-10.8156,-2.571,0;-12.0203,4.1575,0;-11.1532,4.6585,0;-11.8095,3.18,0;-10.407,3.9904,0;-.8675,1.5032,0;-.3641,-1.3665,0;-5.2066,.9978,0;-13.8156,-2.5678,0;-11.8114,1.43,0;-12.8156,-2.5689,0;-8.6735,2.9929,0;-.8653,-.5012,0;-11.8156,-2.57,0;-6.0733,1.4966,0;-7.8068,2.4941,0;-6.9401,1.9953,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-15.3147,-1.7002,0;-10.3166,-3.4376,0;-10.8135,-.571,0;2.6037,-1.4989,0;-15.3165,-3.4323,0;-10.3147,-1.7056,0;-12.8135,-.5689,0;-10.8149,3.0724,0;-12.7341,5.7553,0;-9.855,5.8321,0;-6.5721,.6298,0;-8.3056,1.6274,0;-6.4413,2.8621,0;-9.5403,3.4916,0;-11.8124,.43,0;-11.8146,-1.57,0;-11.8135,-.57,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-12.4955,4.002,0;-11.4475,5.0627,0;-12.3067,3.1273,0;-10.1139,4.3955,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.7967,-1.6172,0;-.1135,-1.7992,0;.0686,-1.1159,0;-5.456,.5644,0;-4.9572,1.4312,0;-13.8162,-3.0678,0;-13.8151,-2.0678,0;-12.3114,1.4306,0;-11.3114,1.4295,0;-12.8162,-3.0689,0;-12.8151,-2.0689,0;-8.4241,3.4262,0;-8.9229,2.5595,0;-1.1159,-.0686,0;-11.8162,-3.07,0;-5.8239,1.9299,0;-7.5574,2.9275,0;-7.1894,1.562,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;-13.2314,5.807,0;-9.9599,6.3209,0;-6.3215,.1972,0;-8.8056,1.6267,0;-5.9413,2.8628,0;
Duplicates	ChEBI2251_s0_p0_t1;ChEBI2251_s0_p7_t1;ChEBI37660_s0_p7;ChEBI72788_s0_p0_t1;ChEBI72788_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2251_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2251_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2251_s0_p0_t1.sdf