CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02067_t1 (2323)

Formula C₃₀H₃₃N₉O₁₃

MW 727.64

InChIKey ZLOMJLIQXBKNHU-KSFDGOTLNA-J

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 89

Number_Heavy_Atoms 52

Number_Rings 3

Number_Bonds 91

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 22

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -2.85

logP 0.6339

PSA 352.64

MR 184.138

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -489.78085

PM7_Total_Energy_ev -9647.52538

PM7_Electronic_Energy_ev -100048.88967

PM7_Dipole_Debye 75.76379

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.475

PM7_LUMO_Energy_ev 6.384

PM7_COSMO_Area_square_ang 653.27

PM7_COSMO_Volue_cubic_ang 818.76

PM7_Electron_Affinity_ev -6.384

PM7_Ionization_Energy_ev -0.475

PM7_Energy_Gap_ev 5.909

PM7_Global_Hardness_ev 2.9545

PM7_Global_Softness_ev 0.33846674564224066

PM7_Chemical_Potential_ev 3.4295

PM7_Electronigativity_ev -3.4295

PM7_Back_Donation_Energy_ev -0.738625

PM7_Electrophilicity_ev 1.9904332797427653

OPENEYE_Name (2~{S})-2-[[(4~{S})-4-[[(4~{S})-4-[[4-[[(6~{S})-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]pentanedioate

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCC(=O)[O-])NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O

Canonical_SMILES O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)[nH]c(n2)N

InChI 1/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/p-4/fC30H33N9O13/h33-36,38H,31H2/q-4

InChI_3D 1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17-,18-,19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,26,25,27,22,21,23,24,19,11,5,6,20,29,30,28,14,13,15,7,8,12,9,17,18,16,10,35,36,33,38,39,37,32,31,34,41,44,43,45,49,42,40,47,51,48,52,46,50/E:(1,2)(3,4)(43,44)(47,48)(49,50)(51,52)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;;;;;;;;s19;s13;s14;s15;s20;s21;s22;s23;s16s25;s17s26;s18s27;s9s10;s8d10;s8s19;s7s11s20;s10;s6s24;s12s28;s13s29;s14s30;d9;d11;d12;d13;d14;d15;d16;d17;d18;s15;s16;s17;s18;s1;s2;s3;s4;s11;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s33;s35;s35;s36;s37;s38;s39;/rC:-2.7555,3.133,0;-4.3853,2.538,0;-2.4108,2.1887,0;-4.0406,1.5938,0;-3.741,3.3028,0;-3.0516,1.4143,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8676,-1.4978,0;-4.0839,4.2422,0;-6.4405,8.1724,0;-8.7971,12.1026,0;-11.1537,16.0328,0;-6.3511,5.0114,0;-8.7077,8.9416,0;-11.0643,12.8718,0;0,1.0057,0;;-6.0976,7.233,0;-8.4542,11.1632,0;-10.8108,15.0934,0;-1.7237,.3023,0;-5.7547,6.2937,0;-8.1113,10.2239,0;-10.4679,14.154,0;-5.4118,5.3543,0;-7.7684,9.2845,0;-10.125,13.2147,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,1.5135,0;.8679,-.4978,0;4.3394,1.5081,0;-2.7087,.475,0;-5.0688,4.4149,0;-7.4255,8.3451,0;-9.7821,12.2753,0;2.6037,-1.4989,0;1.7334,-1.9981,0;-3.4418,5.0089,0;-5.7984,8.9391,0;-8.155,12.8692,0;-12.1387,16.2055,0;-6.5238,4.0264,0;-9.4744,9.5836,0;-11.2371,11.8868,0;-10.5116,16.7994,0;-7.1178,5.6534,0;-8.8805,7.9566,0;-11.831,13.5138,0;-2.435,3.5168,0;-4.8776,2.6251,0;-1.918,2.1038,0;-4.3627,1.2114,0;.4345,-1.7477,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-6.5673,7.0616,0;-5.6279,7.4045,0;-7.9845,11.3347,0;-8.9239,10.9918,0;-11.2805,14.922,0;-10.3411,15.2649,0;-1.8101,-.1902,0;-1.6373,.7947,0;-6.2244,6.1222,0;-5.285,6.4651,0;-7.6416,10.3953,0;-8.581,10.0524,0;-10.9376,13.9826,0;-9.9982,14.3255,0;-4.9421,5.5257,0;-7.2987,9.4559,0;-9.6553,13.3861,0;3.9078,-.2479,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;-3.0297,.0916,0;-5.3899,4.0316,0;-7.7465,7.9618,0;-10.1031,11.892,0;

Duplicates DB02067_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02067_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02067_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02067_t1.sdf

Formula	C₃₀H₃₃N₉O₁₃
MW	727.64
InChIKey	ZLOMJLIQXBKNHU-KSFDGOTLNA-J
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	89
Number_Heavy_Atoms	52
Number_Rings	3
Number_Bonds	91
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	22
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-2.85
logP	0.6339
PSA	352.64
MR	184.138
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-489.78085
PM7_Total_Energy_ev	-9647.52538
PM7_Electronic_Energy_ev	-100048.88967
PM7_Dipole_Debye	75.76379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.475
PM7_LUMO_Energy_ev	6.384
PM7_COSMO_Area_square_ang	653.27
PM7_COSMO_Volue_cubic_ang	818.76
PM7_Electron_Affinity_ev	-6.384
PM7_Ionization_Energy_ev	-0.475
PM7_Energy_Gap_ev	5.909
PM7_Global_Hardness_ev	2.9545
PM7_Global_Softness_ev	0.33846674564224066
PM7_Chemical_Potential_ev	3.4295
PM7_Electronigativity_ev	-3.4295
PM7_Back_Donation_Energy_ev	-0.738625
PM7_Electrophilicity_ev	1.9904332797427653
OPENEYE_Name	(2~{S})-2-[[(4~{S})-4-[[(4~{S})-4-[[4-[[(6~{S})-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCC(=O)[O-])NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
Canonical_SMILES	O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)[nH]c(n2)N
InChI	1/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/p-4/fC30H33N9O13/h33-36,38H,31H2/q-4
InChI_3D	1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17-,18-,19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,26,25,27,22,21,23,24,19,11,5,6,20,29,30,28,14,13,15,7,8,12,9,17,18,16,10,35,36,33,38,39,37,32,31,34,41,44,43,45,49,42,40,47,51,48,52,46,50/E:(1,2)(3,4)(43,44)(47,48)(49,50)(51,52)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;;;;;;;;s19;s13;s14;s15;s20;s21;s22;s23;s16s25;s17s26;s18s27;s9s10;s8d10;s8s19;s7s11s20;s10;s6s24;s12s28;s13s29;s14s30;d9;d11;d12;d13;d14;d15;d16;d17;d18;s15;s16;s17;s18;s1;s2;s3;s4;s11;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s33;s35;s35;s36;s37;s38;s39;/rC:-2.7555,3.133,0;-4.3853,2.538,0;-2.4108,2.1887,0;-4.0406,1.5938,0;-3.741,3.3028,0;-3.0516,1.4143,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8676,-1.4978,0;-4.0839,4.2422,0;-6.4405,8.1724,0;-8.7971,12.1026,0;-11.1537,16.0328,0;-6.3511,5.0114,0;-8.7077,8.9416,0;-11.0643,12.8718,0;0,1.0057,0;;-6.0976,7.233,0;-8.4542,11.1632,0;-10.8108,15.0934,0;-1.7237,.3023,0;-5.7547,6.2937,0;-8.1113,10.2239,0;-10.4679,14.154,0;-5.4118,5.3543,0;-7.7684,9.2845,0;-10.125,13.2147,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,1.5135,0;.8679,-.4978,0;4.3394,1.5081,0;-2.7087,.475,0;-5.0688,4.4149,0;-7.4255,8.3451,0;-9.7821,12.2753,0;2.6037,-1.4989,0;1.7334,-1.9981,0;-3.4418,5.0089,0;-5.7984,8.9391,0;-8.155,12.8692,0;-12.1387,16.2055,0;-6.5238,4.0264,0;-9.4744,9.5836,0;-11.2371,11.8868,0;-10.5116,16.7994,0;-7.1178,5.6534,0;-8.8805,7.9566,0;-11.831,13.5138,0;-2.435,3.5168,0;-4.8776,2.6251,0;-1.918,2.1038,0;-4.3627,1.2114,0;.4345,-1.7477,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-6.5673,7.0616,0;-5.6279,7.4045,0;-7.9845,11.3347,0;-8.9239,10.9918,0;-11.2805,14.922,0;-10.3411,15.2649,0;-1.8101,-.1902,0;-1.6373,.7947,0;-6.2244,6.1222,0;-5.285,6.4651,0;-7.6416,10.3953,0;-8.581,10.0524,0;-10.9376,13.9826,0;-9.9982,14.3255,0;-4.9421,5.5257,0;-7.2987,9.4559,0;-9.6553,13.3861,0;3.9078,-.2479,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;-3.0297,.0916,0;-5.3899,4.0316,0;-7.7465,7.9618,0;-10.1031,11.892,0;
Duplicates	DB02067_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02067_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02067_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02067_t1.sdf