CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04503 (4810)

Formula C₁₇H₂₀N₂O₉S

MW 428.41

InChIKey NDDOUBGQRWFVQM-JYJKRXKFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.97

logP 1.3817

PSA 186.76

MR 101.001

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.11505

PM7_Total_Energy_ev -5565.93051

PM7_Electronic_Energy_ev -44024.31761

PM7_Dipole_Debye 8.08017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 377.3

PM7_COSMO_Volue_cubic_ang 472.88

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -5.4695

PM7_Electronigativity_ev 5.4695

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 3.488679912536443

OPENEYE_Name (2~{S})-2-[[4-[(1~{S},2~{R})-2-carboxypyrrolidin-1-yl]sulfonylbenzoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)S(=O)(=O)N2CCCC2C(=O)O

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)O

InChI 1/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/f/h18,20,23,25H

InChI_3D 1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1

AuxInfo 1/1/N:11,12,1,2,3,4,16,15,13,5,6,17,14,9,7,10,8,19,18,22,27,20,23,28,21,26,24,25,29/E:(3,4)(5,6)(20,21)(23,24)(25,26)(27,28)/F:11,12,1,2,3,4,16,15,13,5,6,17,14,9,7,10,8,19,18,27,22,20,28,23,26,21,24,25,29/E:(3,4)(5,6)(27,28)/CRV:29.6/rA:49cCCCCCCCCCCCCCCCCCNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s11;s8s12;s9;s15;s10s16;s13s14;s7s17;d7;d8;d9;d10;;;s8;s9;s10;s6s18d24d25;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s19;s26;s27;s28;/rC:1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4947,5.553,0;.4977,3.5426,0;.4931,6.553,0;2.9108,.2372,0;-.3798,11.0517,0;-1.3752,8.0501,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3782,10.0517,0;-.3767,9.0517,0;-.3752,8.0517,0;.5008,1.5426,0;-.3736,7.0517,0;1.3584,7.0543,0;3.7208,.8236,0;-1.2465,11.5503,0;-1.8739,7.1834,0;1.4993,2.5441,0;-.5007,2.5411,0;3.0136,-.7575,0;.4855,11.553,0;-1.8765,8.9154,0;.4993,2.5426,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.8782,10.0509,0;.1218,10.0524,0;-.8767,9.0509,0;.1233,9.0524,0;.1248,8.0524,0;-.8063,6.801,0;3.47,-.9616,0;.4847,12.053,0;-2.3765,8.9146,0;

Duplicates DB04503

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04503.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04503.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04503.sdf

Formula	C₁₇H₂₀N₂O₉S
MW	428.41
InChIKey	NDDOUBGQRWFVQM-JYJKRXKFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.97
logP	1.3817
PSA	186.76
MR	101.001
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.11505
PM7_Total_Energy_ev	-5565.93051
PM7_Electronic_Energy_ev	-44024.31761
PM7_Dipole_Debye	8.08017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	377.3
PM7_COSMO_Volue_cubic_ang	472.88
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-5.4695
PM7_Electronigativity_ev	5.4695
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	3.488679912536443
OPENEYE_Name	(2~{S})-2-[[4-[(1~{S},2~{R})-2-carboxypyrrolidin-1-yl]sulfonylbenzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)S(=O)(=O)N2CCCC2C(=O)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)O
InChI	1/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/f/h18,20,23,25H
InChI_3D	1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1
AuxInfo	1/1/N:11,12,1,2,3,4,16,15,13,5,6,17,14,9,7,10,8,19,18,22,27,20,23,28,21,26,24,25,29/E:(3,4)(5,6)(20,21)(23,24)(25,26)(27,28)/F:11,12,1,2,3,4,16,15,13,5,6,17,14,9,7,10,8,19,18,27,22,20,28,23,26,21,24,25,29/E:(3,4)(5,6)(27,28)/CRV:29.6/rA:49cCCCCCCCCCCCCCCCCCNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s11;s8s12;s9;s15;s10s16;s13s14;s7s17;d7;d8;d9;d10;;;s8;s9;s10;s6s18d24d25;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s19;s26;s27;s28;/rC:1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4947,5.553,0;.4977,3.5426,0;.4931,6.553,0;2.9108,.2372,0;-.3798,11.0517,0;-1.3752,8.0501,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3782,10.0517,0;-.3767,9.0517,0;-.3752,8.0517,0;.5008,1.5426,0;-.3736,7.0517,0;1.3584,7.0543,0;3.7208,.8236,0;-1.2465,11.5503,0;-1.8739,7.1834,0;1.4993,2.5441,0;-.5007,2.5411,0;3.0136,-.7575,0;.4855,11.553,0;-1.8765,8.9154,0;.4993,2.5426,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.8782,10.0509,0;.1218,10.0524,0;-.8767,9.0509,0;.1233,9.0524,0;.1248,8.0524,0;-.8063,6.801,0;3.47,-.9616,0;.4847,12.053,0;-2.3765,8.9146,0;
Duplicates	DB04503
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04503.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04503.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04503.sdf