CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08641_t0 (8260)

Formula C₁₃H₁₆N₂O₇S

MW 344.34

InChIKey JPQYVEFTAZEPOD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.43

logP 2.6853

PSA 158.58

MR 80.393

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.5988

PM7_Total_Energy_ev -4426.22685

PM7_Electronic_Energy_ev -30889.11919

PM7_Dipole_Debye 5.13722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.433

PM7_LUMO_Energy_ev -1.891

PM7_COSMO_Area_square_ang 324.83

PM7_COSMO_Volue_cubic_ang 376.21

PM7_Electron_Affinity_ev 1.891

PM7_Ionization_Energy_ev 10.433

PM7_Energy_Gap_ev 8.542

PM7_Global_Hardness_ev 4.271

PM7_Global_Softness_ev 0.23413720440177943

PM7_Chemical_Potential_ev -6.162

PM7_Electronigativity_ev 6.162

PM7_Back_Donation_Energy_ev -1.06775

PM7_Electrophilicity_ev 4.44512339030672

OPENEYE_Name (2~{S},3~{S})-3-formyl-2-[[(4-nitrophenyl)sulfonylamino]methyl]pentanoic acid

SMILES c1cc(ccc1[N+](=O)[O-])S(=O)(=O)NCC(C(=O)O)C(C=O)CC

Canonical_SMILES CC[C@@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)[N](=O)O)C=O

InChI 1/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C13H17N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)(H,19,20)/t9-,12-/m1/s1

AuxInfo 1/1/N:9,10,1,2,3,4,11,7,12,5,6,13,8,14,15,17,18,22,16,19,20,21,23/E:(3,4)(5,6)(17,18)(19,20)(21,22)/F:9,10,1,2,3,4,11,7,12,5,6,13,8,14,15,17,22,18,16,19,20,21,23/E:(3,4)(5,6)(19,20)(21,22)/CRV:15.5,23.6/rA:39cCCCCCCCCCCCCCNN+O-OOOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;s7s10;s8s11s12;s11;s5;s15;d7;d8;d15;;;s8;s6s14d20d21;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.0981,4.6444,0;-1.2321,5.8764,0;-4.3301,6.5104,0;-3.4641,6.0104,0;-.866,4.5104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;0,4.0104,0;0,-1,0;.866,-1.5,0;-4.0981,4.6444,0;-.2321,5.8764,0;-.866,-1.5,0;1,3.0104,0;-1,3.0104,0;-1.7321,6.7425,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8481,4.2114,0;-4.0801,6.9434,0;-4.5801,6.0774,0;-4.7631,6.7604,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-1.116,4.0774,0;-.616,4.9434,0;-2.3481,5.9434,0;-1.9821,4.5774,0;.433,4.2604,0;-1.4821,7.1755,0;

Duplicates DB08641_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08641_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08641_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08641_t0.sdf

Formula	C₁₃H₁₆N₂O₇S
MW	344.34
InChIKey	JPQYVEFTAZEPOD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.43
logP	2.6853
PSA	158.58
MR	80.393
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.5988
PM7_Total_Energy_ev	-4426.22685
PM7_Electronic_Energy_ev	-30889.11919
PM7_Dipole_Debye	5.13722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.433
PM7_LUMO_Energy_ev	-1.891
PM7_COSMO_Area_square_ang	324.83
PM7_COSMO_Volue_cubic_ang	376.21
PM7_Electron_Affinity_ev	1.891
PM7_Ionization_Energy_ev	10.433
PM7_Energy_Gap_ev	8.542
PM7_Global_Hardness_ev	4.271
PM7_Global_Softness_ev	0.23413720440177943
PM7_Chemical_Potential_ev	-6.162
PM7_Electronigativity_ev	6.162
PM7_Back_Donation_Energy_ev	-1.06775
PM7_Electrophilicity_ev	4.44512339030672
OPENEYE_Name	(2~{S},3~{S})-3-formyl-2-[[(4-nitrophenyl)sulfonylamino]methyl]pentanoic acid
SMILES	c1cc(ccc1[N+](=O)[O-])S(=O)(=O)NCC(C(=O)O)C(C=O)CC
Canonical_SMILES	CC[C@@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)[N](=O)O)C=O
InChI	1/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C13H17N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)(H,19,20)/t9-,12-/m1/s1
AuxInfo	1/1/N:9,10,1,2,3,4,11,7,12,5,6,13,8,14,15,17,18,22,16,19,20,21,23/E:(3,4)(5,6)(17,18)(19,20)(21,22)/F:9,10,1,2,3,4,11,7,12,5,6,13,8,14,15,17,22,18,16,19,20,21,23/E:(3,4)(5,6)(19,20)(21,22)/CRV:15.5,23.6/rA:39cCCCCCCCCCCCCCNN+O-OOOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;s7s10;s8s11s12;s11;s5;s15;d7;d8;d15;;;s8;s6s14d20d21;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.0981,4.6444,0;-1.2321,5.8764,0;-4.3301,6.5104,0;-3.4641,6.0104,0;-.866,4.5104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;0,4.0104,0;0,-1,0;.866,-1.5,0;-4.0981,4.6444,0;-.2321,5.8764,0;-.866,-1.5,0;1,3.0104,0;-1,3.0104,0;-1.7321,6.7425,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8481,4.2114,0;-4.0801,6.9434,0;-4.5801,6.0774,0;-4.7631,6.7604,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-1.116,4.0774,0;-.616,4.9434,0;-2.3481,5.9434,0;-1.9821,4.5774,0;.433,4.2604,0;-1.4821,7.1755,0;
Duplicates	DB08641_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08641_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08641_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08641_t0.sdf