CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02674 (2950)

Formula C₉H₁₄N₂O₃S

MW 230.28

InChIKey AINAXQHKYSZESH-ATKJWHQRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.93

logP 1.0643

PSA 103.73

MR 64.5342

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.74505

PM7_Total_Energy_ev -2730.6977

PM7_Electronic_Energy_ev -16153.76848

PM7_Dipole_Debye 4.38245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 244.03

PM7_COSMO_Volue_cubic_ang 263.47

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.544566888157121

OPENEYE_Name 4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butanoic acid

SMILES C1(=O)NC2CSC(C2N1)CCCC(=O)O

Canonical_SMILES OC(=O)CCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2

InChI 1/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/f/h10-12H

InChI_3D 1S/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6-,8-/m0/s1

AuxInfo 1/1/N:9,8,7,3,4,6,2,5,1,10,11,13,14,12,15/E:(12,13)/F:9,8,7,3,4,6,2,5,1,10,11,14,13,12,15/rA:29cCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2;s6;s7s8;s1s4;s1s5;d1;d2;s2;s3s6;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;/rC:;6.5927,-3.2188,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;5.7292,-2.7143,0;4.0023,-1.7055,0;4.8658,-2.2099,0;.5916,.8063,0;.5842,-.8118,0;-1,.0046,0;6.5875,-4.2188,0;7.4613,-2.7232,0;3.0866,-.0122,0;2.297,1.2612,0;2.9334,1.0527,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;5.477,-3.1461,0;5.9814,-2.2826,0;4.2546,-1.2737,0;3.7501,-2.1372,0;4.6136,-2.6416,0;5.118,-1.7782,0;.4393,1.2825,0;.4275,-1.2866,0;7.893,-2.9755,0;

Duplicates DB02674

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02674.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02674.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02674.sdf

Formula	C₉H₁₄N₂O₃S
MW	230.28
InChIKey	AINAXQHKYSZESH-ATKJWHQRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.93
logP	1.0643
PSA	103.73
MR	64.5342
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.74505
PM7_Total_Energy_ev	-2730.6977
PM7_Electronic_Energy_ev	-16153.76848
PM7_Dipole_Debye	4.38245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	244.03
PM7_COSMO_Volue_cubic_ang	263.47
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.544566888157121
OPENEYE_Name	4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butanoic acid
SMILES	C1(=O)NC2CSC(C2N1)CCCC(=O)O
Canonical_SMILES	OC(=O)CCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI	1/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/f/h10-12H
InChI_3D	1S/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6-,8-/m0/s1
AuxInfo	1/1/N:9,8,7,3,4,6,2,5,1,10,11,13,14,12,15/E:(12,13)/F:9,8,7,3,4,6,2,5,1,10,11,14,13,12,15/rA:29cCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2;s6;s7s8;s1s4;s1s5;d1;d2;s2;s3s6;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;/rC:;6.5927,-3.2188,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;5.7292,-2.7143,0;4.0023,-1.7055,0;4.8658,-2.2099,0;.5916,.8063,0;.5842,-.8118,0;-1,.0046,0;6.5875,-4.2188,0;7.4613,-2.7232,0;3.0866,-.0122,0;2.297,1.2612,0;2.9334,1.0527,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;5.477,-3.1461,0;5.9814,-2.2826,0;4.2546,-1.2737,0;3.7501,-2.1372,0;4.6136,-2.6416,0;5.118,-1.7782,0;.4393,1.2825,0;.4275,-1.2866,0;7.893,-2.9755,0;
Duplicates	DB02674
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02674.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02674.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02674.sdf