CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00121 (15)

Formula C₁₀H₁₆N₂O₃S

MW 244.31

InChIKey YBJHBAHKTGYVGT-MNZMCXTRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 4

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 -0.43

logP 1.4544

PSA 103.73

MR 69.3412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.60744

PM7_Total_Energy_ev -2880.65299

PM7_Electronic_Energy_ev -17565.00282

PM7_Dipole_Debye 6.07018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 264.14

PM7_COSMO_Volue_cubic_ang 286.05

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.4977387098671056

OPENEYE_Name 5-[(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]pentanoic acid

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

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

InChI 1/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/f/h11-13H

InChI_3D 1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

AuxInfo 1/1/N:10,9,8,7,3,4,6,2,5,1,11,12,14,15,13,16/E:(13,14)/F:10,9,8,7,3,4,6,2,5,1,11,12,15,14,13,16/rA:32cCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2;s6;s7;s8s9;s1s4;s1s5;d1;d2;s2;s3s6;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;/rC:;7.4561,-3.7232,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;6.5927,-3.2188,0;4.0023,-1.7055,0;5.7292,-2.7143,0;4.8658,-2.2099,0;.5916,.8063,0;.5842,-.8118,0;-1,.0046,0;7.451,-4.7232,0;8.3247,-3.2277,0;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;6.3405,-3.6505,0;6.8449,-2.7871,0;4.2546,-1.2737,0;3.7501,-2.1372,0;5.477,-3.1461,0;5.9814,-2.2826,0;5.118,-1.7782,0;4.6136,-2.6416,0;.4393,1.2825,0;.4275,-1.2866,0;8.7564,-3.4799,0;

Duplicates DB00121;DB04650

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00121.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00121.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00121.sdf

Formula	C₁₀H₁₆N₂O₃S
MW	244.31
InChIKey	YBJHBAHKTGYVGT-MNZMCXTRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	4
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	-0.43
logP	1.4544
PSA	103.73
MR	69.3412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.60744
PM7_Total_Energy_ev	-2880.65299
PM7_Electronic_Energy_ev	-17565.00282
PM7_Dipole_Debye	6.07018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	264.14
PM7_COSMO_Volue_cubic_ang	286.05
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.4977387098671056
OPENEYE_Name	5-[(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]pentanoic acid
SMILES	C1(=O)NC2CSC(C2N1)CCCCC(=O)O
Canonical_SMILES	OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI	1/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/f/h11-13H
InChI_3D	1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
AuxInfo	1/1/N:10,9,8,7,3,4,6,2,5,1,11,12,14,15,13,16/E:(13,14)/F:10,9,8,7,3,4,6,2,5,1,11,12,15,14,13,16/rA:32cCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2;s6;s7;s8s9;s1s4;s1s5;d1;d2;s2;s3s6;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;/rC:;7.4561,-3.7232,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;6.5927,-3.2188,0;4.0023,-1.7055,0;5.7292,-2.7143,0;4.8658,-2.2099,0;.5916,.8063,0;.5842,-.8118,0;-1,.0046,0;7.451,-4.7232,0;8.3247,-3.2277,0;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;6.3405,-3.6505,0;6.8449,-2.7871,0;4.2546,-1.2737,0;3.7501,-2.1372,0;5.477,-3.1461,0;5.9814,-2.2826,0;5.118,-1.7782,0;4.6136,-2.6416,0;.4393,1.2825,0;.4275,-1.2866,0;8.7564,-3.4799,0;
Duplicates	DB00121;DB04650
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00121.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00121.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00121.sdf