CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03112 (3395)

Formula C₁₁H₁₈N₂O₃S

MW 258.33

InChIKey CUIOUBJXOZHWNJ-AHPDCHJINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 5

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 0.06

logP 1.8445

PSA 103.73

MR 74.1482

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.97324

PM7_Total_Energy_ev -3030.62912

PM7_Electronic_Energy_ev -19036.02608

PM7_Dipole_Debye 4.36634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 284.3

PM7_COSMO_Volue_cubic_ang 307.5

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -4.587

PM7_Electronigativity_ev 4.587

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 2.4736149776628262

OPENEYE_Name 6-[(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]hexanoic acid

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

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

InChI 1/C11H18N2O3S/c14-9(15)5-3-1-2-4-8-10-7(6-17-8)12-11(16)13-10/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/f/h12-14H

InChI_3D 1S/C11H18N2O3S/c14-9(15)5-3-1-2-4-8-10-7(6-17-8)12-11(16)13-10/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/t7-,8-,10-/m0/s1

AuxInfo 1/1/N:11,10,9,8,7,3,4,6,2,5,1,12,13,15,16,14,17/E:(14,15)/F:11,10,9,8,7,3,4,6,2,5,1,12,13,16,15,14,17/rA:35cCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2;s6;s7;s8;s9s10;s1s4;s1s5;d1;d2;s2;s3s6;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;/rC:;8.3196,-4.2277,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;7.4561,-3.7232,0;4.0023,-1.7055,0;6.5927,-3.2188,0;4.8658,-2.2099,0;5.7292,-2.7143,0;.5916,.8063,0;.5842,-.8118,0;-1,.0046,0;8.3144,-5.2277,0;9.1881,-3.7321,0;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;7.2039,-4.155,0;7.7083,-3.2915,0;4.2546,-1.2737,0;3.7501,-2.1372,0;6.3405,-3.6505,0;6.8449,-2.7871,0;5.118,-1.7782,0;4.6136,-2.6416,0;5.477,-3.1461,0;5.9814,-2.2826,0;.4393,1.2825,0;.4275,-1.2866,0;9.6199,-3.9843,0;

Duplicates DB03112

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03112.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03112.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03112.sdf

Formula	C₁₁H₁₈N₂O₃S
MW	258.33
InChIKey	CUIOUBJXOZHWNJ-AHPDCHJINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	5
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	0.06
logP	1.8445
PSA	103.73
MR	74.1482
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.97324
PM7_Total_Energy_ev	-3030.62912
PM7_Electronic_Energy_ev	-19036.02608
PM7_Dipole_Debye	4.36634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	284.3
PM7_COSMO_Volue_cubic_ang	307.5
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-4.587
PM7_Electronigativity_ev	4.587
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	2.4736149776628262
OPENEYE_Name	6-[(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]hexanoic acid
SMILES	C1(=O)NC2CSC(C2N1)CCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI	1/C11H18N2O3S/c14-9(15)5-3-1-2-4-8-10-7(6-17-8)12-11(16)13-10/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/f/h12-14H
InChI_3D	1S/C11H18N2O3S/c14-9(15)5-3-1-2-4-8-10-7(6-17-8)12-11(16)13-10/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/t7-,8-,10-/m0/s1
AuxInfo	1/1/N:11,10,9,8,7,3,4,6,2,5,1,12,13,15,16,14,17/E:(14,15)/F:11,10,9,8,7,3,4,6,2,5,1,12,13,16,15,14,17/rA:35cCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2;s6;s7;s8;s9s10;s1s4;s1s5;d1;d2;s2;s3s6;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;/rC:;8.3196,-4.2277,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;7.4561,-3.7232,0;4.0023,-1.7055,0;6.5927,-3.2188,0;4.8658,-2.2099,0;5.7292,-2.7143,0;.5916,.8063,0;.5842,-.8118,0;-1,.0046,0;8.3144,-5.2277,0;9.1881,-3.7321,0;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;7.2039,-4.155,0;7.7083,-3.2915,0;4.2546,-1.2737,0;3.7501,-2.1372,0;6.3405,-3.6505,0;6.8449,-2.7871,0;5.118,-1.7782,0;4.6136,-2.6416,0;5.477,-3.1461,0;5.9814,-2.2826,0;.4393,1.2825,0;.4275,-1.2866,0;9.6199,-3.9843,0;
Duplicates	DB03112
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03112.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03112.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03112.sdf