CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00911_t0 (1054)

Formula C₈H₁₃N₃O₄S

MW 247.27

InChIKey HJLSLZFTEKNLFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.41

logP 2.0298

PSA 110

MR 59.0815

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.65702

PM7_Total_Energy_ev -3071.24232

PM7_Electronic_Energy_ev -18498.32596

PM7_Dipole_Debye 5.18257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.325

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 250.75

PM7_COSMO_Volue_cubic_ang 273.38

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 10.325

PM7_Energy_Gap_ev 9.149

PM7_Global_Hardness_ev 4.5745

PM7_Global_Softness_ev 0.21860312602470217

PM7_Chemical_Potential_ev -5.7505

PM7_Electronigativity_ev 5.7505

PM7_Back_Donation_Energy_ev -1.143625

PM7_Electrophilicity_ev 3.614411438408569

OPENEYE_Name 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole

SMILES c1c(n(c(n1)C)CCS(=O)(=O)CC)[N+](=O)[O-]

Canonical_SMILES CCS(=O)(=O)CCn1c(C)ncc1[N](=O)O

InChI 1/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3

InChI_3D 1S/C8H14N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3,(H,12,13)

AuxInfo 1/0/N:5,4,7,6,8,1,3,2,9,10,11,12,13,14,15,16/E:(12,13)(14,15)/CRV:11.5,16.6/rA:29nCCCCCCCCNNN+O-OOOSHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;s1d3;s2s3s6;s2;s11;d11;;;s7s8d14d15;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4931,6.5426,0;.4992,2.5426,0;.4946,5.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;1.4961,4.5441,0;-.5039,4.5411,0;.4961,4.5426,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.0069,6.5418,0;.9931,6.5434,0;.4923,7.0426,0;.9992,2.5434,0;-.0008,2.5418,0;.9946,5.5434,0;-.0054,5.5418,0;-.0024,3.5418,0;.9976,3.5434,0;

Duplicates DB00911_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00911_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00911_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00911_t0.sdf

Formula	C₈H₁₃N₃O₄S
MW	247.27
InChIKey	HJLSLZFTEKNLFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.41
logP	2.0298
PSA	110
MR	59.0815
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.65702
PM7_Total_Energy_ev	-3071.24232
PM7_Electronic_Energy_ev	-18498.32596
PM7_Dipole_Debye	5.18257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.325
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	250.75
PM7_COSMO_Volue_cubic_ang	273.38
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	10.325
PM7_Energy_Gap_ev	9.149
PM7_Global_Hardness_ev	4.5745
PM7_Global_Softness_ev	0.21860312602470217
PM7_Chemical_Potential_ev	-5.7505
PM7_Electronigativity_ev	5.7505
PM7_Back_Donation_Energy_ev	-1.143625
PM7_Electrophilicity_ev	3.614411438408569
OPENEYE_Name	1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole
SMILES	c1c(n(c(n1)C)CCS(=O)(=O)CC)[N+](=O)[O-]
Canonical_SMILES	CCS(=O)(=O)CCn1c(C)ncc1[N](=O)O
InChI	1/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3
InChI_3D	1S/C8H14N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3,(H,12,13)
AuxInfo	1/0/N:5,4,7,6,8,1,3,2,9,10,11,12,13,14,15,16/E:(12,13)(14,15)/CRV:11.5,16.6/rA:29nCCCCCCCCNNN+O-OOOSHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;s1d3;s2s3s6;s2;s11;d11;;;s7s8d14d15;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4931,6.5426,0;.4992,2.5426,0;.4946,5.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;1.4961,4.5441,0;-.5039,4.5411,0;.4961,4.5426,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.0069,6.5418,0;.9931,6.5434,0;.4923,7.0426,0;.9992,2.5434,0;-.0008,2.5418,0;.9946,5.5434,0;-.0054,5.5418,0;-.0024,3.5418,0;.9976,3.5434,0;
Duplicates	DB00911_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00911_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00911_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00911_t0.sdf