CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00911_t1 (1055)

Formula C₈H₁₄N₃O₄S

MW 248.28

InChIKey HJLSLZFTEKNLFI-CEIPWWEDNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 2.3526

PSA 109.06

MR 61.6247

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.59355

PM7_Total_Energy_ev -3077.70078

PM7_Electronic_Energy_ev -18830.80963

PM7_Dipole_Debye 12.03228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.727

PM7_LUMO_Energy_ev -5.684

PM7_COSMO_Area_square_ang 252.08

PM7_COSMO_Volue_cubic_ang 275.1

PM7_Electron_Affinity_ev 5.684

PM7_Ionization_Energy_ev 13.727

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -9.7055

PM7_Electronigativity_ev 9.7055

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 11.711641209747606

OPENEYE_Name 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazol-3-ium

SMILES c1c(n(c([nH+]1)C)CCS(=O)(=O)CC)N(=O)=O

Canonical_SMILES CCS(=O)(=O)CCn1c(C)[nH]cc1N(=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/p+1/fC8H14N3O4S/h9H/q+1

InChI_3D 1S/C8H14N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6,9H,3-5H2,1-2H3

AuxInfo 1/1/N:5,4,7,6,8,1,3,2,9,10,11,12,13,14,15,16/E:(12,13)(14,15)/F:m/E:m/CRV:11.5,16.6/rA:30nCCCCCCCCN+NNOOOOSHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;s1d3;s2s3s6;s2;d11;d11;;;s7s8d14d15;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;/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;1.2948,-.4048,0;

Duplicates DB00911_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00911_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00911_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00911_t1.sdf

Formula	C₈H₁₄N₃O₄S
MW	248.28
InChIKey	HJLSLZFTEKNLFI-CEIPWWEDNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	2.3526
PSA	109.06
MR	61.6247
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.59355
PM7_Total_Energy_ev	-3077.70078
PM7_Electronic_Energy_ev	-18830.80963
PM7_Dipole_Debye	12.03228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.727
PM7_LUMO_Energy_ev	-5.684
PM7_COSMO_Area_square_ang	252.08
PM7_COSMO_Volue_cubic_ang	275.1
PM7_Electron_Affinity_ev	5.684
PM7_Ionization_Energy_ev	13.727
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-9.7055
PM7_Electronigativity_ev	9.7055
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	11.711641209747606
OPENEYE_Name	1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazol-3-ium
SMILES	c1c(n(c([nH+]1)C)CCS(=O)(=O)CC)N(=O)=O
Canonical_SMILES	CCS(=O)(=O)CCn1c(C)[nH]cc1N(=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/p+1/fC8H14N3O4S/h9H/q+1
InChI_3D	1S/C8H14N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6,9H,3-5H2,1-2H3
AuxInfo	1/1/N:5,4,7,6,8,1,3,2,9,10,11,12,13,14,15,16/E:(12,13)(14,15)/F:m/E:m/CRV:11.5,16.6/rA:30nCCCCCCCCN+NNOOOOSHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;s1d3;s2s3s6;s2;d11;d11;;;s7s8d14d15;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;/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;1.2948,-.4048,0;
Duplicates	DB00911_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00911_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00911_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00911_t1.sdf