CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188552_t0 (2530537)

Formula C₉H₆N₂O₄S

MW 238.22

InChIKey AFHDNSVVSGWUSX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP 2.90118

PSA 115.97

MR 55.6665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.39351

PM7_Total_Energy_ev -2911.98347

PM7_Electronic_Energy_ev -15339.41659

PM7_Dipole_Debye 1.56774

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.179

PM7_LUMO_Energy_ev -2.044

PM7_COSMO_Area_square_ang 242.42

PM7_COSMO_Volue_cubic_ang 250.6

PM7_Electron_Affinity_ev 2.044

PM7_Ionization_Energy_ev 11.179

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -6.6115

PM7_Electronigativity_ev 6.6115

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 4.78510478927203

OPENEYE_Name (~{E})-3-(4-nitrophenyl)sulfonylprop-2-enenitrile

SMILES C(#N)C=CS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]

Canonical_SMILES N#C/C=C/S(=O)(=O)c1ccc(cc1)[N](=O)O

InChI 1/C9H6N2O4S/c10-6-1-7-16(14,15)9-4-2-8(3-5-9)11(12)13/h1-5,7H

InChI_3D 1S/C9H7N2O4S/c10-6-1-7-16(14,15)9-4-2-8(3-5-9)11(12)13/h1-5,7H,(H,12,13)/b7-1+

AuxInfo 1/0/N:8,2,3,4,5,1,9,6,7,10,11,12,13,14,15,16/E:(2,3)(4,5)(12,13)(14,15)/CRV:11.5,16.6/rA:22nCCCCCCCCCNN+O-OOOSHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1;w8;t1;s6;s11;d11;;;s7s9d14d15;s2;s3;s4;s5;s8;s9;/rC:-.866,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.5104,0;0,4.0104,0;-.866,6.5104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,4.2604,0;.433,4.2604,0;

Duplicates CHEMBL5188552_t0;CHEMBL5188552_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188552_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188552_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188552_t0.sdf

Formula	C₉H₆N₂O₄S
MW	238.22
InChIKey	AFHDNSVVSGWUSX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	2.90118
PSA	115.97
MR	55.6665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.39351
PM7_Total_Energy_ev	-2911.98347
PM7_Electronic_Energy_ev	-15339.41659
PM7_Dipole_Debye	1.56774
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.179
PM7_LUMO_Energy_ev	-2.044
PM7_COSMO_Area_square_ang	242.42
PM7_COSMO_Volue_cubic_ang	250.6
PM7_Electron_Affinity_ev	2.044
PM7_Ionization_Energy_ev	11.179
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-6.6115
PM7_Electronigativity_ev	6.6115
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	4.78510478927203
OPENEYE_Name	(~{E})-3-(4-nitrophenyl)sulfonylprop-2-enenitrile
SMILES	C(#N)C=CS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
Canonical_SMILES	N#C/C=C/S(=O)(=O)c1ccc(cc1)[N](=O)O
InChI	1/C9H6N2O4S/c10-6-1-7-16(14,15)9-4-2-8(3-5-9)11(12)13/h1-5,7H
InChI_3D	1S/C9H7N2O4S/c10-6-1-7-16(14,15)9-4-2-8(3-5-9)11(12)13/h1-5,7H,(H,12,13)/b7-1+
AuxInfo	1/0/N:8,2,3,4,5,1,9,6,7,10,11,12,13,14,15,16/E:(2,3)(4,5)(12,13)(14,15)/CRV:11.5,16.6/rA:22nCCCCCCCCCNN+O-OOOSHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1;w8;t1;s6;s11;d11;;;s7s9d14d15;s2;s3;s4;s5;s8;s9;/rC:-.866,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.5104,0;0,4.0104,0;-.866,6.5104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,4.2604,0;.433,4.2604,0;
Duplicates	CHEMBL5188552_t0;CHEMBL5188552_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188552_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188552_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188552_t0.sdf