CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32701 (10382)

Formula C₁₂H₁₁NO₄S

MW 265.28

InChIKey MMVAWBIOMJBQHT-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 3.6537

PSA 84.01

MR 67.9975

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.99271

PM7_Total_Energy_ev -3164.28322

PM7_Electronic_Energy_ev -18780.2738

PM7_Dipole_Debye 4.60295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 271.9

PM7_COSMO_Volue_cubic_ang 288.47

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 3.311110187110187

OPENEYE_Name (4-phenylanilino) hydrogen sulfate

SMILES c1ccc(cc1)c2ccc(cc2)NOS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)ONc1ccc(cc1)c1ccccc1

InChI 1/C12H11NO4S/c14-18(15,16)17-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,(H,14,15,16)/f/h14H

InChI_3D 1S/C12H11NO4S/c14-18(15,16)17-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,(H,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(2,3)(4,5)(6,7)(8,9)(14,15,16)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,16,14,15,17,18/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:18.6/rA:29nCCCCCCCCCCCCNOOOOSHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;;;;s13;d14d15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;-1.866,7.5208,0;.134,7.5208,0;-.866,8.5208,0;-.866,6.5208,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;.433,6.2708,0;-1.299,8.7708,0;

Duplicates ChEBI32701

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32701.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32701.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32701.sdf

Formula	C₁₂H₁₁NO₄S
MW	265.28
InChIKey	MMVAWBIOMJBQHT-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	3.6537
PSA	84.01
MR	67.9975
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.99271
PM7_Total_Energy_ev	-3164.28322
PM7_Electronic_Energy_ev	-18780.2738
PM7_Dipole_Debye	4.60295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	271.9
PM7_COSMO_Volue_cubic_ang	288.47
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	3.311110187110187
OPENEYE_Name	(4-phenylanilino) hydrogen sulfate
SMILES	c1ccc(cc1)c2ccc(cc2)NOS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)ONc1ccc(cc1)c1ccccc1
InChI	1/C12H11NO4S/c14-18(15,16)17-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,(H,14,15,16)/f/h14H
InChI_3D	1S/C12H11NO4S/c14-18(15,16)17-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,(H,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(2,3)(4,5)(6,7)(8,9)(14,15,16)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,16,14,15,17,18/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:18.6/rA:29nCCCCCCCCCCCCNOOOOSHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;;;;s13;d14d15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;-1.866,7.5208,0;.134,7.5208,0;-.866,8.5208,0;-.866,6.5208,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;.433,6.2708,0;-1.299,8.7708,0;
Duplicates	ChEBI32701
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32701.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32701.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32701.sdf