CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3024 (983)

Formula C₆H₆NO₃S

MW 172.18

InChIKey BEHLMOQXOSLGHN-CSARSGJSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP 2.0551

PSA 74.78

MR 41.4765

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.92058

PM7_Total_Energy_ev -2068.66614

PM7_Electronic_Energy_ev -9694.35195

PM7_Dipole_Debye 8.43123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.366

PM7_LUMO_Energy_ev 3.325

PM7_COSMO_Area_square_ang 176.74

PM7_COSMO_Volue_cubic_ang 178.15

PM7_Electron_Affinity_ev -3.325

PM7_Ionization_Energy_ev 5.366

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -1.0205

PM7_Electronigativity_ev 1.0205

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 0.11982743642848924

OPENEYE_Name ~{N}-phenylsulfamate

SMILES c1ccc(cc1)NS(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)Nc1ccccc1

InChI 1/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)/p-1/fC6H6NO3S/q-1

InChI_3D 1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(8,9,10)/F:m/E:m/CRV:11.6/rA:17nCCCCCCNO-OOSHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s7s8d9d10;s1;s2;s3;s4;s5;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-1.7321,4.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;

Duplicates ChEBI3024

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3024.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3024.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3024.sdf

Formula	C₆H₆NO₃S
MW	172.18
InChIKey	BEHLMOQXOSLGHN-CSARSGJSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	2.0551
PSA	74.78
MR	41.4765
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.92058
PM7_Total_Energy_ev	-2068.66614
PM7_Electronic_Energy_ev	-9694.35195
PM7_Dipole_Debye	8.43123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.366
PM7_LUMO_Energy_ev	3.325
PM7_COSMO_Area_square_ang	176.74
PM7_COSMO_Volue_cubic_ang	178.15
PM7_Electron_Affinity_ev	-3.325
PM7_Ionization_Energy_ev	5.366
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-1.0205
PM7_Electronigativity_ev	1.0205
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	0.11982743642848924
OPENEYE_Name	~{N}-phenylsulfamate
SMILES	c1ccc(cc1)NS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)Nc1ccccc1
InChI	1/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)/p-1/fC6H6NO3S/q-1
InChI_3D	1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(8,9,10)/F:m/E:m/CRV:11.6/rA:17nCCCCCCNO-OOSHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s7s8d9d10;s1;s2;s3;s4;s5;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-1.7321,4.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;
Duplicates	ChEBI3024
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3024.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3024.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3024.sdf