CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186006 (100582)

Formula C₁₂H₁₂N₂O₃S

MW 264.3

InChIKey IYDSJDWESCGRKW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 3.6377

PSA 100.8

MR 68.0126

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.34326

PM7_Total_Energy_ev -3069.16576

PM7_Electronic_Energy_ev -18969.79952

PM7_Dipole_Debye 6.91786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.152

PM7_COSMO_Area_square_ang 270.82

PM7_COSMO_Volue_cubic_ang 293.28

PM7_Electron_Affinity_ev 0.152

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 2.3101796566921826

OPENEYE_Name ~{N}-[4-(4-aminophenyl)sulfonylphenyl]hydroxylamine

SMILES c1cc(ccc1N)S(=O)(=O)c2ccc(cc2)NO

Canonical_SMILES ONc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N

InChI 1/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2

InChI_3D 1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,15,16,18/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:18.6/rA:30nCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;s14;s11s12d15d16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;;0,6.0208,0;0,2.0104,0;0,4.0104,0;0,-1,0;0,7.0208,0;-1,3.0104,0;1,3.0104,0;-.866,7.5208,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;.433,-1.25,0;-.433,-1.25,0;.433,7.2708,0;-.866,8.0208,0;

Duplicates ChEBI186006

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186006.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186006.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186006.sdf

Formula	C₁₂H₁₂N₂O₃S
MW	264.3
InChIKey	IYDSJDWESCGRKW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	3.6377
PSA	100.8
MR	68.0126
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.34326
PM7_Total_Energy_ev	-3069.16576
PM7_Electronic_Energy_ev	-18969.79952
PM7_Dipole_Debye	6.91786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.152
PM7_COSMO_Area_square_ang	270.82
PM7_COSMO_Volue_cubic_ang	293.28
PM7_Electron_Affinity_ev	0.152
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	2.3101796566921826
OPENEYE_Name	~{N}-[4-(4-aminophenyl)sulfonylphenyl]hydroxylamine
SMILES	c1cc(ccc1N)S(=O)(=O)c2ccc(cc2)NO
Canonical_SMILES	ONc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N
InChI	1/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2
InChI_3D	1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,15,16,18/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:18.6/rA:30nCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;s14;s11s12d15d16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;;0,6.0208,0;0,2.0104,0;0,4.0104,0;0,-1,0;0,7.0208,0;-1,3.0104,0;1,3.0104,0;-.866,7.5208,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;.433,-1.25,0;-.433,-1.25,0;.433,7.2708,0;-.866,8.0208,0;
Duplicates	ChEBI186006
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186006.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186006.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186006.sdf