CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08528 (8137)

Formula C₁₅H₁₄N₂O₂S

MW 286.35

InChIKey SWGDXLAZBZDUBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 4.25208

PSA 92.33

MR 77.4314

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.19052

PM7_Total_Energy_ev -3170.54944

PM7_Electronic_Energy_ev -22075.2763

PM7_Dipole_Debye 7.31732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 292.4

PM7_COSMO_Volue_cubic_ang 333.96

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 3.2137245521927116

OPENEYE_Name 2-amino-6-(3,5-dimethylphenyl)sulfonyl-benzonitrile

SMILES C(#N)c1c(cccc1S(=O)(=O)c2cc(cc(c2)C)C)N

Canonical_SMILES N#Cc1c(N)cccc1S(=O)(=O)c1cc(C)cc(c1)C

InChI 1/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3

InChI_3D 1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3

AuxInfo 1/0/N:14,15,2,3,4,5,6,7,1,9,10,13,8,11,12,16,17,18,19,20/E:(1,2)(7,8)(10,11)(18,19)/CRV:20.6/rA:34nCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1;d5s6;s5d7;s3d8;d4s8;d6s7;s9;s10;t1;s11;;;s12s13d18d19;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s17;s17;/rC:1.735,2.0001,0;-.8675,.4975,0;;-.8675,1.5027,0;0,6.0208,0;-.8675,4.5181,0;.8675,4.5181,0;.8675,1.5027,0;-.8675,5.5233,0;.8675,5.5233,0;.8675,.4975,0;0,2.0104,0;0,4.0104,0;-1.7328,6.0246,0;1.7328,6.0246,0;2.6025,2.4976,0;1.7328,-.0038,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;0,6.5208,0;-1.3012,4.2694,0;1.3012,4.2694,0;-1.4822,6.4572,0;-1.9834,5.5919,0;-2.1654,6.2752,0;1.4822,6.4572,0;1.9834,5.5919,0;2.1654,6.2752,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates DB08528

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08528.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08528.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08528.sdf

Formula	C₁₅H₁₄N₂O₂S
MW	286.35
InChIKey	SWGDXLAZBZDUBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	4.25208
PSA	92.33
MR	77.4314
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.19052
PM7_Total_Energy_ev	-3170.54944
PM7_Electronic_Energy_ev	-22075.2763
PM7_Dipole_Debye	7.31732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	292.4
PM7_COSMO_Volue_cubic_ang	333.96
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	3.2137245521927116
OPENEYE_Name	2-amino-6-(3,5-dimethylphenyl)sulfonyl-benzonitrile
SMILES	C(#N)c1c(cccc1S(=O)(=O)c2cc(cc(c2)C)C)N
Canonical_SMILES	N#Cc1c(N)cccc1S(=O)(=O)c1cc(C)cc(c1)C
InChI	1/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
InChI_3D	1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
AuxInfo	1/0/N:14,15,2,3,4,5,6,7,1,9,10,13,8,11,12,16,17,18,19,20/E:(1,2)(7,8)(10,11)(18,19)/CRV:20.6/rA:34nCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1;d5s6;s5d7;s3d8;d4s8;d6s7;s9;s10;t1;s11;;;s12s13d18d19;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s17;s17;/rC:1.735,2.0001,0;-.8675,.4975,0;;-.8675,1.5027,0;0,6.0208,0;-.8675,4.5181,0;.8675,4.5181,0;.8675,1.5027,0;-.8675,5.5233,0;.8675,5.5233,0;.8675,.4975,0;0,2.0104,0;0,4.0104,0;-1.7328,6.0246,0;1.7328,6.0246,0;2.6025,2.4976,0;1.7328,-.0038,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;0,6.5208,0;-1.3012,4.2694,0;1.3012,4.2694,0;-1.4822,6.4572,0;-1.9834,5.5919,0;-2.1654,6.2752,0;1.4822,6.4572,0;1.9834,5.5919,0;2.1654,6.2752,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	DB08528
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08528.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08528.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08528.sdf