CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00250 (200)

Formula C₁₂H₁₂N₂O₂S

MW 248.3

InChIKey MQJKPEGWNLWLTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 3.927

PSA 94.56

MR 67.1888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.15763

PM7_Total_Energy_ev -2775.57131

PM7_Electronic_Energy_ev -17174.37184

PM7_Dipole_Debye 7.71005

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 259.28

PM7_COSMO_Volue_cubic_ang 279.58

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 8.747

PM7_Global_Hardness_ev 4.3735

PM7_Global_Softness_ev 0.22864982279638732

PM7_Chemical_Potential_ev -4.4065

PM7_Electronigativity_ev 4.4065

PM7_Back_Donation_Energy_ev -1.093375

PM7_Electrophilicity_ev 2.2198744998285127

OPENEYE_Name 4-(4-aminophenyl)sulfonylaniline

SMILES c1cc(ccc1N)S(=O)(=O)c2ccc(cc2)N

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N

InChI 1/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2

InChI_3D 1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:17.6/rA:29nCCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;s11s12d15d16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;/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;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;.433,7.2708,0;

Duplicates DB00250

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00250.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00250.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00250.sdf

Formula	C₁₂H₁₂N₂O₂S
MW	248.3
InChIKey	MQJKPEGWNLWLTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	3.927
PSA	94.56
MR	67.1888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.15763
PM7_Total_Energy_ev	-2775.57131
PM7_Electronic_Energy_ev	-17174.37184
PM7_Dipole_Debye	7.71005
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	259.28
PM7_COSMO_Volue_cubic_ang	279.58
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	8.747
PM7_Global_Hardness_ev	4.3735
PM7_Global_Softness_ev	0.22864982279638732
PM7_Chemical_Potential_ev	-4.4065
PM7_Electronigativity_ev	4.4065
PM7_Back_Donation_Energy_ev	-1.093375
PM7_Electrophilicity_ev	2.2198744998285127
OPENEYE_Name	4-(4-aminophenyl)sulfonylaniline
SMILES	c1cc(ccc1N)S(=O)(=O)c2ccc(cc2)N
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N
InChI	1/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2
InChI_3D	1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:17.6/rA:29nCCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;s11s12d15d16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;/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;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;.433,7.2708,0;
Duplicates	DB00250
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00250.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00250.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00250.sdf