CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08165 (7735)

Formula C₉H₁₁NO₂S

MW 197.25

InChIKey XVQJTFMKKZBBSX-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 2.6038

PSA 68.54

MR 50.0614

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.32825

PM7_Total_Energy_ev -2207.59276

PM7_Electronic_Energy_ev -12261.77389

PM7_Dipole_Debye 4.35486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.71

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 211.49

PM7_COSMO_Volue_cubic_ang 219.01

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 9.71

PM7_Energy_Gap_ev 9.336

PM7_Global_Hardness_ev 4.668

PM7_Global_Softness_ev 0.21422450728363324

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -1.167

PM7_Electrophilicity_ev 2.7229824335904027

OPENEYE_Name indane-5-sulfonamide

SMILES c1cc(cc2c1CCC2)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccc2c(c1)CCC2

InChI 1/C9H11NO2S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,10,11,12)/f/h10H2

InChI_3D 1S/C9H11NO2S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,10,11,12)

AuxInfo 1/1/N:9,7,8,1,2,3,4,5,6,10,11,12,13/E:(11,12)/F:m/E:m/CRV:13.6/rA:24nCCCCCCCCCNOOSHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7s8;;;;s6s10d11d12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-1.7306,-2.0082,0;-1.3665,-.6417,0;-.3641,-2.3723,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;-2.164,-1.7588,0;-1.7299,-2.5082,0;

Duplicates DB08165

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08165.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08165.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08165.sdf

Formula	C₉H₁₁NO₂S
MW	197.25
InChIKey	XVQJTFMKKZBBSX-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	2.6038
PSA	68.54
MR	50.0614
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.32825
PM7_Total_Energy_ev	-2207.59276
PM7_Electronic_Energy_ev	-12261.77389
PM7_Dipole_Debye	4.35486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.71
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	211.49
PM7_COSMO_Volue_cubic_ang	219.01
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	9.71
PM7_Energy_Gap_ev	9.336
PM7_Global_Hardness_ev	4.668
PM7_Global_Softness_ev	0.21422450728363324
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-1.167
PM7_Electrophilicity_ev	2.7229824335904027
OPENEYE_Name	indane-5-sulfonamide
SMILES	c1cc(cc2c1CCC2)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccc2c(c1)CCC2
InChI	1/C9H11NO2S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,10,11,12)/f/h10H2
InChI_3D	1S/C9H11NO2S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,10,11,12)
AuxInfo	1/1/N:9,7,8,1,2,3,4,5,6,10,11,12,13/E:(11,12)/F:m/E:m/CRV:13.6/rA:24nCCCCCCCCCNOOSHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7s8;;;;s6s10d11d12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-1.7306,-2.0082,0;-1.3665,-.6417,0;-.3641,-2.3723,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;-2.164,-1.7588,0;-1.7299,-2.5082,0;
Duplicates	DB08165
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08165.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08165.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08165.sdf