CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195024 (108222)

Formula C₉H₁₃NO₂S

MW 199.27

InChIKey WZKOKGOAHBIPCI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.3261

PSA 45.76

MR 52.205

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.52583

PM7_Total_Energy_ev -2234.35813

PM7_Electronic_Energy_ev -12909.77367

PM7_Dipole_Debye 7.0448

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.341

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 218.65

PM7_COSMO_Volue_cubic_ang 236.81

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 9.341

PM7_Energy_Gap_ev 8.945

PM7_Global_Hardness_ev 4.4725

PM7_Global_Softness_ev 0.22358859698155395

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -1.118125

PM7_Electrophilicity_ev 2.64978113471213

OPENEYE_Name ~{N},~{N},4-trimethylbenzenesulfonamide

SMILES c1cc(ccc1C)S(=O)(=O)N(C)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)N(C)C

InChI 1/C9H13NO2S/c1-8-4-6-9(7-5-8)13(11,12)10(2)3/h4-7H,1-3H3

InChI_3D 1S/C9H13NO2S/c1-8-4-6-9(7-5-8)13(11,12)10(2)3/h4-7H,1-3H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10,11,12,13/E:(2,3)(4,5)(6,7)(11,12)/CRV:13.6/rA:26nCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;;;s6s10d11d12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,4.5104,0;-.866,4.5104,0;0,4.0104,0;1,3.0104,0;-1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.616,4.9434,0;1.116,4.0774,0;1.299,4.7604,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;

Duplicates ChEBI195024

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195024.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195024.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195024.sdf

Formula	C₉H₁₃NO₂S
MW	199.27
InChIKey	WZKOKGOAHBIPCI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.3261
PSA	45.76
MR	52.205
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.52583
PM7_Total_Energy_ev	-2234.35813
PM7_Electronic_Energy_ev	-12909.77367
PM7_Dipole_Debye	7.0448
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.341
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	218.65
PM7_COSMO_Volue_cubic_ang	236.81
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	9.341
PM7_Energy_Gap_ev	8.945
PM7_Global_Hardness_ev	4.4725
PM7_Global_Softness_ev	0.22358859698155395
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-1.118125
PM7_Electrophilicity_ev	2.64978113471213
OPENEYE_Name	~{N},~{N},4-trimethylbenzenesulfonamide
SMILES	c1cc(ccc1C)S(=O)(=O)N(C)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)N(C)C
InChI	1/C9H13NO2S/c1-8-4-6-9(7-5-8)13(11,12)10(2)3/h4-7H,1-3H3
InChI_3D	1S/C9H13NO2S/c1-8-4-6-9(7-5-8)13(11,12)10(2)3/h4-7H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10,11,12,13/E:(2,3)(4,5)(6,7)(11,12)/CRV:13.6/rA:26nCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;;;s6s10d11d12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,4.5104,0;-.866,4.5104,0;0,4.0104,0;1,3.0104,0;-1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.616,4.9434,0;1.116,4.0774,0;1.299,4.7604,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;
Duplicates	ChEBI195024
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195024.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195024.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195024.sdf