CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191961 (2534315)

Formula C₁₇H₂₂N₂O₂S

MW 318.43

InChIKey JIJIIPYEAFOKPQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 4.3846

PSA 57.79

MR 91.3647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.94923

PM7_Total_Energy_ev -3524.43697

PM7_Electronic_Energy_ev -27399.71631

PM7_Dipole_Debye 6.23817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -0.091

PM7_COSMO_Area_square_ang 323.96

PM7_COSMO_Volue_cubic_ang 393.24

PM7_Electron_Affinity_ev 0.091

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 8.831

PM7_Global_Hardness_ev 4.4155

PM7_Global_Softness_ev 0.22647491790284227

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -1.103875

PM7_Electrophilicity_ev 2.2996877193975767

OPENEYE_Name 1-(dimethylsulfamoylamino)-4-(1-methyl-1-phenyl-ethyl)benzene

SMILES c1ccc(cc1)C(c2ccc(cc2)NS(=O)(=O)N(C)C)(C)C

Canonical_SMILES CN(S(=O)(=O)Nc1ccc(cc1)C(c1ccccc1)(C)C)C

InChI 1/C17H22N2O2S/c1-17(2,14-8-6-5-7-9-14)15-10-12-16(13-11-15)18-22(20,21)19(3)4/h5-13,18H,1-4H3

InChI_3D 1S/C17H22N2O2S/c1-17(2,14-8-6-5-7-9-14)15-10-12-16(13-11-15)18-22(20,21)19(3)4/h5-13,18H,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20,21,22/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:22.6/rA:44nCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s10s11s13s14;s12;s15s16;;;s18s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.2579,0;.8675,5.2579,0;-.8675,6.2631,0;.8675,6.2631,0;0,2.0104,0;0,4.7604,0;0,6.7708,0;-1,3.0104,0;1,3.0104,0;-1.7321,9.7708,0;-2.5981,8.2708,0;0,3.0104,0;0,7.7708,0;-1.7321,8.7708,0;-1.366,7.4048,0;-.366,9.1368,0;-.866,8.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,5.0073,0;1.3001,5.0073,0;-1.3012,6.5118,0;1.3012,6.5118,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-1.2321,9.7708,0;-2.2321,9.7708,0;-1.7321,10.2708,0;-2.8481,8.7038,0;-2.3481,7.8378,0;-3.0311,8.0208,0;.433,8.0208,0;

Duplicates CHEMBL5191961

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191961.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191961.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191961.sdf

Formula	C₁₇H₂₂N₂O₂S
MW	318.43
InChIKey	JIJIIPYEAFOKPQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	4.3846
PSA	57.79
MR	91.3647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.94923
PM7_Total_Energy_ev	-3524.43697
PM7_Electronic_Energy_ev	-27399.71631
PM7_Dipole_Debye	6.23817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-0.091
PM7_COSMO_Area_square_ang	323.96
PM7_COSMO_Volue_cubic_ang	393.24
PM7_Electron_Affinity_ev	0.091
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	8.831
PM7_Global_Hardness_ev	4.4155
PM7_Global_Softness_ev	0.22647491790284227
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-1.103875
PM7_Electrophilicity_ev	2.2996877193975767
OPENEYE_Name	1-(dimethylsulfamoylamino)-4-(1-methyl-1-phenyl-ethyl)benzene
SMILES	c1ccc(cc1)C(c2ccc(cc2)NS(=O)(=O)N(C)C)(C)C
Canonical_SMILES	CN(S(=O)(=O)Nc1ccc(cc1)C(c1ccccc1)(C)C)C
InChI	1/C17H22N2O2S/c1-17(2,14-8-6-5-7-9-14)15-10-12-16(13-11-15)18-22(20,21)19(3)4/h5-13,18H,1-4H3
InChI_3D	1S/C17H22N2O2S/c1-17(2,14-8-6-5-7-9-14)15-10-12-16(13-11-15)18-22(20,21)19(3)4/h5-13,18H,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20,21,22/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:22.6/rA:44nCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s10s11s13s14;s12;s15s16;;;s18s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.2579,0;.8675,5.2579,0;-.8675,6.2631,0;.8675,6.2631,0;0,2.0104,0;0,4.7604,0;0,6.7708,0;-1,3.0104,0;1,3.0104,0;-1.7321,9.7708,0;-2.5981,8.2708,0;0,3.0104,0;0,7.7708,0;-1.7321,8.7708,0;-1.366,7.4048,0;-.366,9.1368,0;-.866,8.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,5.0073,0;1.3001,5.0073,0;-1.3012,6.5118,0;1.3012,6.5118,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-1.2321,9.7708,0;-2.2321,9.7708,0;-1.7321,10.2708,0;-2.8481,8.7038,0;-2.3481,7.8378,0;-3.0311,8.0208,0;.433,8.0208,0;
Duplicates	CHEMBL5191961
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191961.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191961.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191961.sdf