CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196217 (2538974)

Formula C₁₉H₂₅NO₃S

MW 347.47

InChIKey VKKSHMJLJJNXOS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 5.3413

PSA 54.99

MR 99.461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.63574

PM7_Total_Energy_ev -3919.98245

PM7_Electronic_Energy_ev -33265.27182

PM7_Dipole_Debye 6.65279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 343.27

PM7_COSMO_Volue_cubic_ang 437.42

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -4.5225

PM7_Electronigativity_ev 4.5225

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 2.3735646106533594

OPENEYE_Name 5-isopropyl-2-methoxy-~{N},4-dimethyl-~{N}-(o-tolyl)benzenesulfonamide

SMILES c1ccc(c(c1)C)N(C)S(=O)(=O)c2cc(c(cc2OC)C)C(C)C

Canonical_SMILES COc1cc(C)c(cc1S(=O)(=O)N(c1ccccc1C)C)C(C)C

InChI 1/C19H25NO3S/c1-13(2)16-12-19(18(23-6)11-15(16)4)24(21,22)20(5)17-10-8-7-9-14(17)3/h7-13H,1-6H3

InChI_3D 1S/C19H25NO3S/c1-13(2)16-12-19(18(23-6)11-15(16)4)24(21,22)20(5)17-10-8-7-9-14(17)3/h7-13H,1-6H3

AuxInfo 1/0/N:15,16,13,14,17,18,1,2,3,4,5,6,19,7,8,9,10,11,12,20,21,22,23,24/E:(1,2)(21,22)/CRV:24.6/rA:49cCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6s8;d4s7;s5;s6d11;s7;s8;;;;;s9s15s16;s10s17;;;s11s18;s12s20d21d22;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.1255,4.3906,0;2.3875,5.3905,0;.8675,1.5027,0;4.1226,5.3906,0;3.258,5.8931,0;0,2.0104,0;3.255,3.888,0;2.3816,4.3854,0;2.3856,2.3732,0;4.9887,5.8906,0;2.2595,6.8946,0;3.2609,7.8931,0;-.866,3.5104,0;4.1255,2.3905,0;3.2595,6.8931,0;0,3.0104,0;1.366,2.6444,0;.366,4.3764,0;3.258,2.888,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.5589,4.1412,0;1.9552,5.6418,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.7387,6.3236,0;5.2387,5.4576,0;5.4217,6.1406,0;2.2588,6.3946,0;2.2602,7.3946,0;1.7595,6.8953,0;2.7609,7.8939,0;3.2617,8.3931,0;3.7609,7.8924,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.3742,2.8243,0;3.8767,1.9568,0;4.5592,2.1418,0;3.7595,6.8924,0;

Duplicates CHEMBL5196217

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196217.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196217.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196217.sdf

Formula	C₁₉H₂₅NO₃S
MW	347.47
InChIKey	VKKSHMJLJJNXOS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	5.3413
PSA	54.99
MR	99.461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.63574
PM7_Total_Energy_ev	-3919.98245
PM7_Electronic_Energy_ev	-33265.27182
PM7_Dipole_Debye	6.65279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	343.27
PM7_COSMO_Volue_cubic_ang	437.42
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-4.5225
PM7_Electronigativity_ev	4.5225
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	2.3735646106533594
OPENEYE_Name	5-isopropyl-2-methoxy-~{N},4-dimethyl-~{N}-(o-tolyl)benzenesulfonamide
SMILES	c1ccc(c(c1)C)N(C)S(=O)(=O)c2cc(c(cc2OC)C)C(C)C
Canonical_SMILES	COc1cc(C)c(cc1S(=O)(=O)N(c1ccccc1C)C)C(C)C
InChI	1/C19H25NO3S/c1-13(2)16-12-19(18(23-6)11-15(16)4)24(21,22)20(5)17-10-8-7-9-14(17)3/h7-13H,1-6H3
InChI_3D	1S/C19H25NO3S/c1-13(2)16-12-19(18(23-6)11-15(16)4)24(21,22)20(5)17-10-8-7-9-14(17)3/h7-13H,1-6H3
AuxInfo	1/0/N:15,16,13,14,17,18,1,2,3,4,5,6,19,7,8,9,10,11,12,20,21,22,23,24/E:(1,2)(21,22)/CRV:24.6/rA:49cCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6s8;d4s7;s5;s6d11;s7;s8;;;;;s9s15s16;s10s17;;;s11s18;s12s20d21d22;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.1255,4.3906,0;2.3875,5.3905,0;.8675,1.5027,0;4.1226,5.3906,0;3.258,5.8931,0;0,2.0104,0;3.255,3.888,0;2.3816,4.3854,0;2.3856,2.3732,0;4.9887,5.8906,0;2.2595,6.8946,0;3.2609,7.8931,0;-.866,3.5104,0;4.1255,2.3905,0;3.2595,6.8931,0;0,3.0104,0;1.366,2.6444,0;.366,4.3764,0;3.258,2.888,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.5589,4.1412,0;1.9552,5.6418,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.7387,6.3236,0;5.2387,5.4576,0;5.4217,6.1406,0;2.2588,6.3946,0;2.2602,7.3946,0;1.7595,6.8953,0;2.7609,7.8939,0;3.2617,8.3931,0;3.7609,7.8924,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.3742,2.8243,0;3.8767,1.9568,0;4.5592,2.1418,0;3.7595,6.8924,0;
Duplicates	CHEMBL5196217
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196217.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196217.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196217.sdf