CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191980 (2534336)

Formula C₂₁H₂₂N₂O₃S

MW 382.48

InChIKey RCCYSQCMCKTPPO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 5.4099

PSA 83.65

MR 107.1

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.71962

PM7_Total_Energy_ev -4311.20582

PM7_Electronic_Energy_ev -35197.74451

PM7_Dipole_Debye 6.85359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 386.6

PM7_COSMO_Volue_cubic_ang 459

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 7.875

PM7_Global_Hardness_ev 3.9375

PM7_Global_Softness_ev 0.25396825396825395

PM7_Chemical_Potential_ev -4.7125

PM7_Electronigativity_ev 4.7125

PM7_Back_Donation_Energy_ev -0.984375

PM7_Electrophilicity_ev 2.820019841269841

OPENEYE_Name 2-methyl-5-(methylsulfamoyl)-~{N}-[(1~{R})-1-(1-naphthyl)ethyl]benzamide

SMILES c1ccc2c(c1)cccc2C(C)NC(=O)c3cc(ccc3C)S(=O)(=O)NC

Canonical_SMILES CNS(=O)(=O)c1ccc(c(c1)C(=O)N[C@@H](c1cccc2c1cccc2)C)C

InChI 1/C21H22N2O3S/c1-14-11-12-17(27(25,26)22-3)13-20(14)21(24)23-15(2)18-10-6-8-16-7-4-5-9-19(16)18/h4-13,15,22H,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H22N2O3S/c1-14-11-12-17(27(25,26)22-3)13-20(14)21(24)23-15(2)18-10-6-8-16-7-4-5-9-19(16)18/h4-13,15,22H,1-3H3,(H,23,24)/t15-/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,6,5,7,8,9,10,15,21,11,16,14,12,13,17,23,22,24,25,26,27/E:(25,26)/F:m/E:m/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4s6;d5s11;s10;d7s12;s8d13;s9d10;s13;s15;;;s14s19;s17s21;s20;d17;;;s16s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;6.5978,3.2694,0;7.0993,4.1406,0;5.5957,5.0062,0;1.7371,0,0;1.7358,1.0057,0;5.0942,4.1351,0;2.6012,1.5124,0;5.5978,3.2711,0;6.6009,5.0134,0;4.0942,4.1324,0;5.0988,2.4045,0;2.5939,4.2624,0;7.0977,7.6121,0;2.5965,3.2624,0;3.5965,3.2651,0;7.5987,6.7467,0;3.5919,4.9971,0;6.2332,6.379,0;7.9664,5.3811,0;7.0998,5.88,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;6.8477,2.8364,0;7.5993,4.1397,0;5.3439,5.4382,0;4.6655,2.6539,0;5.5322,2.155,0;4.8494,1.9712,0;3.0939,4.2637,0;2.0939,4.2611,0;2.5925,4.7624,0;6.665,7.3616,0;7.5304,7.8626,0;6.8472,8.0448,0;2.0965,3.2611,0;3.8477,2.8327,0;8.0987,6.7473,0;

Duplicates CHEMBL5191980

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191980.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191980.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191980.sdf

Formula	C₂₁H₂₂N₂O₃S
MW	382.48
InChIKey	RCCYSQCMCKTPPO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	5.4099
PSA	83.65
MR	107.1
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.71962
PM7_Total_Energy_ev	-4311.20582
PM7_Electronic_Energy_ev	-35197.74451
PM7_Dipole_Debye	6.85359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	386.6
PM7_COSMO_Volue_cubic_ang	459
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	7.875
PM7_Global_Hardness_ev	3.9375
PM7_Global_Softness_ev	0.25396825396825395
PM7_Chemical_Potential_ev	-4.7125
PM7_Electronigativity_ev	4.7125
PM7_Back_Donation_Energy_ev	-0.984375
PM7_Electrophilicity_ev	2.820019841269841
OPENEYE_Name	2-methyl-5-(methylsulfamoyl)-~{N}-[(1~{R})-1-(1-naphthyl)ethyl]benzamide
SMILES	c1ccc2c(c1)cccc2C(C)NC(=O)c3cc(ccc3C)S(=O)(=O)NC
Canonical_SMILES	CNS(=O)(=O)c1ccc(c(c1)C(=O)N[C@@H](c1cccc2c1cccc2)C)C
InChI	1/C21H22N2O3S/c1-14-11-12-17(27(25,26)22-3)13-20(14)21(24)23-15(2)18-10-6-8-16-7-4-5-9-19(16)18/h4-13,15,22H,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H22N2O3S/c1-14-11-12-17(27(25,26)22-3)13-20(14)21(24)23-15(2)18-10-6-8-16-7-4-5-9-19(16)18/h4-13,15,22H,1-3H3,(H,23,24)/t15-/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,6,5,7,8,9,10,15,21,11,16,14,12,13,17,23,22,24,25,26,27/E:(25,26)/F:m/E:m/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4s6;d5s11;s10;d7s12;s8d13;s9d10;s13;s15;;;s14s19;s17s21;s20;d17;;;s16s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;6.5978,3.2694,0;7.0993,4.1406,0;5.5957,5.0062,0;1.7371,0,0;1.7358,1.0057,0;5.0942,4.1351,0;2.6012,1.5124,0;5.5978,3.2711,0;6.6009,5.0134,0;4.0942,4.1324,0;5.0988,2.4045,0;2.5939,4.2624,0;7.0977,7.6121,0;2.5965,3.2624,0;3.5965,3.2651,0;7.5987,6.7467,0;3.5919,4.9971,0;6.2332,6.379,0;7.9664,5.3811,0;7.0998,5.88,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;6.8477,2.8364,0;7.5993,4.1397,0;5.3439,5.4382,0;4.6655,2.6539,0;5.5322,2.155,0;4.8494,1.9712,0;3.0939,4.2637,0;2.0939,4.2611,0;2.5925,4.7624,0;6.665,7.3616,0;7.5304,7.8626,0;6.8472,8.0448,0;2.0965,3.2611,0;3.8477,2.8327,0;8.0987,6.7473,0;
Duplicates	CHEMBL5191980
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191980.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191980.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191980.sdf