CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187526 (2529447)

Formula C₂₁H₂₂N₂O₃S

MW 382.48

InChIKey YVYXPEQSSPMCKE-QWOVJGMINA-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 1

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 5.5554

PSA 83.65

MR 109.474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.06964

PM7_Total_Energy_ev -4311.51315

PM7_Electronic_Energy_ev -34707.33368

PM7_Dipole_Debye 7.10457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 388.81

PM7_COSMO_Volue_cubic_ang 458.89

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 3.10843170282959

OPENEYE_Name 4-(methanesulfonamido)-2-methyl-~{N}-[(1~{R})-1-(1-naphthyl)ethyl]benzamide

SMILES c1ccc2c(c1)cccc2C(C)NC(=O)c3ccc(cc3C)NS(=O)(=O)C

Canonical_SMILES O=C(c1ccc(cc1C)NS(=O)(=O)C)N[C@@H](c1cccc2c1cccc2)C

InChI 1/C21H22N2O3S/c1-14-13-17(23-27(3,25)26)11-12-18(14)21(24)22-15(2)19-10-6-8-16-7-4-5-9-20(16)19/h4-13,15,23H,1-3H3,(H,22,24)/f/h22H

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

AuxInfo 1/1/N:18,19,20,1,2,3,4,6,5,8,9,7,10,15,21,11,16,13,14,12,17,23,22,24,25,26,27/E:(25,26)/F:m/E:m/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;d4s6;d5s11;s7;d8s12;s10d13;s9d10;s13;s15;;;s14s19;s16;s17s21;d17;;;s20s22d25d26;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;.853,7.0052,0;3.4735,1.0079,0;.8503,8.0104,0;2.5853,8.0151,0;1.7371,0,0;1.7358,1.0057,0;1.7218,6.5101,0;2.6012,1.5124,0;2.588,7.0099,0;1.7164,8.5205,0;1.7265,4.7601,0;3.4546,6.5109,0;3.5965,3.2651,0;-.0229,11.2658,0;2.5965,3.2624,0;1.7118,10.2705,0;2.5939,4.2624,0;.8618,4.2578,0;1.3421,11.6355,0;.3467,9.9008,0;.8444,10.7681,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;.421,6.7535,0;3.9064,1.258,0;.4159,8.258,0;3.0184,8.265,0;3.7041,6.9443,0;3.8879,6.2615,0;3.2052,6.0776,0;3.5979,2.7651,0;3.5952,3.7651,0;4.0965,3.2664,0;-.2718,10.8321,0;.2259,11.6995,0;-.4566,11.5147,0;2.0965,3.2611,0;2.1441,10.5216,0;3.0262,4.5135,0;

Duplicates CHEMBL5187526

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187526.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187526.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187526.sdf

Formula	C₂₁H₂₂N₂O₃S
MW	382.48
InChIKey	YVYXPEQSSPMCKE-QWOVJGMINA-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	1
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	5.5554
PSA	83.65
MR	109.474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.06964
PM7_Total_Energy_ev	-4311.51315
PM7_Electronic_Energy_ev	-34707.33368
PM7_Dipole_Debye	7.10457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	388.81
PM7_COSMO_Volue_cubic_ang	458.89
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	3.10843170282959
OPENEYE_Name	4-(methanesulfonamido)-2-methyl-~{N}-[(1~{R})-1-(1-naphthyl)ethyl]benzamide
SMILES	c1ccc2c(c1)cccc2C(C)NC(=O)c3ccc(cc3C)NS(=O)(=O)C
Canonical_SMILES	O=C(c1ccc(cc1C)NS(=O)(=O)C)N[C@@H](c1cccc2c1cccc2)C
InChI	1/C21H22N2O3S/c1-14-13-17(23-27(3,25)26)11-12-18(14)21(24)22-15(2)19-10-6-8-16-7-4-5-9-20(16)19/h4-13,15,23H,1-3H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H22N2O3S/c1-14-13-17(23-27(3,25)26)11-12-18(14)21(24)22-15(2)19-10-6-8-16-7-4-5-9-20(16)19/h4-13,15,23H,1-3H3,(H,22,24)/t15-/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,6,5,8,9,7,10,15,21,11,16,13,14,12,17,23,22,24,25,26,27/E:(25,26)/F:m/E:m/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;d4s6;d5s11;s7;d8s12;s10d13;s9d10;s13;s15;;;s14s19;s16;s17s21;d17;;;s20s22d25d26;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;.853,7.0052,0;3.4735,1.0079,0;.8503,8.0104,0;2.5853,8.0151,0;1.7371,0,0;1.7358,1.0057,0;1.7218,6.5101,0;2.6012,1.5124,0;2.588,7.0099,0;1.7164,8.5205,0;1.7265,4.7601,0;3.4546,6.5109,0;3.5965,3.2651,0;-.0229,11.2658,0;2.5965,3.2624,0;1.7118,10.2705,0;2.5939,4.2624,0;.8618,4.2578,0;1.3421,11.6355,0;.3467,9.9008,0;.8444,10.7681,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;.421,6.7535,0;3.9064,1.258,0;.4159,8.258,0;3.0184,8.265,0;3.7041,6.9443,0;3.8879,6.2615,0;3.2052,6.0776,0;3.5979,2.7651,0;3.5952,3.7651,0;4.0965,3.2664,0;-.2718,10.8321,0;.2259,11.6995,0;-.4566,11.5147,0;2.0965,3.2611,0;2.1441,10.5216,0;3.0262,4.5135,0;
Duplicates	CHEMBL5187526
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187526.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187526.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187526.sdf