CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197986 (2540890)

Formula C₂₁H₂₁N₃O₃S

MW 395.48

InChIKey PAUVUZASCDAVIG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 4.9739

PSA 96.54

MR 108.766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.66583

PM7_Total_Energy_ev -4483.98344

PM7_Electronic_Energy_ev -36606.7388

PM7_Dipole_Debye 2.12069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 395.51

PM7_COSMO_Volue_cubic_ang 462.34

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 8.705

PM7_Global_Hardness_ev 4.3525

PM7_Global_Softness_ev 0.22975301550832855

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -1.088125

PM7_Electrophilicity_ev 2.667196122917863

OPENEYE_Name 4-methyl-3-(p-tolylsulfonylamino)-~{N}-(2-pyridylmethyl)benzamide

SMILES c1ccnc(c1)CNC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc(cc3)C)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)NCc1ccccn1

InChI 1/C21H21N3O3S/c1-15-6-10-19(11-7-15)28(26,27)24-20-13-17(9-8-16(20)2)21(25)23-14-18-5-3-4-12-22-18/h3-13,24H,14H2,1-2H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H21N3O3S/c1-15-6-10-19(11-7-15)28(26,27)24-20-13-17(9-8-16(20)2)21(25)23-14-18-5-3-4-12-22-18/h3-13,24H,14H2,1-2H3,(H,23,25)

AuxInfo 1/1/N:19,20,1,2,9,5,6,4,3,7,8,11,10,21,13,14,12,17,16,15,18,22,24,23,25,26,27,28/E:(6,7)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;;s2;s3d10;s5d6;s4;s10d14;s7d8;d9;s12;s13;s14;s17;d11s17;s15;s18s21;d18;;;s16s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:;-.8675,.4975,0;3.4773,4.995,0;4.3427,5.4963,0;7.5934,-.4042,0;5.8584,-.4016,0;7.5949,.601,0;5.8599,.6036,0;.8675,.4975,0;4.3427,3.4911,0;-.8675,1.5027,0;3.4729,3.995,0;6.7251,-.9004,0;5.2125,4.9924,0;5.2169,3.9872,0;6.7281,1.11,0;.8675,1.5027,0;2.6054,3.4976,0;6.7236,-1.9004,0;6.0778,5.4936,0;1.735,2.0001,0;0,2.0104,0;6.7311,3.11,0;2.6025,2.4976,0;1.7409,4.0001,0;5.7296,2.1115,0;7.7296,2.1085,0;6.7296,2.11,0;0,-.5,0;-1.3001,.2469,0;3.0447,5.2457,0;4.3427,5.9963,0;8.0256,-.6555,0;5.4253,-.6516,0;8.029,.849,0;5.4265,.8529,0;1.3001,.2469,0;4.3405,2.9911,0;-1.3012,1.7514,0;6.2236,-1.8997,0;7.2236,-1.9012,0;6.7229,-2.4004,0;5.8271,5.9263,0;6.3284,5.061,0;6.5104,5.7443,0;1.4863,2.4339,0;1.9837,1.5664,0;7.1645,3.3593,0;3.0348,2.2463,0;

Duplicates CHEMBL5197986

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197986.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197986.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197986.sdf

Formula	C₂₁H₂₁N₃O₃S
MW	395.48
InChIKey	PAUVUZASCDAVIG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	4.9739
PSA	96.54
MR	108.766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.66583
PM7_Total_Energy_ev	-4483.98344
PM7_Electronic_Energy_ev	-36606.7388
PM7_Dipole_Debye	2.12069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	395.51
PM7_COSMO_Volue_cubic_ang	462.34
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	8.705
PM7_Global_Hardness_ev	4.3525
PM7_Global_Softness_ev	0.22975301550832855
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-1.088125
PM7_Electrophilicity_ev	2.667196122917863
OPENEYE_Name	4-methyl-3-(p-tolylsulfonylamino)-~{N}-(2-pyridylmethyl)benzamide
SMILES	c1ccnc(c1)CNC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc(cc3)C)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)NCc1ccccn1
InChI	1/C21H21N3O3S/c1-15-6-10-19(11-7-15)28(26,27)24-20-13-17(9-8-16(20)2)21(25)23-14-18-5-3-4-12-22-18/h3-13,24H,14H2,1-2H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H21N3O3S/c1-15-6-10-19(11-7-15)28(26,27)24-20-13-17(9-8-16(20)2)21(25)23-14-18-5-3-4-12-22-18/h3-13,24H,14H2,1-2H3,(H,23,25)
AuxInfo	1/1/N:19,20,1,2,9,5,6,4,3,7,8,11,10,21,13,14,12,17,16,15,18,22,24,23,25,26,27,28/E:(6,7)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;;s2;s3d10;s5d6;s4;s10d14;s7d8;d9;s12;s13;s14;s17;d11s17;s15;s18s21;d18;;;s16s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:;-.8675,.4975,0;3.4773,4.995,0;4.3427,5.4963,0;7.5934,-.4042,0;5.8584,-.4016,0;7.5949,.601,0;5.8599,.6036,0;.8675,.4975,0;4.3427,3.4911,0;-.8675,1.5027,0;3.4729,3.995,0;6.7251,-.9004,0;5.2125,4.9924,0;5.2169,3.9872,0;6.7281,1.11,0;.8675,1.5027,0;2.6054,3.4976,0;6.7236,-1.9004,0;6.0778,5.4936,0;1.735,2.0001,0;0,2.0104,0;6.7311,3.11,0;2.6025,2.4976,0;1.7409,4.0001,0;5.7296,2.1115,0;7.7296,2.1085,0;6.7296,2.11,0;0,-.5,0;-1.3001,.2469,0;3.0447,5.2457,0;4.3427,5.9963,0;8.0256,-.6555,0;5.4253,-.6516,0;8.029,.849,0;5.4265,.8529,0;1.3001,.2469,0;4.3405,2.9911,0;-1.3012,1.7514,0;6.2236,-1.8997,0;7.2236,-1.9012,0;6.7229,-2.4004,0;5.8271,5.9263,0;6.3284,5.061,0;6.5104,5.7443,0;1.4863,2.4339,0;1.9837,1.5664,0;7.1645,3.3593,0;3.0348,2.2463,0;
Duplicates	CHEMBL5197986
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197986.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197986.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197986.sdf