CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185039_p0 (2526797)

Formula C₂₄H₂₇N₃O₂S

MW 421.56

InChIKey KGYMZHTZFBOJSY-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 5.2361

PSA 89.68

MR 123.106

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.53187

PM7_Total_Energy_ev -4637.77564

PM7_Electronic_Energy_ev -41560.84858

PM7_Dipole_Debye 7.68209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -1.359

PM7_COSMO_Area_square_ang 434.35

PM7_COSMO_Volue_cubic_ang 526.12

PM7_Electron_Affinity_ev 1.359

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 3.4460501225824025

OPENEYE_Name ~{N}-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide

SMILES c1ccc(c(c1)CNC(=O)c2cccc(c2)NC(=O)c3cccs3)CN(CC)CC

Canonical_SMILES CCN(Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1cccs1)CC

InChI 1/C24H27N3O2S/c1-3-27(4-2)17-20-10-6-5-9-19(20)16-25-23(28)18-11-7-12-21(15-18)26-24(29)22-13-8-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/f/h25-26H

InChI_3D 1S/C24H27N3O2S/c1-3-27(4-2)17-20-10-6-5-9-19(20)16-25-23(28)18-11-7-12-21(15-18)26-24(29)22-13-8-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)

AuxInfo 1/1/N:19,20,23,24,1,2,3,4,6,7,5,8,9,11,10,21,22,12,13,14,15,16,17,18,26,25,27,28,29,30/E:(1,2)(3,4)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;s3;s4;;d4;s5d10;d6;d7s13;d8s10;d9;s12;s16;;;s13;s14;s19;s20;s15s18;s17s21;s22s23s24;d17;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:5.6458,8.725,0;6.5959,9.0369,0;5.132,2.1851,0;;5.3384,3.1636,0;5.4351,7.7474,0;7.343,8.3644,0;4.1755,1.8758,0;1.0015,0,0;3.6417,3.5267,0;-.3065,.9518,0;4.5982,3.8359,0;6.1822,7.0749,0;7.1399,7.3799,0;3.4256,2.545,0;1.3133,.9518,0;4.8089,4.8135,0;2.2648,1.2595,0;10.5284,6.66,0;8.2107,4.0855,0;5.9715,6.0973,0;7.8831,6.7109,0;9.5774,6.3509,0;8.4185,5.0637,0;2.4741,2.2373,0;5.7608,5.1198,0;8.6263,6.0418,0;4.0676,5.4847,0;3.007,.5893,0;.5008,1.5426,0;5.2742,9.0595,0;6.6991,9.5261,0;5.5036,1.8506,0;-.2944,-.4041,0;5.8142,3.3174,0;4.9594,7.5936,0;7.8181,8.5203,0;4.0723,1.3866,0;1.2949,-.4049,0;3.2716,3.8628,0;-.7821,1.1061,0;10.3738,7.1356,0;10.683,6.1845,0;11.0039,6.8146,0;8.6998,3.9816,0;7.7216,4.1894,0;8.1068,3.5964,0;5.4827,6.2027,0;6.4603,5.992,0;8.2177,7.0825,0;7.5486,6.3393,0;9.7319,5.8754,0;9.4228,6.8265,0;7.9294,5.1676,0;8.9076,4.9598,0;2.103,2.5724,0;6.1314,4.7842,0;

Duplicates CHEMBL5185039_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185039_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185039_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185039_p0.sdf

Formula	C₂₄H₂₇N₃O₂S
MW	421.56
InChIKey	KGYMZHTZFBOJSY-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	5.2361
PSA	89.68
MR	123.106
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.53187
PM7_Total_Energy_ev	-4637.77564
PM7_Electronic_Energy_ev	-41560.84858
PM7_Dipole_Debye	7.68209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-1.359
PM7_COSMO_Area_square_ang	434.35
PM7_COSMO_Volue_cubic_ang	526.12
PM7_Electron_Affinity_ev	1.359
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	3.4460501225824025
OPENEYE_Name	~{N}-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILES	c1ccc(c(c1)CNC(=O)c2cccc(c2)NC(=O)c3cccs3)CN(CC)CC
Canonical_SMILES	CCN(Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1cccs1)CC
InChI	1/C24H27N3O2S/c1-3-27(4-2)17-20-10-6-5-9-19(20)16-25-23(28)18-11-7-12-21(15-18)26-24(29)22-13-8-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/f/h25-26H
InChI_3D	1S/C24H27N3O2S/c1-3-27(4-2)17-20-10-6-5-9-19(20)16-25-23(28)18-11-7-12-21(15-18)26-24(29)22-13-8-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)
AuxInfo	1/1/N:19,20,23,24,1,2,3,4,6,7,5,8,9,11,10,21,22,12,13,14,15,16,17,18,26,25,27,28,29,30/E:(1,2)(3,4)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;s3;s4;;d4;s5d10;d6;d7s13;d8s10;d9;s12;s16;;;s13;s14;s19;s20;s15s18;s17s21;s22s23s24;d17;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:5.6458,8.725,0;6.5959,9.0369,0;5.132,2.1851,0;;5.3384,3.1636,0;5.4351,7.7474,0;7.343,8.3644,0;4.1755,1.8758,0;1.0015,0,0;3.6417,3.5267,0;-.3065,.9518,0;4.5982,3.8359,0;6.1822,7.0749,0;7.1399,7.3799,0;3.4256,2.545,0;1.3133,.9518,0;4.8089,4.8135,0;2.2648,1.2595,0;10.5284,6.66,0;8.2107,4.0855,0;5.9715,6.0973,0;7.8831,6.7109,0;9.5774,6.3509,0;8.4185,5.0637,0;2.4741,2.2373,0;5.7608,5.1198,0;8.6263,6.0418,0;4.0676,5.4847,0;3.007,.5893,0;.5008,1.5426,0;5.2742,9.0595,0;6.6991,9.5261,0;5.5036,1.8506,0;-.2944,-.4041,0;5.8142,3.3174,0;4.9594,7.5936,0;7.8181,8.5203,0;4.0723,1.3866,0;1.2949,-.4049,0;3.2716,3.8628,0;-.7821,1.1061,0;10.3738,7.1356,0;10.683,6.1845,0;11.0039,6.8146,0;8.6998,3.9816,0;7.7216,4.1894,0;8.1068,3.5964,0;5.4827,6.2027,0;6.4603,5.992,0;8.2177,7.0825,0;7.5486,6.3393,0;9.7319,5.8754,0;9.4228,6.8265,0;7.9294,5.1676,0;8.9076,4.9598,0;2.103,2.5724,0;6.1314,4.7842,0;
Duplicates	CHEMBL5185039_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185039_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185039_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185039_p0.sdf