CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196163_p0 (2538917)

Formula C₂₄H₂₇N₃O₂S

MW 421.56

InChIKey VNHUAHFVZMNTCU-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 -6.0368

PM7_Total_Energy_ev -4637.81298

PM7_Electronic_Energy_ev -39198.67715

PM7_Dipole_Debye 7.33614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 465.39

PM7_COSMO_Volue_cubic_ang 529.62

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 3.409434565569347

OPENEYE_Name ~{N}-[3-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide

SMILES c1cc(cc(c1)NC(=O)c2cccs2)C(=O)NCc3ccc(cc3)CN(CC)CC

Canonical_SMILES CCN(Cc1ccc(cc1)CNC(=O)c1cccc(c1)NC(=O)c1cccs1)CC

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

AuxInfo 1/1/N:19,20,23,24,1,2,3,8,9,4,5,6,7,11,10,21,22,13,14,12,15,16,17,18,26,25,27,28,29,30/E:(1,2)(3,4)(10,11)(12,13)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s1;s2;;d2;s3d10;s4d5;s6d7;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:5.132,2.1851,0;;5.3384,3.1636,0;3.7458,8.1089,0;5.4419,7.7434,0;3.9576,9.0916,0;5.6537,8.726,0;4.1755,1.8758,0;1.0015,0,0;3.6417,3.5267,0;-.3065,.9518,0;4.5982,3.8359,0;4.489,7.4398,0;4.9126,9.4051,0;3.4256,2.545,0;1.3133,.9518,0;4.8089,4.8135,0;2.2648,1.2595,0;3.8516,12.7027,0;7.2379,11.9728,0;4.2783,6.4623,0;5.1233,10.3827,0;4.5928,12.0314,0;6.286,11.6665,0;2.4741,2.2373,0;4.0676,5.4847,0;5.334,11.3602,0;5.7608,5.1198,0;3.007,.5893,0;.5008,1.5426,0;5.5036,1.8506,0;-.2944,-.4041,0;5.8142,3.3174,0;3.2701,7.9551,0;5.812,7.4072,0;3.586,9.4261,0;6.1301,8.8778,0;4.0723,1.3866,0;1.2949,-.4049,0;3.2716,3.8628,0;-.7821,1.1061,0;3.5159,12.3321,0;4.1872,13.0733,0;3.4809,13.0383,0;7.0847,12.4488,0;7.391,11.4968,0;7.7139,12.126,0;4.7671,6.3569,0;3.7895,6.5676,0;4.6345,10.488,0;5.6121,10.2773,0;4.9284,12.4021,0;4.2572,11.6608,0;6.4391,11.1905,0;6.1328,12.1425,0;2.103,2.5724,0;3.5917,5.3316,0;

Duplicates CHEMBL5196163_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196163_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196163_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196163_p0.sdf

Formula	C₂₄H₂₇N₃O₂S
MW	421.56
InChIKey	VNHUAHFVZMNTCU-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	-6.0368
PM7_Total_Energy_ev	-4637.81298
PM7_Electronic_Energy_ev	-39198.67715
PM7_Dipole_Debye	7.33614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	465.39
PM7_COSMO_Volue_cubic_ang	529.62
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	3.409434565569347
OPENEYE_Name	~{N}-[3-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILES	c1cc(cc(c1)NC(=O)c2cccs2)C(=O)NCc3ccc(cc3)CN(CC)CC
Canonical_SMILES	CCN(Cc1ccc(cc1)CNC(=O)c1cccc(c1)NC(=O)c1cccs1)CC
InChI	1/C24H27N3O2S/c1-3-27(4-2)17-19-12-10-18(11-13-19)16-25-23(28)20-7-5-8-21(15-20)26-24(29)22-9-6-14-30-22/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)17-19-12-10-18(11-13-19)16-25-23(28)20-7-5-8-21(15-20)26-24(29)22-9-6-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)
AuxInfo	1/1/N:19,20,23,24,1,2,3,8,9,4,5,6,7,11,10,21,22,13,14,12,15,16,17,18,26,25,27,28,29,30/E:(1,2)(3,4)(10,11)(12,13)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s1;s2;;d2;s3d10;s4d5;s6d7;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:5.132,2.1851,0;;5.3384,3.1636,0;3.7458,8.1089,0;5.4419,7.7434,0;3.9576,9.0916,0;5.6537,8.726,0;4.1755,1.8758,0;1.0015,0,0;3.6417,3.5267,0;-.3065,.9518,0;4.5982,3.8359,0;4.489,7.4398,0;4.9126,9.4051,0;3.4256,2.545,0;1.3133,.9518,0;4.8089,4.8135,0;2.2648,1.2595,0;3.8516,12.7027,0;7.2379,11.9728,0;4.2783,6.4623,0;5.1233,10.3827,0;4.5928,12.0314,0;6.286,11.6665,0;2.4741,2.2373,0;4.0676,5.4847,0;5.334,11.3602,0;5.7608,5.1198,0;3.007,.5893,0;.5008,1.5426,0;5.5036,1.8506,0;-.2944,-.4041,0;5.8142,3.3174,0;3.2701,7.9551,0;5.812,7.4072,0;3.586,9.4261,0;6.1301,8.8778,0;4.0723,1.3866,0;1.2949,-.4049,0;3.2716,3.8628,0;-.7821,1.1061,0;3.5159,12.3321,0;4.1872,13.0733,0;3.4809,13.0383,0;7.0847,12.4488,0;7.391,11.4968,0;7.7139,12.126,0;4.7671,6.3569,0;3.7895,6.5676,0;4.6345,10.488,0;5.6121,10.2773,0;4.9284,12.4021,0;4.2572,11.6608,0;6.4391,11.1905,0;6.1328,12.1425,0;2.103,2.5724,0;3.5917,5.3316,0;
Duplicates	CHEMBL5196163_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196163_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196163_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196163_p0.sdf