CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186256 (2528092)

Formula C₂₂H₂₈N₄O

MW 364.49

InChIKey HSQPPSWFYDOUHV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.61998

PSA 69.02

MR 111.119

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.0806

PM7_Total_Energy_ev -4120.58266

PM7_Electronic_Energy_ev -36972.69328

PM7_Dipole_Debye 5.47545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 390.22

PM7_COSMO_Volue_cubic_ang 485.43

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -4.5635

PM7_Electronigativity_ev 4.5635

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 2.6159442595151363

OPENEYE_Name (2~{S})-2-[(3-cyano-4-isopropyl-6-methyl-2-pyridyl)amino]-~{N}-ethyl-~{N}-(m-tolyl)propanamide

SMILES C(#N)c1c(cc(nc1NC(C(=O)N(c2cccc(c2)C)CC)C)C)C(C)C

Canonical_SMILES CCN(C(=O)[C@@H](Nc1nc(C)cc(c1C#N)C(C)C)C)c1cccc(c1)C

InChI 1/C22H28N4O/c1-7-26(18-10-8-9-15(4)11-18)22(27)17(6)25-21-20(13-23)19(14(2)3)12-16(5)24-21/h8-12,14,17H,7H2,1-6H3,(H,24,25)/f/h25H

InChI_3D 1S/C22H28N4O/c1-7-26(18-10-8-9-15(4)11-18)22(27)17(6)25-21-20(13-23)19(14(2)3)12-16(5)24-21/h8-12,14,17H,7H2,1-6H3,(H,24,25)/t17-/m0/s1

AuxInfo 1/1/N:16,17,18,14,15,19,20,2,3,4,5,6,1,21,8,11,22,10,9,7,12,13,23,24,25,26,27/E:(2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1;s3d5;d6s7;d4s5;s6;d7;;s8;s11;;;;;s16;s9s17s18;s13s19;t1;d11s12;s12s22;s10s13s20;d13;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s25;/rC:2.3818,-.3797,0;1.7809,7.5006,0;2.7809,7.4947,0;1.2758,6.6315,0;2.7757,5.7596,0;-.8675,.4975,0;.8675,.4975,0;3.2809,6.6286,0;;1.7706,5.7566,0;-.8675,1.5027,0;.8675,1.5027,0;1.3886,3.3762,0;4.2809,6.6271,0;-1.735,2.0001,0;-1.1089,4.2496,0;1,-1,0;-1,-1,0;3.3886,3.3703,0;-.1089,4.2466,0;0,-1,0;2.3886,3.3732,0;3.2471,-.881,0;0,2.0104,0;2.3856,2.3732,0;.8911,4.2437,0;.886,2.5116,0;1.5328,7.9347,0;3.0322,7.927,0;.7758,6.6345,0;3.0257,5.3266,0;-1.3001,.2469,0;4.2802,6.1271,0;4.2817,7.1271,0;4.7809,6.6264,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-1.1103,3.7496,0;-1.1074,4.7496,0;-1.6089,4.251,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;3.3871,2.8703,0;3.39,3.8703,0;3.8886,3.3688,0;-.1103,3.7466,0;-.1074,4.7466,0;0,-1.5,0;2.39,3.8732,0;2.8179,2.1219,0;

Duplicates CHEMBL5186256

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186256.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186256.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186256.sdf

Formula	C₂₂H₂₈N₄O
MW	364.49
InChIKey	HSQPPSWFYDOUHV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.61998
PSA	69.02
MR	111.119
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.0806
PM7_Total_Energy_ev	-4120.58266
PM7_Electronic_Energy_ev	-36972.69328
PM7_Dipole_Debye	5.47545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	390.22
PM7_COSMO_Volue_cubic_ang	485.43
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-4.5635
PM7_Electronigativity_ev	4.5635
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	2.6159442595151363
OPENEYE_Name	(2~{S})-2-[(3-cyano-4-isopropyl-6-methyl-2-pyridyl)amino]-~{N}-ethyl-~{N}-(m-tolyl)propanamide
SMILES	C(#N)c1c(cc(nc1NC(C(=O)N(c2cccc(c2)C)CC)C)C)C(C)C
Canonical_SMILES	CCN(C(=O)[C@@H](Nc1nc(C)cc(c1C#N)C(C)C)C)c1cccc(c1)C
InChI	1/C22H28N4O/c1-7-26(18-10-8-9-15(4)11-18)22(27)17(6)25-21-20(13-23)19(14(2)3)12-16(5)24-21/h8-12,14,17H,7H2,1-6H3,(H,24,25)/f/h25H
InChI_3D	1S/C22H28N4O/c1-7-26(18-10-8-9-15(4)11-18)22(27)17(6)25-21-20(13-23)19(14(2)3)12-16(5)24-21/h8-12,14,17H,7H2,1-6H3,(H,24,25)/t17-/m0/s1
AuxInfo	1/1/N:16,17,18,14,15,19,20,2,3,4,5,6,1,21,8,11,22,10,9,7,12,13,23,24,25,26,27/E:(2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1;s3d5;d6s7;d4s5;s6;d7;;s8;s11;;;;;s16;s9s17s18;s13s19;t1;d11s12;s12s22;s10s13s20;d13;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s25;/rC:2.3818,-.3797,0;1.7809,7.5006,0;2.7809,7.4947,0;1.2758,6.6315,0;2.7757,5.7596,0;-.8675,.4975,0;.8675,.4975,0;3.2809,6.6286,0;;1.7706,5.7566,0;-.8675,1.5027,0;.8675,1.5027,0;1.3886,3.3762,0;4.2809,6.6271,0;-1.735,2.0001,0;-1.1089,4.2496,0;1,-1,0;-1,-1,0;3.3886,3.3703,0;-.1089,4.2466,0;0,-1,0;2.3886,3.3732,0;3.2471,-.881,0;0,2.0104,0;2.3856,2.3732,0;.8911,4.2437,0;.886,2.5116,0;1.5328,7.9347,0;3.0322,7.927,0;.7758,6.6345,0;3.0257,5.3266,0;-1.3001,.2469,0;4.2802,6.1271,0;4.2817,7.1271,0;4.7809,6.6264,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-1.1103,3.7496,0;-1.1074,4.7496,0;-1.6089,4.251,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;3.3871,2.8703,0;3.39,3.8703,0;3.8886,3.3688,0;-.1103,3.7466,0;-.1074,4.7466,0;0,-1.5,0;2.39,3.8732,0;2.8179,2.1219,0;
Duplicates	CHEMBL5186256
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186256.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186256.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186256.sdf