CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192479 (2534866)

Formula C₁₉H₂₂N₄O

MW 322.41

InChIKey HZYDHDRVUYDUAB-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

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 2.83

logP 3.41648

PSA 69.02

MR 96.6977

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.93544

PM7_Total_Energy_ev -3670.7811

PM7_Electronic_Energy_ev -28343.94985

PM7_Dipole_Debye 6.29143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 372.88

PM7_COSMO_Volue_cubic_ang 410.66

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -4.7

PM7_Electronigativity_ev 4.7

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 2.6717464925012093

OPENEYE_Name 2-[(3-cyano-4,6-dimethyl-2-pyridyl)amino]-~{N}-ethyl-~{N}-(m-tolyl)acetamide

SMILES C(#N)c1c(cc(nc1NCC(=O)N(c2cccc(c2)C)CC)C)C

Canonical_SMILES CCN(c1cccc(c1)C)C(=O)CNc1nc(C)cc(c1C#N)C

InChI 1/C19H22N4O/c1-5-23(16-8-6-7-13(2)9-16)18(24)12-21-19-17(11-20)14(3)10-15(4)22-19/h6-10H,5,12H2,1-4H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H22N4O/c1-5-23(16-8-6-7-13(2)9-16)18(24)12-21-19-17(11-20)14(3)10-15(4)22-19/h6-10H,5,12H2,1-4H3,(H,21,22)

AuxInfo 1/1/N:17,14,15,16,19,2,3,4,5,6,1,18,8,9,11,10,7,13,12,20,22,21,23,24/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1;s3d5;d6s7;d4s5;s6;d7;;s8;s9;s11;;s13;s17;t1;d11s12;s12s18;s10s13s19;d13;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:1.7328,-.0038,0;.0163,7.0181,0;.8852,7.5131,0;.0133,6.0129,0;1.7483,6.0078,0;-.8675,.4975,0;.8675,.4975,0;1.7513,7.013,0;;.8793,5.5027,0;-.8675,1.5027,0;.8675,1.5027,0;1.7409,4.0001,0;2.618,7.5117,0;0,-1,0;-2.3856,2.3732,0;-.8586,3.5078,0;1.7379,3.0001,0;.0089,4.0052,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;.8764,4.5027,0;2.6084,4.4976,0;-.4156,7.27,0;.8867,8.0131,0;-.4212,5.7655,0;2.1813,5.7578,0;-1.3001,.2469,0;2.3687,7.9451,0;2.8674,7.0783,0;3.0514,7.7611,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;-.6099,3.0741,0;-1.1074,3.9416,0;-1.2924,3.2591,0;1.2379,3.0016,0;2.2379,2.9987,0;-.2399,4.439,0;.2576,3.5715,0;2.1673,1.7489,0;

Duplicates CHEMBL5192479

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192479.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192479.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192479.sdf

Formula	C₁₉H₂₂N₄O
MW	322.41
InChIKey	HZYDHDRVUYDUAB-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
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	2.83
logP	3.41648
PSA	69.02
MR	96.6977
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.93544
PM7_Total_Energy_ev	-3670.7811
PM7_Electronic_Energy_ev	-28343.94985
PM7_Dipole_Debye	6.29143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	372.88
PM7_COSMO_Volue_cubic_ang	410.66
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-4.7
PM7_Electronigativity_ev	4.7
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	2.6717464925012093
OPENEYE_Name	2-[(3-cyano-4,6-dimethyl-2-pyridyl)amino]-~{N}-ethyl-~{N}-(m-tolyl)acetamide
SMILES	C(#N)c1c(cc(nc1NCC(=O)N(c2cccc(c2)C)CC)C)C
Canonical_SMILES	CCN(c1cccc(c1)C)C(=O)CNc1nc(C)cc(c1C#N)C
InChI	1/C19H22N4O/c1-5-23(16-8-6-7-13(2)9-16)18(24)12-21-19-17(11-20)14(3)10-15(4)22-19/h6-10H,5,12H2,1-4H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H22N4O/c1-5-23(16-8-6-7-13(2)9-16)18(24)12-21-19-17(11-20)14(3)10-15(4)22-19/h6-10H,5,12H2,1-4H3,(H,21,22)
AuxInfo	1/1/N:17,14,15,16,19,2,3,4,5,6,1,18,8,9,11,10,7,13,12,20,22,21,23,24/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1;s3d5;d6s7;d4s5;s6;d7;;s8;s9;s11;;s13;s17;t1;d11s12;s12s18;s10s13s19;d13;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:1.7328,-.0038,0;.0163,7.0181,0;.8852,7.5131,0;.0133,6.0129,0;1.7483,6.0078,0;-.8675,.4975,0;.8675,.4975,0;1.7513,7.013,0;;.8793,5.5027,0;-.8675,1.5027,0;.8675,1.5027,0;1.7409,4.0001,0;2.618,7.5117,0;0,-1,0;-2.3856,2.3732,0;-.8586,3.5078,0;1.7379,3.0001,0;.0089,4.0052,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;.8764,4.5027,0;2.6084,4.4976,0;-.4156,7.27,0;.8867,8.0131,0;-.4212,5.7655,0;2.1813,5.7578,0;-1.3001,.2469,0;2.3687,7.9451,0;2.8674,7.0783,0;3.0514,7.7611,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;-.6099,3.0741,0;-1.1074,3.9416,0;-1.2924,3.2591,0;1.2379,3.0016,0;2.2379,2.9987,0;-.2399,4.439,0;.2576,3.5715,0;2.1673,1.7489,0;
Duplicates	CHEMBL5192479
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192479.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192479.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192479.sdf