CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191495 (2533826)

Formula C₁₉H₁₈N₄O

MW 318.38

InChIKey SOSUUZWUFKJLGF-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 4.1901

PSA 80.9

MR 96.1571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.07654

PM7_Total_Energy_ev -3616.0963

PM7_Electronic_Energy_ev -27073.18022

PM7_Dipole_Debye 5.16916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.3

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 347.15

PM7_COSMO_Volue_cubic_ang 384

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 8.3

PM7_Energy_Gap_ev 7.407

PM7_Global_Hardness_ev 3.7035

PM7_Global_Softness_ev 0.27001485081679494

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -0.925875

PM7_Electrophilicity_ev 2.8524115363845013

OPENEYE_Name ~{N}-[8-amino-6-(4-methyl-3-pyridyl)-3-isoquinolyl]cyclopropanecarboxamide

SMILES c1cncc(c1C)c2cc3cc(ncc3c(c2)N)NC(=O)C4CC4

Canonical_SMILES O=C(C1CC1)Nc1ncc2c(c1)cc(cc2N)c1cnccc1C

InChI 1/C19H18N4O/c1-11-4-5-21-9-15(11)13-6-14-8-18(23-19(24)12-2-3-12)22-10-16(14)17(20)7-13/h4-10,12H,2-3,20H2,1H3,(H,22,23,24)/f/h23H

InChI_3D 1S/C19H18N4O/c1-11-4-5-21-9-15(11)13-6-14-8-18(23-19(24)12-2-3-12)22-10-16(14)17(20)7-13/h4-10,12H,2-3,20H2,1H3,(H,22,23,24)

AuxInfo 1/1/N:19,16,17,1,5,2,4,3,7,6,12,18,10,8,11,9,13,14,15,22,20,21,23,24/E:(2,3)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;;;d1;;;d2s3;s6s8;s2d4;s7s10;s1d11;s4d9;d3;;;s16;s15s16s17;s12;s5d7;d6s14;s13;s14s15;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s19;s22;s22;s23;/rC:-3.2493,-.8772,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;-3.2492,-1.8824,0;2.6125,1.5125,0;-1.5142,-1.8824,0;1.7371,0,0;1.7414,1.0089,0;;-1.5143,-.8772,0;-2.3818,-.3797,0;.8707,1.5185,0;3.4805,-.0073,0;5.2125,-.017,0;6.7246,.2415,0;7.0617,-.7,0;6.0757,-.5219,0;-2.3818,.6203,0;-2.3817,-2.3901,0;3.4848,1.0014,0;.8707,2.5185,0;4.3437,-.5122,0;5.2181,.983,0;-3.6819,-.6266,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;-3.683,-2.1312,0;2.614,2.0125,0;-1.0805,-2.1311,0;7.159,.4891,0;6.4055,.6265,0;7.0594,-1.2,0;7.5545,-.6155,0;5.9024,-.9909,0;-1.8818,.6203,0;-2.8818,.6203,0;-2.3818,1.1203,0;.4377,2.7685,0;1.3037,2.7685,0;4.3409,-1.0121,0;

Duplicates CHEMBL5191495

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191495.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191495.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191495.sdf

Formula	C₁₉H₁₈N₄O
MW	318.38
InChIKey	SOSUUZWUFKJLGF-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	4.1901
PSA	80.9
MR	96.1571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.07654
PM7_Total_Energy_ev	-3616.0963
PM7_Electronic_Energy_ev	-27073.18022
PM7_Dipole_Debye	5.16916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.3
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	347.15
PM7_COSMO_Volue_cubic_ang	384
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	8.3
PM7_Energy_Gap_ev	7.407
PM7_Global_Hardness_ev	3.7035
PM7_Global_Softness_ev	0.27001485081679494
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-0.925875
PM7_Electrophilicity_ev	2.8524115363845013
OPENEYE_Name	~{N}-[8-amino-6-(4-methyl-3-pyridyl)-3-isoquinolyl]cyclopropanecarboxamide
SMILES	c1cncc(c1C)c2cc3cc(ncc3c(c2)N)NC(=O)C4CC4
Canonical_SMILES	O=C(C1CC1)Nc1ncc2c(c1)cc(cc2N)c1cnccc1C
InChI	1/C19H18N4O/c1-11-4-5-21-9-15(11)13-6-14-8-18(23-19(24)12-2-3-12)22-10-16(14)17(20)7-13/h4-10,12H,2-3,20H2,1H3,(H,22,23,24)/f/h23H
InChI_3D	1S/C19H18N4O/c1-11-4-5-21-9-15(11)13-6-14-8-18(23-19(24)12-2-3-12)22-10-16(14)17(20)7-13/h4-10,12H,2-3,20H2,1H3,(H,22,23,24)
AuxInfo	1/1/N:19,16,17,1,5,2,4,3,7,6,12,18,10,8,11,9,13,14,15,22,20,21,23,24/E:(2,3)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;;;d1;;;d2s3;s6s8;s2d4;s7s10;s1d11;s4d9;d3;;;s16;s15s16s17;s12;s5d7;d6s14;s13;s14s15;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s19;s22;s22;s23;/rC:-3.2493,-.8772,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;-3.2492,-1.8824,0;2.6125,1.5125,0;-1.5142,-1.8824,0;1.7371,0,0;1.7414,1.0089,0;;-1.5143,-.8772,0;-2.3818,-.3797,0;.8707,1.5185,0;3.4805,-.0073,0;5.2125,-.017,0;6.7246,.2415,0;7.0617,-.7,0;6.0757,-.5219,0;-2.3818,.6203,0;-2.3817,-2.3901,0;3.4848,1.0014,0;.8707,2.5185,0;4.3437,-.5122,0;5.2181,.983,0;-3.6819,-.6266,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;-3.683,-2.1312,0;2.614,2.0125,0;-1.0805,-2.1311,0;7.159,.4891,0;6.4055,.6265,0;7.0594,-1.2,0;7.5545,-.6155,0;5.9024,-.9909,0;-1.8818,.6203,0;-2.8818,.6203,0;-2.3818,1.1203,0;.4377,2.7685,0;1.3037,2.7685,0;4.3409,-1.0121,0;
Duplicates	CHEMBL5191495
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191495.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191495.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191495.sdf