CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185852_m2 (2527659)

Formula C₂₁H₁₇N₃

MW 311.39

InChIKey WJJFQEICTNVKJM-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 5.4218

PSA 37.81

MR 99.4837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.82848

PM7_Total_Energy_ev -3366.31143

PM7_Electronic_Energy_ev -25720.74833

PM7_Dipole_Debye 5.68739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 346.33

PM7_COSMO_Volue_cubic_ang 378.58

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.242

PM7_Global_Hardness_ev 3.621

PM7_Global_Softness_ev 0.27616680475006905

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -0.90525

PM7_Electrophilicity_ev 3.1273240817453742

OPENEYE_Name ~{N}-(p-tolyl)-2-(3-pyridyl)quinolin-4-amine

SMILES c1ccc2c(c1)c(cc(n2)c3cccnc3)Nc4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)Nc1cc(nc2c1cccc2)c1cccnc1

InChI 1/C21H17N3/c1-15-8-10-17(11-9-15)23-21-13-20(16-5-4-12-22-14-16)24-19-7-3-2-6-18(19)21/h2-14H,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H17N3/c1-15-8-10-17(11-9-15)23-21-13-20(16-5-4-12-22-14-16)24-19-7-3-2-6-18(19)21/h2-14H,1H3,(H,23,24)

AuxInfo 1/1/N:21,1,2,3,5,4,8,6,7,9,10,12,11,13,16,15,18,14,17,20,19,22,24,23/E:(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;;s3;;d4;s5d13;s6d7;d8s14;s9d10;d11s14;s11s15;s16;d12s13;s17d20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s24;/rC:;0,1.0089,0;5.2268,2.9959,0;.8707,-.4993,0;4.3603,2.4968,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;3.4805,-.0073,0;6.0954,2.49,0;5.2221,.9908,0;1.7371,0,0;4.3535,1.4968,0;5.8444,-3.4036,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;6.7076,-3.9084,0;6.0974,1.4848,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;5.228,3.4959,0;.8712,-.9993,0;3.9282,2.7485,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;3.9121,-.2597,0;6.5286,2.7396,0;5.2186,.4908,0;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;2.1639,-1.7529,0;

Duplicates CHEMBL5185852_m2;CHEMBL5221993

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185852_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185852_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185852_m2.sdf

Formula	C₂₁H₁₇N₃
MW	311.39
InChIKey	WJJFQEICTNVKJM-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	5.4218
PSA	37.81
MR	99.4837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.82848
PM7_Total_Energy_ev	-3366.31143
PM7_Electronic_Energy_ev	-25720.74833
PM7_Dipole_Debye	5.68739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	346.33
PM7_COSMO_Volue_cubic_ang	378.58
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.242
PM7_Global_Hardness_ev	3.621
PM7_Global_Softness_ev	0.27616680475006905
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-0.90525
PM7_Electrophilicity_ev	3.1273240817453742
OPENEYE_Name	~{N}-(p-tolyl)-2-(3-pyridyl)quinolin-4-amine
SMILES	c1ccc2c(c1)c(cc(n2)c3cccnc3)Nc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)Nc1cc(nc2c1cccc2)c1cccnc1
InChI	1/C21H17N3/c1-15-8-10-17(11-9-15)23-21-13-20(16-5-4-12-22-14-16)24-19-7-3-2-6-18(19)21/h2-14H,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H17N3/c1-15-8-10-17(11-9-15)23-21-13-20(16-5-4-12-22-14-16)24-19-7-3-2-6-18(19)21/h2-14H,1H3,(H,23,24)
AuxInfo	1/1/N:21,1,2,3,5,4,8,6,7,9,10,12,11,13,16,15,18,14,17,20,19,22,24,23/E:(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;;s3;;d4;s5d13;s6d7;d8s14;s9d10;d11s14;s11s15;s16;d12s13;s17d20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s24;/rC:;0,1.0089,0;5.2268,2.9959,0;.8707,-.4993,0;4.3603,2.4968,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;3.4805,-.0073,0;6.0954,2.49,0;5.2221,.9908,0;1.7371,0,0;4.3535,1.4968,0;5.8444,-3.4036,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;6.7076,-3.9084,0;6.0974,1.4848,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;5.228,3.4959,0;.8712,-.9993,0;3.9282,2.7485,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;3.9121,-.2597,0;6.5286,2.7396,0;5.2186,.4908,0;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5185852_m2;CHEMBL5221993
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185852_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185852_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185852_m2.sdf