CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197936_m2 (2540842)

Formula C₂₀H₂₀N₂

MW 288.39

InChIKey ZVYHRIQEGADOIV-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 5.6273

PSA 24.92

MR 93.5257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.42494

PM7_Total_Energy_ev -3097.66874

PM7_Electronic_Energy_ev -23735.17895

PM7_Dipole_Debye 3.04621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.226

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 334.17

PM7_COSMO_Volue_cubic_ang 369.4

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 8.226

PM7_Energy_Gap_ev 7.377

PM7_Global_Hardness_ev 3.6885

PM7_Global_Softness_ev 0.27111291853056796

PM7_Chemical_Potential_ev -4.5375

PM7_Electronigativity_ev 4.5375

PM7_Back_Donation_Energy_ev -0.922125

PM7_Electrophilicity_ev 2.790959231394876

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

SMILES c1ccc2c(c1)c(cc(n2)C3CCC3)Nc4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)Nc1cc(nc2c1cccc2)C1CCC1

InChI 1/C20H20N2/c1-14-9-11-16(12-10-14)21-20-13-19(15-5-4-6-15)22-18-8-3-2-7-17(18)20/h2-3,7-13,15H,4-6H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H20N2/c1-14-9-11-16(12-10-14)21-20-13-19(15-5-4-6-15)22-18-8-3-2-7-17(18)20/h2-3,7-13,15H,4-6H2,1H3,(H,21,22)

AuxInfo 1/1/N:20,1,2,16,17,18,3,6,4,5,7,8,9,11,19,13,10,12,15,14,22,21/E:(5,6)(9,10)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;d9s10;s9;;s16;s16;s15s17s18;s11;s12d15;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;/rC:;0,1.0089,0;.8707,-.4993,0;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;1.7371,0,0;5.8444,-3.4036,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;4.7268,2.8608,0;3.8581,2.3655,0;5.2222,1.9921,0;4.3535,1.4968,0;6.7076,-3.9084,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;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;5.1611,3.1085,0;4.4791,3.2952,0;3.6104,2.7998,0;3.4238,2.1178,0;5.4698,1.5578,0;5.6565,2.2398,0;4.6012,1.0624,0;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;2.1639,-1.7529,0;

Duplicates CHEMBL5197936_m2;CHEMBL5222413

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197936_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197936_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197936_m2.sdf

Formula	C₂₀H₂₀N₂
MW	288.39
InChIKey	ZVYHRIQEGADOIV-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	5.6273
PSA	24.92
MR	93.5257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.42494
PM7_Total_Energy_ev	-3097.66874
PM7_Electronic_Energy_ev	-23735.17895
PM7_Dipole_Debye	3.04621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.226
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	334.17
PM7_COSMO_Volue_cubic_ang	369.4
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	8.226
PM7_Energy_Gap_ev	7.377
PM7_Global_Hardness_ev	3.6885
PM7_Global_Softness_ev	0.27111291853056796
PM7_Chemical_Potential_ev	-4.5375
PM7_Electronigativity_ev	4.5375
PM7_Back_Donation_Energy_ev	-0.922125
PM7_Electrophilicity_ev	2.790959231394876
OPENEYE_Name	2-cyclobutyl-~{N}-(p-tolyl)quinolin-4-amine
SMILES	c1ccc2c(c1)c(cc(n2)C3CCC3)Nc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)Nc1cc(nc2c1cccc2)C1CCC1
InChI	1/C20H20N2/c1-14-9-11-16(12-10-14)21-20-13-19(15-5-4-6-15)22-18-8-3-2-7-17(18)20/h2-3,7-13,15H,4-6H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H20N2/c1-14-9-11-16(12-10-14)21-20-13-19(15-5-4-6-15)22-18-8-3-2-7-17(18)20/h2-3,7-13,15H,4-6H2,1H3,(H,21,22)
AuxInfo	1/1/N:20,1,2,16,17,18,3,6,4,5,7,8,9,11,19,13,10,12,15,14,22,21/E:(5,6)(9,10)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;d9s10;s9;;s16;s16;s15s17s18;s11;s12d15;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;/rC:;0,1.0089,0;.8707,-.4993,0;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;1.7371,0,0;5.8444,-3.4036,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;4.7268,2.8608,0;3.8581,2.3655,0;5.2222,1.9921,0;4.3535,1.4968,0;6.7076,-3.9084,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;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;5.1611,3.1085,0;4.4791,3.2952,0;3.6104,2.7998,0;3.4238,2.1178,0;5.4698,1.5578,0;5.6565,2.2398,0;4.6012,1.0624,0;6.4552,-4.34,0;6.96,-3.4768,0;7.1392,-4.1608,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5197936_m2;CHEMBL5222413
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197936_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197936_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197936_m2.sdf