CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185467 (2527256)

Formula C₂₁H₂₁N₃O

MW 331.42

InChIKey SVTKZJPSTQAQQE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.5337

PSA 45.23

MR 105.565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.25501

PM7_Total_Energy_ev -3716.21545

PM7_Electronic_Energy_ev -29685.0938

PM7_Dipole_Debye 4.3313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.334

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 364.56

PM7_COSMO_Volue_cubic_ang 403.82

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 8.334

PM7_Energy_Gap_ev 7.205

PM7_Global_Hardness_ev 3.6025

PM7_Global_Softness_ev 0.2775850104094379

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -0.900625

PM7_Electrophilicity_ev 3.107160617626648

OPENEYE_Name (4-anilino-6-methyl-2-quinolyl)-pyrrolidin-1-yl-methanone

SMILES c1ccc(cc1)Nc2cc(nc3c2cc(cc3)C)C(=O)N4CCCC4

Canonical_SMILES Cc1ccc2c(c1)c(Nc1ccccc1)cc(n2)C(=O)N1CCCC1

InChI 1/C21H21N3O/c1-15-9-10-18-17(13-15)19(22-16-7-3-2-4-8-16)14-20(23-18)21(25)24-11-5-6-12-24/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H21N3O/c1-15-9-10-18-17(13-15)19(22-16-7-3-2-4-8-16)14-20(23-18)21(25)24-11-5-6-12-24/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,22,23)

AuxInfo 1/1/N:21,1,2,3,17,18,6,7,4,5,19,20,8,9,11,13,10,12,14,15,16,24,22,23,25/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s8;s4d8;s5d10;d6s7;d9s10;s9;s15;;s17;s17;s18;s11;s12d15;s16s19s20;s13s14;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s24;/rC:5.8444,-3.4036,0;5.8529,-2.4036,0;4.977,-3.9013,0;0,1.0089,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;4.8702,4.0359,0;3.8687,4.0428,0;5.1701,3.082,0;3.5504,3.0931,0;-.8653,-.5013,0;2.6125,1.5125,0;4.3588,2.4968,0;2.5983,-1.5053,0;5.2168,.9922,0;6.276,-3.656,0;6.2876,-2.1567,0;4.9749,-4.4013,0;-.4338,1.2576,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;.8712,-.9993,0;3.9121,-.2597,0;4.8218,4.5335,0;5.3601,4.1356,0;3.3805,4.1509,0;3.9248,4.5396,0;5.6284,3.282,0;5.4178,2.6476,0;3.297,2.6621,0;3.0954,3.3004,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;2.1639,-1.7529,0;

Duplicates CHEMBL5185467

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185467.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185467.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185467.sdf

Formula	C₂₁H₂₁N₃O
MW	331.42
InChIKey	SVTKZJPSTQAQQE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.5337
PSA	45.23
MR	105.565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.25501
PM7_Total_Energy_ev	-3716.21545
PM7_Electronic_Energy_ev	-29685.0938
PM7_Dipole_Debye	4.3313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.334
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	364.56
PM7_COSMO_Volue_cubic_ang	403.82
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	8.334
PM7_Energy_Gap_ev	7.205
PM7_Global_Hardness_ev	3.6025
PM7_Global_Softness_ev	0.2775850104094379
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-0.900625
PM7_Electrophilicity_ev	3.107160617626648
OPENEYE_Name	(4-anilino-6-methyl-2-quinolyl)-pyrrolidin-1-yl-methanone
SMILES	c1ccc(cc1)Nc2cc(nc3c2cc(cc3)C)C(=O)N4CCCC4
Canonical_SMILES	Cc1ccc2c(c1)c(Nc1ccccc1)cc(n2)C(=O)N1CCCC1
InChI	1/C21H21N3O/c1-15-9-10-18-17(13-15)19(22-16-7-3-2-4-8-16)14-20(23-18)21(25)24-11-5-6-12-24/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H21N3O/c1-15-9-10-18-17(13-15)19(22-16-7-3-2-4-8-16)14-20(23-18)21(25)24-11-5-6-12-24/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,22,23)
AuxInfo	1/1/N:21,1,2,3,17,18,6,7,4,5,19,20,8,9,11,13,10,12,14,15,16,24,22,23,25/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s8;s4d8;s5d10;d6s7;d9s10;s9;s15;;s17;s17;s18;s11;s12d15;s16s19s20;s13s14;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s24;/rC:5.8444,-3.4036,0;5.8529,-2.4036,0;4.977,-3.9013,0;0,1.0089,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;4.8702,4.0359,0;3.8687,4.0428,0;5.1701,3.082,0;3.5504,3.0931,0;-.8653,-.5013,0;2.6125,1.5125,0;4.3588,2.4968,0;2.5983,-1.5053,0;5.2168,.9922,0;6.276,-3.656,0;6.2876,-2.1567,0;4.9749,-4.4013,0;-.4338,1.2576,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;.8712,-.9993,0;3.9121,-.2597,0;4.8218,4.5335,0;5.3601,4.1356,0;3.3805,4.1509,0;3.9248,4.5396,0;5.6284,3.282,0;5.4178,2.6476,0;3.297,2.6621,0;3.0954,3.3004,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5185467
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185467.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185467.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185467.sdf