CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190051 (2532219)

Formula C₂₆H₂₅N₃O₂

MW 411.5

InChIKey SDJHTGQDBHOUKD-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 5.3192

PSA 75.43

MR 128.571

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.64099

PM7_Total_Energy_ev -4679.81098

PM7_Electronic_Energy_ev -39402.8019

PM7_Dipole_Debye 6.62677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.318

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 440.06

PM7_COSMO_Volue_cubic_ang 508.43

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 8.318

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -4.4375

PM7_Electronigativity_ev 4.4375

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 2.5372253897693597

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[[(3~{E})-3-benzylidene-2-oxo-1-piperidyl]methyl]benzamide

SMILES c1ccc(cc1)C=C2C(=O)N(CCC2)Cc3ccc(cc3)C(=O)Nc4ccccc4N

Canonical_SMILES O=C1N(CCC/C/1=Cc1ccccc1)Cc1ccc(cc1)C(=O)Nc1ccccc1N

InChI 1/C26H25N3O2/c27-23-10-4-5-11-24(23)28-25(30)21-14-12-20(13-15-21)18-29-16-6-9-22(26(29)31)17-19-7-2-1-3-8-19/h1-5,7-8,10-15,17H,6,9,16,18,27H2,(H,28,30)/f/h28H

InChI_3D 1S/C26H25N3O2/c27-23-10-4-5-11-24(23)28-25(30)21-14-12-20(13-15-21)18-29-16-6-9-22(26(29)31)17-19-7-2-1-3-8-19/h1-5,7-8,10-15,17H,6,9,16,18,27H2,(H,28,30)/b22-17+

AuxInfo 1/1/N:1,2,3,4,5,24,6,7,23,12,13,10,11,8,9,25,21,26,14,16,15,19,17,18,22,20,28,29,27,31,30/E:(2,3)(7,8)(12,13)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9;s10d11;d12;d13s17;;s19;s14w19;s15;s19;s23;s24;s16;s20s25s26;s17;s18s22;d20;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;/rC:-1.7273,-3.7642,0;-.8606,-3.2654,0;-2.5956,-3.2679,0;-.866,10.5312,0;.0015,10.0337,0;-.862,-2.2602,0;-2.597,-2.2627,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-1.7335,10.0337,0;.0015,9.0285,0;-1.7303,-1.7538,0;0,6.0208,0;0,4.0104,0;-1.7335,9.0285,0;-.866,8.5208,0;-.8675,.4975,0;-.8675,1.5027,0;-1.7328,-.0038,0;0,7.0208,0;;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;-2.601,8.5311,0;-.866,7.5208,0;-1.735,2.0001,0;.866,7.5208,0;-1.7266,-4.2642,0;-.4276,-3.5154,0;-3.0278,-3.5192,0;-.866,11.0312,0;.4341,10.2843,0;-.4286,-2.0108,0;-3.0311,-2.0146,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-2.1662,10.2843,0;.4352,8.7798,0;-2.1662,.2456,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-2.6025,8.0311,0;-3.0333,8.7823,0;-1.299,7.2708,0;

Duplicates CHEMBL5190051

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190051.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190051.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190051.sdf

Formula	C₂₆H₂₅N₃O₂
MW	411.5
InChIKey	SDJHTGQDBHOUKD-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	5.3192
PSA	75.43
MR	128.571
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.64099
PM7_Total_Energy_ev	-4679.81098
PM7_Electronic_Energy_ev	-39402.8019
PM7_Dipole_Debye	6.62677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.318
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	440.06
PM7_COSMO_Volue_cubic_ang	508.43
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	8.318
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-4.4375
PM7_Electronigativity_ev	4.4375
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	2.5372253897693597
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[(3~{E})-3-benzylidene-2-oxo-1-piperidyl]methyl]benzamide
SMILES	c1ccc(cc1)C=C2C(=O)N(CCC2)Cc3ccc(cc3)C(=O)Nc4ccccc4N
Canonical_SMILES	O=C1N(CCC/C/1=Cc1ccccc1)Cc1ccc(cc1)C(=O)Nc1ccccc1N
InChI	1/C26H25N3O2/c27-23-10-4-5-11-24(23)28-25(30)21-14-12-20(13-15-21)18-29-16-6-9-22(26(29)31)17-19-7-2-1-3-8-19/h1-5,7-8,10-15,17H,6,9,16,18,27H2,(H,28,30)/f/h28H
InChI_3D	1S/C26H25N3O2/c27-23-10-4-5-11-24(23)28-25(30)21-14-12-20(13-15-21)18-29-16-6-9-22(26(29)31)17-19-7-2-1-3-8-19/h1-5,7-8,10-15,17H,6,9,16,18,27H2,(H,28,30)/b22-17+
AuxInfo	1/1/N:1,2,3,4,5,24,6,7,23,12,13,10,11,8,9,25,21,26,14,16,15,19,17,18,22,20,28,29,27,31,30/E:(2,3)(7,8)(12,13)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9;s10d11;d12;d13s17;;s19;s14w19;s15;s19;s23;s24;s16;s20s25s26;s17;s18s22;d20;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;/rC:-1.7273,-3.7642,0;-.8606,-3.2654,0;-2.5956,-3.2679,0;-.866,10.5312,0;.0015,10.0337,0;-.862,-2.2602,0;-2.597,-2.2627,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-1.7335,10.0337,0;.0015,9.0285,0;-1.7303,-1.7538,0;0,6.0208,0;0,4.0104,0;-1.7335,9.0285,0;-.866,8.5208,0;-.8675,.4975,0;-.8675,1.5027,0;-1.7328,-.0038,0;0,7.0208,0;;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;-2.601,8.5311,0;-.866,7.5208,0;-1.735,2.0001,0;.866,7.5208,0;-1.7266,-4.2642,0;-.4276,-3.5154,0;-3.0278,-3.5192,0;-.866,11.0312,0;.4341,10.2843,0;-.4286,-2.0108,0;-3.0311,-2.0146,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-2.1662,10.2843,0;.4352,8.7798,0;-2.1662,.2456,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-2.6025,8.0311,0;-3.0333,8.7823,0;-1.299,7.2708,0;
Duplicates	CHEMBL5190051
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190051.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190051.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190051.sdf