CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195383_p0 (2538091)

Formula C₂₆H₂₉N₃O₂

MW 415.53

InChIKey GWYBHSOQKSQRCZ-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 5.1746

PSA 61.44

MR 125.229

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.19922

PM7_Total_Energy_ev -4733.9918

PM7_Electronic_Energy_ev -43271.408

PM7_Dipole_Debye 7.26114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 440.34

PM7_COSMO_Volue_cubic_ang 532.04

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 2.817999496602064

OPENEYE_Name 3-benzamido-~{N}-[[2-(diethylaminomethyl)phenyl]methyl]benzamide

SMILES c1ccc(cc1)C(=O)Nc2cccc(c2)C(=O)NCc3ccccc3CN(CC)CC

Canonical_SMILES CCN(Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1ccccc1)CC

InChI 1/C26H29N3O2/c1-3-29(4-2)19-23-14-9-8-13-22(23)18-27-25(30)21-15-10-16-24(17-21)28-26(31)20-11-6-5-7-12-20/h5-17H,3-4,18-19H2,1-2H3,(H,27,30)(H,28,31)/f/h27-28H

InChI_3D 1S/C26H29N3O2/c1-3-29(4-2)19-23-14-9-8-13-22(23)18-27-25(30)21-15-10-16-24(17-21)28-26(31)20-11-6-5-7-12-20/h5-17H,3-4,18-19H2,1-2H3,(H,27,30)(H,28,31)

AuxInfo 1/1/N:21,22,25,26,1,2,3,4,5,6,7,8,10,11,9,12,13,23,24,14,15,16,17,18,20,19,28,27,29,31,30/E:(1,2)(3,4)(6,7)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;s5;s6;;d7s8;s9d13;d10;d11s16;d12s13;s14;s15;;;s16;s17;s21;s22;s18s19;s20s23;s24s25s26;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;1.079,10.401,0;1.5726,11.2706,0;-.0015,6.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.866,6.5208,0;1.5803,9.5357,0;2.5778,11.2751,0;-.0015,5.0181,0;1.7335,5.0181,0;0,2.0104,0;1.7335,6.0233,0;2.5855,9.5401,0;3.0893,10.4098,0;.866,4.5104,0;0,3.0104,0;2.5988,6.5246,0;6.0969,8.691,0;6.0817,12.1551,0;3.4627,8.0258,0;4.0893,10.4142,0;5.5931,9.5548,0;5.5855,11.2868,0;.866,3.5104,0;2.5974,7.5246,0;5.0893,10.4186,0;-.866,3.5104,0;3.4656,6.0258,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.579,10.3988,0;1.3201,11.7022,0;-.4341,6.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,7.0208,0;1.3316,9.1019,0;2.8246,11.7099,0;-.4352,4.7694,0;2.1673,4.7694,0;5.665,8.4391,0;6.5289,8.9429,0;6.3488,8.2591,0;6.5158,11.907,0;5.6476,12.4031,0;6.3298,12.5892,0;3.7133,7.5932,0;3.8953,8.2764,0;4.0871,10.9142,0;4.0915,9.9142,0;6.025,9.8067,0;5.1612,9.3029,0;5.1514,11.5349,0;6.0196,11.0387,0;1.299,3.2604,0;2.164,7.7739,0;

Duplicates CHEMBL5195383_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195383_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195383_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195383_p0.sdf

Formula	C₂₆H₂₉N₃O₂
MW	415.53
InChIKey	GWYBHSOQKSQRCZ-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	5.1746
PSA	61.44
MR	125.229
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.19922
PM7_Total_Energy_ev	-4733.9918
PM7_Electronic_Energy_ev	-43271.408
PM7_Dipole_Debye	7.26114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	440.34
PM7_COSMO_Volue_cubic_ang	532.04
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	2.817999496602064
OPENEYE_Name	3-benzamido-~{N}-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2cccc(c2)C(=O)NCc3ccccc3CN(CC)CC
Canonical_SMILES	CCN(Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1ccccc1)CC
InChI	1/C26H29N3O2/c1-3-29(4-2)19-23-14-9-8-13-22(23)18-27-25(30)21-15-10-16-24(17-21)28-26(31)20-11-6-5-7-12-20/h5-17H,3-4,18-19H2,1-2H3,(H,27,30)(H,28,31)/f/h27-28H
InChI_3D	1S/C26H29N3O2/c1-3-29(4-2)19-23-14-9-8-13-22(23)18-27-25(30)21-15-10-16-24(17-21)28-26(31)20-11-6-5-7-12-20/h5-17H,3-4,18-19H2,1-2H3,(H,27,30)(H,28,31)
AuxInfo	1/1/N:21,22,25,26,1,2,3,4,5,6,7,8,10,11,9,12,13,23,24,14,15,16,17,18,20,19,28,27,29,31,30/E:(1,2)(3,4)(6,7)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;s5;s6;;d7s8;s9d13;d10;d11s16;d12s13;s14;s15;;;s16;s17;s21;s22;s18s19;s20s23;s24s25s26;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;1.079,10.401,0;1.5726,11.2706,0;-.0015,6.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.866,6.5208,0;1.5803,9.5357,0;2.5778,11.2751,0;-.0015,5.0181,0;1.7335,5.0181,0;0,2.0104,0;1.7335,6.0233,0;2.5855,9.5401,0;3.0893,10.4098,0;.866,4.5104,0;0,3.0104,0;2.5988,6.5246,0;6.0969,8.691,0;6.0817,12.1551,0;3.4627,8.0258,0;4.0893,10.4142,0;5.5931,9.5548,0;5.5855,11.2868,0;.866,3.5104,0;2.5974,7.5246,0;5.0893,10.4186,0;-.866,3.5104,0;3.4656,6.0258,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.579,10.3988,0;1.3201,11.7022,0;-.4341,6.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,7.0208,0;1.3316,9.1019,0;2.8246,11.7099,0;-.4352,4.7694,0;2.1673,4.7694,0;5.665,8.4391,0;6.5289,8.9429,0;6.3488,8.2591,0;6.5158,11.907,0;5.6476,12.4031,0;6.3298,12.5892,0;3.7133,7.5932,0;3.8953,8.2764,0;4.0871,10.9142,0;4.0915,9.9142,0;6.025,9.8067,0;5.1612,9.3029,0;5.1514,11.5349,0;6.0196,11.0387,0;1.299,3.2604,0;2.164,7.7739,0;
Duplicates	CHEMBL5195383_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195383_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195383_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195383_p0.sdf