CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108525_p0 (9120)

Formula C₂₅H₃₂N₂O₂

MW 392.54

InChIKey CQIAVGJLDKUBKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.73

logP 4.7673

PSA 40.62

MR 120.089

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.42987

PM7_Total_Energy_ev -4465.63439

PM7_Electronic_Energy_ev -40121.65994

PM7_Dipole_Debye 3.72749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 430.26

PM7_COSMO_Volue_cubic_ang 527.75

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -4.8495

PM7_Electronigativity_ev 4.8495

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 2.9825808814204184

OPENEYE_Name (~{E})-~{N}-acetyl-~{N}-[5-[benzyl(ethyl)amino]pentyl]-3-phenyl-prop-2-enamide

SMILES c1ccc(cc1)C=CC(=O)N(C(=O)C)CCCCCN(Cc2ccccc2)CC

Canonical_SMILES CCN(Cc1ccccc1)CCCCCN(C(=O)/C=C/c1ccccc1)C(=O)C

InChI 1/C25H32N2O2/c1-3-26(21-24-15-9-5-10-16-24)19-11-6-12-20-27(22(2)28)25(29)18-17-23-13-7-4-8-14-23/h4-5,7-10,13-18H,3,6,11-12,19-21H2,1-2H3

InChI_3D 1S/C25H32N2O2/c1-3-26(21-24-15-9-5-10-16-24)19-11-6-12-20-27(22(2)28)25(29)18-17-23-13-7-4-8-14-23/h4-5,7-10,13-18H,3,6,11-12,19-21H2,1-2H3/b18-17+

AuxInfo 1/0/N:18,17,23,1,2,20,3,4,5,6,22,21,7,8,9,10,13,14,25,24,19,16,11,12,15,27,26,29,28/E:(7,8)(9,10)(13,14)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;s14;;s16;;s12;;s20;s20;s18;s21;s22;s15s16s24;s19s23s25;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-5.2052,13.0156,0;-.8675,.4975,0;.8675,.4975,0;-4.3406,13.5181,0;-5.2081,12.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-3.47,13.0155,0;-4.3375,11.513,0;0,2.0104,0;-3.4641,12.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-2.5981,4.5104,0;-3.4641,5.0104,0;0,12.0104,0;-2.5981,11.5104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-1.7321,9.0104,0;-.866,11.5104,0;-1.7321,6.0104,0;-1.7321,10.0104,0;-1.7321,5.0104,0;-1.7321,11.0104,0;0,5.0104,0;-2.5981,3.5104,0;0,-.5,0;-5.6382,13.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3413,14.0181,0;-5.6414,11.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0378,13.2668,0;-4.339,11.013,0;.433,3.2604,0;-1.299,3.2604,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.8971,5.2604,0;-.25,12.4434,0;.25,11.5774,0;.433,12.2604,0;-2.3481,11.9434,0;-2.8481,11.0774,0;-2.2321,8.0104,0;-1.2321,8.0104,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-2.2321,9.0104,0;-1.2321,9.0104,0;-.616,11.0774,0;-1.116,11.9434,0;-1.2321,6.0104,0;-2.2321,6.0104,0;-2.2321,10.0104,0;-1.2321,10.0104,0;

Duplicates CHEMBL108525_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108525_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108525_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108525_p0.sdf

Formula	C₂₅H₃₂N₂O₂
MW	392.54
InChIKey	CQIAVGJLDKUBKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.73
logP	4.7673
PSA	40.62
MR	120.089
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.42987
PM7_Total_Energy_ev	-4465.63439
PM7_Electronic_Energy_ev	-40121.65994
PM7_Dipole_Debye	3.72749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	430.26
PM7_COSMO_Volue_cubic_ang	527.75
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-4.8495
PM7_Electronigativity_ev	4.8495
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	2.9825808814204184
OPENEYE_Name	(~{E})-~{N}-acetyl-~{N}-[5-[benzyl(ethyl)amino]pentyl]-3-phenyl-prop-2-enamide
SMILES	c1ccc(cc1)C=CC(=O)N(C(=O)C)CCCCCN(Cc2ccccc2)CC
Canonical_SMILES	CCN(Cc1ccccc1)CCCCCN(C(=O)/C=C/c1ccccc1)C(=O)C
InChI	1/C25H32N2O2/c1-3-26(21-24-15-9-5-10-16-24)19-11-6-12-20-27(22(2)28)25(29)18-17-23-13-7-4-8-14-23/h4-5,7-10,13-18H,3,6,11-12,19-21H2,1-2H3
InChI_3D	1S/C25H32N2O2/c1-3-26(21-24-15-9-5-10-16-24)19-11-6-12-20-27(22(2)28)25(29)18-17-23-13-7-4-8-14-23/h4-5,7-10,13-18H,3,6,11-12,19-21H2,1-2H3/b18-17+
AuxInfo	1/0/N:18,17,23,1,2,20,3,4,5,6,22,21,7,8,9,10,13,14,25,24,19,16,11,12,15,27,26,29,28/E:(7,8)(9,10)(13,14)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;s14;;s16;;s12;;s20;s20;s18;s21;s22;s15s16s24;s19s23s25;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-5.2052,13.0156,0;-.8675,.4975,0;.8675,.4975,0;-4.3406,13.5181,0;-5.2081,12.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-3.47,13.0155,0;-4.3375,11.513,0;0,2.0104,0;-3.4641,12.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-2.5981,4.5104,0;-3.4641,5.0104,0;0,12.0104,0;-2.5981,11.5104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-1.7321,9.0104,0;-.866,11.5104,0;-1.7321,6.0104,0;-1.7321,10.0104,0;-1.7321,5.0104,0;-1.7321,11.0104,0;0,5.0104,0;-2.5981,3.5104,0;0,-.5,0;-5.6382,13.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3413,14.0181,0;-5.6414,11.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0378,13.2668,0;-4.339,11.013,0;.433,3.2604,0;-1.299,3.2604,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.8971,5.2604,0;-.25,12.4434,0;.25,11.5774,0;.433,12.2604,0;-2.3481,11.9434,0;-2.8481,11.0774,0;-2.2321,8.0104,0;-1.2321,8.0104,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-2.2321,9.0104,0;-1.2321,9.0104,0;-.616,11.0774,0;-1.116,11.9434,0;-1.2321,6.0104,0;-2.2321,6.0104,0;-2.2321,10.0104,0;-1.2321,10.0104,0;
Duplicates	CHEMBL108525_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108525_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108525_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108525_p0.sdf