CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106766_p0 (7169)

Formula C₂₃H₃₀N₂O

MW 350.5

InChIKey GUEIGSWUPBKQBS-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 4.8993

PSA 32.34

MR 110.181

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.8179

PM7_Total_Energy_ev -3897.37448

PM7_Electronic_Energy_ev -30959.02838

PM7_Dipole_Debye 2.61094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 431.38

PM7_COSMO_Volue_cubic_ang 479.93

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.6055

PM7_Electronigativity_ev 4.6055

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.638466258241075

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

SMILES c1ccc(cc1)C=CC(=O)NCCCCCN(Cc2ccccc2)CC

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

InChI 1/C23H30N2O/c1-2-25(20-22-14-8-4-9-15-22)19-11-5-10-18-24-23(26)17-16-21-12-6-3-7-13-21/h3-4,6-9,12-17H,2,5,10-11,18-20H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C23H30N2O/c1-2-25(20-22-14-8-4-9-15-22)19-11-5-10-18-24-23(26)17-16-21-12-6-3-7-13-21/h3-4,6-9,12-17H,2,5,10-11,18-20H2,1H3,(H,24,26)/b17-16+

AuxInfo 1/1/N:16,21,1,2,18,3,4,5,6,19,20,7,8,9,10,13,14,22,23,17,11,12,15,24,25,26/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;s14;;s12;;s18;s18;s16;s19;s20;s15s22;s17s21s23;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/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;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;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;-.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;-2.1651,4.7604,0;

Duplicates CHEMBL106766_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106766_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106766_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106766_p0.sdf

Formula	C₂₃H₃₀N₂O
MW	350.5
InChIKey	GUEIGSWUPBKQBS-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	4.8993
PSA	32.34
MR	110.181
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.8179
PM7_Total_Energy_ev	-3897.37448
PM7_Electronic_Energy_ev	-30959.02838
PM7_Dipole_Debye	2.61094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	431.38
PM7_COSMO_Volue_cubic_ang	479.93
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.6055
PM7_Electronigativity_ev	4.6055
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.638466258241075
OPENEYE_Name	(~{E})-~{N}-[5-[benzyl(ethyl)amino]pentyl]-3-phenyl-prop-2-enamide
SMILES	c1ccc(cc1)C=CC(=O)NCCCCCN(Cc2ccccc2)CC
Canonical_SMILES	CCN(Cc1ccccc1)CCCCCNC(=O)/C=C/c1ccccc1
InChI	1/C23H30N2O/c1-2-25(20-22-14-8-4-9-15-22)19-11-5-10-18-24-23(26)17-16-21-12-6-3-7-13-21/h3-4,6-9,12-17H,2,5,10-11,18-20H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C23H30N2O/c1-2-25(20-22-14-8-4-9-15-22)19-11-5-10-18-24-23(26)17-16-21-12-6-3-7-13-21/h3-4,6-9,12-17H,2,5,10-11,18-20H2,1H3,(H,24,26)/b17-16+
AuxInfo	1/1/N:16,21,1,2,18,3,4,5,6,19,20,7,8,9,10,13,14,22,23,17,11,12,15,24,25,26/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;s14;;s12;;s18;s18;s16;s19;s20;s15s22;s17s21s23;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/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;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;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;-.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;-2.1651,4.7604,0;
Duplicates	CHEMBL106766_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106766_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106766_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106766_p0.sdf