CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108525_p7 (9121)

Formula C₂₅H₃₃N₂O₂

MW 393.55

InChIKey CQIAVGJLDKUBKZ-BGZCJMBKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 5

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 1

XLogP3 0

XLogP 5.73

logP 3.3502

PSA 41.82

MR 121.347

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.20065

PM7_Total_Energy_ev -4472.91462

PM7_Electronic_Energy_ev -41223.56265

PM7_Dipole_Debye 15.96126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.208

PM7_LUMO_Energy_ev -3.959

PM7_COSMO_Area_square_ang 420.29

PM7_COSMO_Volue_cubic_ang 541.03

PM7_Electron_Affinity_ev 3.959

PM7_Ionization_Energy_ev 12.208

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -8.0835

PM7_Electronigativity_ev 8.0835

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 7.921320432779731

OPENEYE_Name (~{S})-5-[acetyl-[(~{E})-3-phenylprop-2-enoyl]amino]pentyl-benzyl-ethyl-ammonium

SMILES c1ccc(cc1)C=CC(=O)N(C(=O)C)CCCCC[NH+](Cc2ccccc2)CC

Canonical_SMILES CC[N@H+](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/p+1/fC25H33N2O2/h26H/q+1

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/p+1/b18-17+

AuxInfo 1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:;-5.7425,11.0104,0;-.8675,.4975,0;.8675,.4975,0;-5.245,11.8779,0;-5.245,10.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-4.2398,11.8779,0;-4.2398,10.1429,0;0,2.0104,0;-3.7321,11.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-2.5981,4.5104,0;-3.4641,5.0104,0;-1.7321,13.0104,0;-2.7321,11.0104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-1.7321,9.0104,0;-1.7321,12.0104,0;-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;-6.2425,11.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-5.4956,12.3105,0;-5.4956,9.7102,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.991,12.3116,0;-3.991,9.7092,0;.433,3.2604,0;-1.299,3.2604,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.8971,5.2604,0;-2.2321,13.0104,0;-1.2321,13.0104,0;-1.7321,13.5104,0;-2.7321,11.5104,0;-2.7321,10.5104,0;-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;-1.2321,12.0104,0;-2.2321,12.0104,0;-1.2321,6.0104,0;-2.2321,6.0104,0;-2.2321,10.0104,0;-1.2321,10.0104,0;-1.2321,11.0104,0;

Duplicates CHEMBL108525_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108525_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108525_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108525_p7.sdf

Formula	C₂₅H₃₃N₂O₂
MW	393.55
InChIKey	CQIAVGJLDKUBKZ-BGZCJMBKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	5
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	1
XLogP3	0
XLogP	5.73
logP	3.3502
PSA	41.82
MR	121.347
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.20065
PM7_Total_Energy_ev	-4472.91462
PM7_Electronic_Energy_ev	-41223.56265
PM7_Dipole_Debye	15.96126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.208
PM7_LUMO_Energy_ev	-3.959
PM7_COSMO_Area_square_ang	420.29
PM7_COSMO_Volue_cubic_ang	541.03
PM7_Electron_Affinity_ev	3.959
PM7_Ionization_Energy_ev	12.208
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-8.0835
PM7_Electronigativity_ev	8.0835
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	7.921320432779731
OPENEYE_Name	(~{S})-5-[acetyl-[(~{E})-3-phenylprop-2-enoyl]amino]pentyl-benzyl-ethyl-ammonium
SMILES	c1ccc(cc1)C=CC(=O)N(C(=O)C)CCCCC[NH+](Cc2ccccc2)CC
Canonical_SMILES	CC[N@H+](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/p+1/fC25H33N2O2/h26H/q+1
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/p+1/b18-17+
AuxInfo	1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:;-5.7425,11.0104,0;-.8675,.4975,0;.8675,.4975,0;-5.245,11.8779,0;-5.245,10.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-4.2398,11.8779,0;-4.2398,10.1429,0;0,2.0104,0;-3.7321,11.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-2.5981,4.5104,0;-3.4641,5.0104,0;-1.7321,13.0104,0;-2.7321,11.0104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-1.7321,9.0104,0;-1.7321,12.0104,0;-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;-6.2425,11.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-5.4956,12.3105,0;-5.4956,9.7102,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.991,12.3116,0;-3.991,9.7092,0;.433,3.2604,0;-1.299,3.2604,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.8971,5.2604,0;-2.2321,13.0104,0;-1.2321,13.0104,0;-1.7321,13.5104,0;-2.7321,11.5104,0;-2.7321,10.5104,0;-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;-1.2321,12.0104,0;-2.2321,12.0104,0;-1.2321,6.0104,0;-2.2321,6.0104,0;-2.2321,10.0104,0;-1.2321,10.0104,0;-1.2321,11.0104,0;
Duplicates	CHEMBL108525_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108525_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108525_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108525_p7.sdf