CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106766_p7 (7170)

Formula C₂₃H₃₁N₂O

MW 351.51

InChIKey GUEIGSWUPBKQBS-MRXAEMCCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 3.4822

PSA 33.54

MR 111.438

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.71303

PM7_Total_Energy_ev -3904.73926

PM7_Electronic_Energy_ev -32168.33325

PM7_Dipole_Debye 15.08095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.179

PM7_LUMO_Energy_ev -3.743

PM7_COSMO_Area_square_ang 427.54

PM7_COSMO_Volue_cubic_ang 480.04

PM7_Electron_Affinity_ev 3.743

PM7_Ionization_Energy_ev 11.179

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -7.461

PM7_Electronigativity_ev 7.461

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 7.48608405056482

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

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

Canonical_SMILES CC[N@H+](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)/p+1/fC23H31N2O/h24-25H/q+1

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)/p+1/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:57cCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-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;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;-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;-2.1651,4.7604,0;-1.2321,11.0104,0;

Duplicates CHEMBL106766_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106766_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106766_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106766_p7.sdf

Formula	C₂₃H₃₁N₂O
MW	351.51
InChIKey	GUEIGSWUPBKQBS-MRXAEMCCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	3.4822
PSA	33.54
MR	111.438
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.71303
PM7_Total_Energy_ev	-3904.73926
PM7_Electronic_Energy_ev	-32168.33325
PM7_Dipole_Debye	15.08095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.179
PM7_LUMO_Energy_ev	-3.743
PM7_COSMO_Area_square_ang	427.54
PM7_COSMO_Volue_cubic_ang	480.04
PM7_Electron_Affinity_ev	3.743
PM7_Ionization_Energy_ev	11.179
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-7.461
PM7_Electronigativity_ev	7.461
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	7.48608405056482
OPENEYE_Name	(~{S})-benzyl-ethyl-[5-[[(~{E})-3-phenylprop-2-enoyl]amino]pentyl]ammonium
SMILES	c1ccc(cc1)C=CC(=O)NCCCCC[NH+](Cc2ccccc2)CC
Canonical_SMILES	CC[N@H+](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)/p+1/fC23H31N2O/h24-25H/q+1
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)/p+1/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:57cCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-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;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;-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;-2.1651,4.7604,0;-1.2321,11.0104,0;
Duplicates	CHEMBL106766_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106766_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106766_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106766_p7.sdf