CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195273 (2537968)

Formula C₂₅H₃₃NO

MW 363.54

InChIKey SHXHAJNGQUTIEX-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 16

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.65

logP 5.83

PSA 29.1

MR 116.786

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.52693

PM7_Total_Energy_ev -3995.78557

PM7_Electronic_Energy_ev -35376.97234

PM7_Dipole_Debye 3.85757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev 0.184

PM7_COSMO_Area_square_ang 423.75

PM7_COSMO_Volue_cubic_ang 536.16

PM7_Electron_Affinity_ev -0.184

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 9.651

PM7_Global_Hardness_ev 4.8255

PM7_Global_Softness_ev 0.2072324111491037

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -1.206375

PM7_Electrophilicity_ev 2.232258030255932

OPENEYE_Name (~{Z})-~{N}-(2-phenylethyl)heptadec-14-en-4,16-diynamide

SMILES C#CC=CCCCCCCCCC#CCCC(=O)NCCc1ccccc1

Canonical_SMILES C#C/C=CCCCCCCCCC#CCCC(=O)NCCc1ccccc1

InChI 1/C25H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(27)26-23-22-24-19-16-15-17-20-24/h1,3-4,15-17,19-20H,5-12,18,21-23H2,(H,26,27)/f/h26H

InChI_3D 1S/C25H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(27)26-23-22-24-19-16-15-17-20-24/h1,3-4,15-17,19-20H,5-12,18,21-23H2,(H,26,27)/b4-3-

AuxInfo 1/1/N:1,2,11,12,17,20,22,24,23,21,19,15,4,3,5,6,7,14,8,9,18,16,25,10,13,26,27/E:(16,17)(19,20)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;;d5;s5;s6;d7;d8s9;s2;w11;;s3;s4;s10;s12;s13s14;s15;s17;s19;s20;s21;s22s23;s16;s13s25;d13;s1;s5;s6;s7;s8;s9;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:-1.7321,21.0104,0;-1.7321,20.0104,0;-.866,8.5104,0;-.866,9.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,19.0104,0;-.866,18.5104,0;-.866,5.5104,0;-.866,7.5104,0;-.866,10.5104,0;0,3.0104,0;-.866,17.5104,0;-.866,6.5104,0;-.866,11.5104,0;-.866,16.5104,0;-.866,12.5104,0;-.866,15.5104,0;-.866,13.5104,0;-.866,14.5104,0;0,4.0104,0;0,5.0104,0;-1.7321,5.0104,0;-1.7321,21.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,18.7604,0;-.433,18.7604,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,10.5104,0;-.366,10.5104,0;-.5,3.0104,0;.5,3.0104,0;-.366,17.5104,0;-1.366,17.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-1.366,11.5104,0;-.366,11.5104,0;-.366,16.5104,0;-1.366,16.5104,0;-1.366,12.5104,0;-.366,12.5104,0;-.366,15.5104,0;-1.366,15.5104,0;-1.366,13.5104,0;-.366,13.5104,0;-.366,14.5104,0;-1.366,14.5104,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;

Duplicates CHEMBL5195273

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195273.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195273.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195273.sdf

Formula	C₂₅H₃₃NO
MW	363.54
InChIKey	SHXHAJNGQUTIEX-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	16
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.65
logP	5.83
PSA	29.1
MR	116.786
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.52693
PM7_Total_Energy_ev	-3995.78557
PM7_Electronic_Energy_ev	-35376.97234
PM7_Dipole_Debye	3.85757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	0.184
PM7_COSMO_Area_square_ang	423.75
PM7_COSMO_Volue_cubic_ang	536.16
PM7_Electron_Affinity_ev	-0.184
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	9.651
PM7_Global_Hardness_ev	4.8255
PM7_Global_Softness_ev	0.2072324111491037
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-1.206375
PM7_Electrophilicity_ev	2.232258030255932
OPENEYE_Name	(~{Z})-~{N}-(2-phenylethyl)heptadec-14-en-4,16-diynamide
SMILES	C#CC=CCCCCCCCCC#CCCC(=O)NCCc1ccccc1
Canonical_SMILES	C#C/C=CCCCCCCCCC#CCCC(=O)NCCc1ccccc1
InChI	1/C25H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(27)26-23-22-24-19-16-15-17-20-24/h1,3-4,15-17,19-20H,5-12,18,21-23H2,(H,26,27)/f/h26H
InChI_3D	1S/C25H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(27)26-23-22-24-19-16-15-17-20-24/h1,3-4,15-17,19-20H,5-12,18,21-23H2,(H,26,27)/b4-3-
AuxInfo	1/1/N:1,2,11,12,17,20,22,24,23,21,19,15,4,3,5,6,7,14,8,9,18,16,25,10,13,26,27/E:(16,17)(19,20)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;;d5;s5;s6;d7;d8s9;s2;w11;;s3;s4;s10;s12;s13s14;s15;s17;s19;s20;s21;s22s23;s16;s13s25;d13;s1;s5;s6;s7;s8;s9;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:-1.7321,21.0104,0;-1.7321,20.0104,0;-.866,8.5104,0;-.866,9.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,19.0104,0;-.866,18.5104,0;-.866,5.5104,0;-.866,7.5104,0;-.866,10.5104,0;0,3.0104,0;-.866,17.5104,0;-.866,6.5104,0;-.866,11.5104,0;-.866,16.5104,0;-.866,12.5104,0;-.866,15.5104,0;-.866,13.5104,0;-.866,14.5104,0;0,4.0104,0;0,5.0104,0;-1.7321,5.0104,0;-1.7321,21.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,18.7604,0;-.433,18.7604,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,10.5104,0;-.366,10.5104,0;-.5,3.0104,0;.5,3.0104,0;-.366,17.5104,0;-1.366,17.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-1.366,11.5104,0;-.366,11.5104,0;-.366,16.5104,0;-1.366,16.5104,0;-1.366,12.5104,0;-.366,12.5104,0;-.366,15.5104,0;-1.366,15.5104,0;-1.366,13.5104,0;-.366,13.5104,0;-.366,14.5104,0;-1.366,14.5104,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;
Duplicates	CHEMBL5195273
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195273.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195273.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195273.sdf