CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193740 (2536278)

Formula C₂₄H₃₈ClNO

MW 392.02

InChIKey KCUBBFPRKZNKPC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 17

Unbranched_Chain 17

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 8.64

logP 8.389

PSA 29.1

MR 122.203

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.04881

PM7_Total_Energy_ev -4210.93907

PM7_Electronic_Energy_ev -38382.6449

PM7_Dipole_Debye 4.5776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 431.72

PM7_COSMO_Volue_cubic_ang 552.53

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 8.705

PM7_Global_Hardness_ev 4.3525

PM7_Global_Softness_ev 0.22975301550832855

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -1.088125

PM7_Electrophilicity_ev 2.542483658816772

OPENEYE_Name (~{Z})-~{N}-(4-chlorophenyl)octadec-9-enamide

SMILES c1cc(ccc1NC(=O)CCCCCCCC=CCCCCCCCC)Cl

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)Nc1ccc(cc1)Cl

InChI 1/C24H38ClNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)26-23-20-18-22(25)19-21-23/h9-10,18-21H,2-8,11-17H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H38ClNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)26-23-20-18-22(25)19-21-23/h9-10,18-21H,2-8,11-17H2,1H3,(H,26,27)/b10-9-

AuxInfo 1/1/N:10,14,18,22,24,20,16,12,8,7,11,15,19,23,21,17,13,3,4,1,2,6,5,9,27,25,26/E:(18,19)(20,21)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5s9;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-9.5,0;1.7321,-10,0;.866,-1.5,0;1.7321,-18,0;.866,-8.5,0;1.7321,-11,0;.866,-2.5,0;1.7321,-17,0;.866,-7.5,0;1.7321,-12,0;.866,-3.5,0;1.7321,-16,0;.866,-6.5,0;1.7321,-13,0;.866,-4.5,0;1.7321,-15,0;.866,-5.5,0;1.7321,-14,0;0,-1,0;1.7321,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-9.75,0;2.1651,-9.75,0;1.2321,-18,0;2.2321,-18,0;1.7321,-18.5,0;1.366,-8.5,0;.366,-8.5,0;1.2321,-11,0;2.2321,-11,0;.366,-2.5,0;1.366,-2.5,0;2.2321,-17,0;1.2321,-17,0;1.366,-7.5,0;.366,-7.5,0;1.2321,-12,0;2.2321,-12,0;.366,-3.5,0;1.366,-3.5,0;2.2321,-16,0;1.2321,-16,0;1.366,-6.5,0;.366,-6.5,0;1.2321,-13,0;2.2321,-13,0;.366,-4.5,0;1.366,-4.5,0;2.2321,-15,0;1.2321,-15,0;1.366,-5.5,0;.366,-5.5,0;1.2321,-14,0;2.2321,-14,0;-.433,-1.25,0;

Duplicates CHEMBL5193740

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193740.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193740.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193740.sdf

Formula	C₂₄H₃₈ClNO
MW	392.02
InChIKey	KCUBBFPRKZNKPC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	17
Unbranched_Chain	17
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	8.64
logP	8.389
PSA	29.1
MR	122.203
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.04881
PM7_Total_Energy_ev	-4210.93907
PM7_Electronic_Energy_ev	-38382.6449
PM7_Dipole_Debye	4.5776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	431.72
PM7_COSMO_Volue_cubic_ang	552.53
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	8.705
PM7_Global_Hardness_ev	4.3525
PM7_Global_Softness_ev	0.22975301550832855
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-1.088125
PM7_Electrophilicity_ev	2.542483658816772
OPENEYE_Name	(~{Z})-~{N}-(4-chlorophenyl)octadec-9-enamide
SMILES	c1cc(ccc1NC(=O)CCCCCCCC=CCCCCCCCC)Cl
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)Nc1ccc(cc1)Cl
InChI	1/C24H38ClNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)26-23-20-18-22(25)19-21-23/h9-10,18-21H,2-8,11-17H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H38ClNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)26-23-20-18-22(25)19-21-23/h9-10,18-21H,2-8,11-17H2,1H3,(H,26,27)/b10-9-
AuxInfo	1/1/N:10,14,18,22,24,20,16,12,8,7,11,15,19,23,21,17,13,3,4,1,2,6,5,9,27,25,26/E:(18,19)(20,21)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5s9;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-9.5,0;1.7321,-10,0;.866,-1.5,0;1.7321,-18,0;.866,-8.5,0;1.7321,-11,0;.866,-2.5,0;1.7321,-17,0;.866,-7.5,0;1.7321,-12,0;.866,-3.5,0;1.7321,-16,0;.866,-6.5,0;1.7321,-13,0;.866,-4.5,0;1.7321,-15,0;.866,-5.5,0;1.7321,-14,0;0,-1,0;1.7321,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-9.75,0;2.1651,-9.75,0;1.2321,-18,0;2.2321,-18,0;1.7321,-18.5,0;1.366,-8.5,0;.366,-8.5,0;1.2321,-11,0;2.2321,-11,0;.366,-2.5,0;1.366,-2.5,0;2.2321,-17,0;1.2321,-17,0;1.366,-7.5,0;.366,-7.5,0;1.2321,-12,0;2.2321,-12,0;.366,-3.5,0;1.366,-3.5,0;2.2321,-16,0;1.2321,-16,0;1.366,-6.5,0;.366,-6.5,0;1.2321,-13,0;2.2321,-13,0;.366,-4.5,0;1.366,-4.5,0;2.2321,-15,0;1.2321,-15,0;1.366,-5.5,0;.366,-5.5,0;1.2321,-14,0;2.2321,-14,0;-.433,-1.25,0;
Duplicates	CHEMBL5193740
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193740.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193740.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193740.sdf