CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109698 (10437)

Formula C₂₅H₂₄ClNO

MW 389.92

InChIKey JJUKAEPPXDAZNZ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

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 7.35

logP 6.792

PSA 29.1

MR 118.883

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.7518

PM7_Total_Energy_ev -4143.00614

PM7_Electronic_Energy_ev -34311.56472

PM7_Dipole_Debye 3.81821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 421.42

PM7_COSMO_Volue_cubic_ang 496.96

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 2.9331893012586754

OPENEYE_Name 2-(4-chlorophenyl)-~{N}-isopropyl-5-[(~{E})-3-phenylprop-1-enyl]benzamide

SMILES c1ccc(cc1)CC=Cc2ccc(c(c2)C(=O)NC(C)C)c3ccc(cc3)Cl

Canonical_SMILES CC(NC(=O)c1cc(/C=C/Cc2ccccc2)ccc1c1ccc(cc1)Cl)C

InChI 1/C25H24ClNO/c1-18(2)27-25(28)24-17-20(10-6-9-19-7-4-3-5-8-19)11-16-23(24)21-12-14-22(26)15-13-21/h3-8,10-18H,9H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H24ClNO/c1-18(2)27-25(28)24-17-20(10-6-9-19-7-4-3-5-8-19)11-16-23(24)21-12-14-22(26)15-13-21/h3-8,10-18H,9H2,1-2H3,(H,27,28)/b10-6+

AuxInfo 1/1/N:22,23,1,2,3,20,8,9,24,19,7,5,6,10,11,4,12,25,17,15,13,18,14,16,21,28,26,27/E:(1,2)(4,5)(7,8)(12,13)(14,15)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d3;d5;s6;;s5d6;s4s13;s7d12;s12d14;d8s9;s10d11;s15;w19;s16;;;s17s20;s22s23;s21s25;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7357,7.0117,0;1.7433,9.7592,0;.0083,9.7669,0;1.7314,6.0117,0;-.8675,1.5027,0;.8675,1.5027,0;1.7477,10.7644,0;.0127,10.772,0;-.0038,6.0143,0;.8736,9.2655,0;.8659,7.5156,0;.866,5.5104,0;-.0082,7.0194,0;0,2.0104,0;.8825,11.2759,0;.866,4.5104,0;0,4.0104,0;-.8735,7.5207,0;-2.1043,8.3885,0;-3.1069,6.6579,0;0,3.0104,0;-2.6056,7.5232,0;-1.7403,7.0219,0;-.8721,8.5207,0;.8869,12.2759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1694,7.2604,0;2.1748,9.5067,0;-.4254,9.5181,0;2.164,5.761,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1826,11.0112,0;-.4199,11.0227,0;-.4364,5.7636,0;1.299,4.2604,0;-.433,4.2604,0;-2.537,8.6391,0;-1.6717,8.1378,0;-1.8537,8.8211,0;-2.6742,6.4072,0;-3.5395,6.9085,0;-3.3575,6.2252,0;.5,3.0104,0;-.5,3.0104,0;-3.0382,7.7738,0;-1.741,6.5219,0;

Duplicates CHEMBL109698

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109698.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109698.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109698.sdf

Formula	C₂₅H₂₄ClNO
MW	389.92
InChIKey	JJUKAEPPXDAZNZ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
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	7.35
logP	6.792
PSA	29.1
MR	118.883
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.7518
PM7_Total_Energy_ev	-4143.00614
PM7_Electronic_Energy_ev	-34311.56472
PM7_Dipole_Debye	3.81821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	421.42
PM7_COSMO_Volue_cubic_ang	496.96
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	2.9331893012586754
OPENEYE_Name	2-(4-chlorophenyl)-~{N}-isopropyl-5-[(~{E})-3-phenylprop-1-enyl]benzamide
SMILES	c1ccc(cc1)CC=Cc2ccc(c(c2)C(=O)NC(C)C)c3ccc(cc3)Cl
Canonical_SMILES	CC(NC(=O)c1cc(/C=C/Cc2ccccc2)ccc1c1ccc(cc1)Cl)C
InChI	1/C25H24ClNO/c1-18(2)27-25(28)24-17-20(10-6-9-19-7-4-3-5-8-19)11-16-23(24)21-12-14-22(26)15-13-21/h3-8,10-18H,9H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H24ClNO/c1-18(2)27-25(28)24-17-20(10-6-9-19-7-4-3-5-8-19)11-16-23(24)21-12-14-22(26)15-13-21/h3-8,10-18H,9H2,1-2H3,(H,27,28)/b10-6+
AuxInfo	1/1/N:22,23,1,2,3,20,8,9,24,19,7,5,6,10,11,4,12,25,17,15,13,18,14,16,21,28,26,27/E:(1,2)(4,5)(7,8)(12,13)(14,15)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d3;d5;s6;;s5d6;s4s13;s7d12;s12d14;d8s9;s10d11;s15;w19;s16;;;s17s20;s22s23;s21s25;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7357,7.0117,0;1.7433,9.7592,0;.0083,9.7669,0;1.7314,6.0117,0;-.8675,1.5027,0;.8675,1.5027,0;1.7477,10.7644,0;.0127,10.772,0;-.0038,6.0143,0;.8736,9.2655,0;.8659,7.5156,0;.866,5.5104,0;-.0082,7.0194,0;0,2.0104,0;.8825,11.2759,0;.866,4.5104,0;0,4.0104,0;-.8735,7.5207,0;-2.1043,8.3885,0;-3.1069,6.6579,0;0,3.0104,0;-2.6056,7.5232,0;-1.7403,7.0219,0;-.8721,8.5207,0;.8869,12.2759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1694,7.2604,0;2.1748,9.5067,0;-.4254,9.5181,0;2.164,5.761,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1826,11.0112,0;-.4199,11.0227,0;-.4364,5.7636,0;1.299,4.2604,0;-.433,4.2604,0;-2.537,8.6391,0;-1.6717,8.1378,0;-1.8537,8.8211,0;-2.6742,6.4072,0;-3.5395,6.9085,0;-3.3575,6.2252,0;.5,3.0104,0;-.5,3.0104,0;-3.0382,7.7738,0;-1.741,6.5219,0;
Duplicates	CHEMBL109698
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109698.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109698.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109698.sdf