CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197452 (2540324)

Formula C₁₈H₁₆ClNO₃

MW 329.78

InChIKey WOCIUCKQELNRGS-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.5562

PSA 66.4

MR 90.0315

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.0451

PM7_Total_Energy_ev -3765.74437

PM7_Electronic_Energy_ev -26383.64934

PM7_Dipole_Debye 4.82448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 348.11

PM7_COSMO_Volue_cubic_ang 389.24

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 2.9693341914676927

OPENEYE_Name (2~{S})-3-(4-chlorophenyl)-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoic acid

SMILES c1ccc(cc1)C=CC(=O)NC(C(=O)O)Cc2ccc(cc2)Cl

Canonical_SMILES O=C(N[C@H](C(=O)O)Cc1ccc(cc1)Cl)/C=C/c1ccccc1

InChI 1/C18H16ClNO3/c19-15-9-6-14(7-10-15)12-16(18(22)23)20-17(21)11-8-13-4-2-1-3-5-13/h1-11,16H,12H2,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C18H16ClNO3/c19-15-9-6-14(7-10-15)12-16(18(22)23)20-17(21)11-8-13-4-2-1-3-5-13/h1-11,16H,12H2,(H,20,21)(H,22,23)/b11-8+/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,13,8,9,14,17,10,11,12,18,15,16,23,19,20,21,22/E:(2,3)(4,5)(6,7)(9,10)(22,23)/F:1,2,3,4,5,6,7,13,8,9,14,17,10,11,12,18,15,16,23,19,20,22,21/E:(2,3)(4,5)(6,7)(9,10)/rA:39cCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s14;;s11;s16s17;s15s18;d15;d16;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,8.5079,0;-.8646,8.5079,0;-2.5996,9.5131,0;-.8646,9.5131,0;0,2.0104,0;-1.7321,8.0104,0;-1.7321,10.0208,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-2.7321,6.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;-1.7321,5.0104,0;0,5.0104,0;-3.2321,6.8764,0;-3.2321,5.1444,0;-1.7321,11.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,8.2573,0;-.4319,8.2573,0;-3.0333,9.7618,0;-.4308,9.7618,0;.433,3.2604,0;-1.299,3.2604,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-1.2321,6.0104,0;-2.1651,4.7604,0;-3.7321,5.1444,0;

Duplicates CHEMBL5197452

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197452.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197452.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197452.sdf

Formula	C₁₈H₁₆ClNO₃
MW	329.78
InChIKey	WOCIUCKQELNRGS-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.5562
PSA	66.4
MR	90.0315
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.0451
PM7_Total_Energy_ev	-3765.74437
PM7_Electronic_Energy_ev	-26383.64934
PM7_Dipole_Debye	4.82448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	348.11
PM7_COSMO_Volue_cubic_ang	389.24
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	2.9693341914676927
OPENEYE_Name	(2~{S})-3-(4-chlorophenyl)-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoic acid
SMILES	c1ccc(cc1)C=CC(=O)NC(C(=O)O)Cc2ccc(cc2)Cl
Canonical_SMILES	O=C(N[C@H](C(=O)O)Cc1ccc(cc1)Cl)/C=C/c1ccccc1
InChI	1/C18H16ClNO3/c19-15-9-6-14(7-10-15)12-16(18(22)23)20-17(21)11-8-13-4-2-1-3-5-13/h1-11,16H,12H2,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C18H16ClNO3/c19-15-9-6-14(7-10-15)12-16(18(22)23)20-17(21)11-8-13-4-2-1-3-5-13/h1-11,16H,12H2,(H,20,21)(H,22,23)/b11-8+/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,13,8,9,14,17,10,11,12,18,15,16,23,19,20,21,22/E:(2,3)(4,5)(6,7)(9,10)(22,23)/F:1,2,3,4,5,6,7,13,8,9,14,17,10,11,12,18,15,16,23,19,20,22,21/E:(2,3)(4,5)(6,7)(9,10)/rA:39cCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s14;;s11;s16s17;s15s18;d15;d16;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,8.5079,0;-.8646,8.5079,0;-2.5996,9.5131,0;-.8646,9.5131,0;0,2.0104,0;-1.7321,8.0104,0;-1.7321,10.0208,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-2.7321,6.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;-1.7321,5.0104,0;0,5.0104,0;-3.2321,6.8764,0;-3.2321,5.1444,0;-1.7321,11.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,8.2573,0;-.4319,8.2573,0;-3.0333,9.7618,0;-.4308,9.7618,0;.433,3.2604,0;-1.299,3.2604,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-1.2321,6.0104,0;-2.1651,4.7604,0;-3.7321,5.1444,0;
Duplicates	CHEMBL5197452
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197452.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197452.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197452.sdf