CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08172 (7742)

Formula C₁₈H₁₅ClN₂O₃

MW 342.78

InChIKey YUDQXOMZBLEWBH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.38268

PSA 82.35

MR 92.9605

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.86343

PM7_Total_Energy_ev -3937.79864

PM7_Electronic_Energy_ev -27847.28052

PM7_Dipole_Debye 3.64772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 351.2

PM7_COSMO_Volue_cubic_ang 393.72

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 3.0333450312079306

OPENEYE_Name (~{Z})-~{N}-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxy-but-2-enamide

SMILES C(#N)C(=C(C)O)C(=O)Nc1ccc(cc1Cl)c2ccccc2OC

Canonical_SMILES N#C/C(=C(/O)C)/C(=O)Nc1ccc(cc1Cl)c1ccccc1OC

InChI 1/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/f/h21H

InChI_3D 1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11-

AuxInfo 1/1/N:17,18,2,3,4,7,5,6,8,1,15,9,10,14,13,11,12,16,24,19,20,22,21,23/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;;s5d8;d4s9;s6;d7s10;s8d11;s1;w14;s14;s15;;t1;s11s16;d16;s15;s12s18;s13;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s20;s22;/rC:6.0834,4.4786,0;;-.8675,.4975,0;.8675,.4975,0;2.6003,1.4988,0;3.47,1.9925,0;-.8675,1.5027,0;1.7394,3.0053,0;1.735,2.0001,0;.8675,1.5027,0;3.4744,2.9977,0;0,2.0104,0;2.6091,3.5092,0;6.0761,3.4786,0;6.9384,2.9722,0;5.2064,2.985,0;6.9311,1.9723,0;-.866,3.5104,0;6.0908,5.4785,0;4.3441,3.4913,0;5.1991,1.985,0;7.8081,3.4658,0;0,3.0104,0;2.6135,4.5092,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.5981,.9988,0;3.9015,1.74,0;-1.3012,1.7514,0;1.3068,3.256,0;6.4311,1.9759,0;7.431,1.9686,0;6.9274,1.4723,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.3478,3.9913,0;7.8118,3.9658,0;

Duplicates DB08172

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08172.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08172.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08172.sdf

Formula	C₁₈H₁₅ClN₂O₃
MW	342.78
InChIKey	YUDQXOMZBLEWBH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.38268
PSA	82.35
MR	92.9605
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.86343
PM7_Total_Energy_ev	-3937.79864
PM7_Electronic_Energy_ev	-27847.28052
PM7_Dipole_Debye	3.64772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	351.2
PM7_COSMO_Volue_cubic_ang	393.72
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	3.0333450312079306
OPENEYE_Name	(~{Z})-~{N}-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxy-but-2-enamide
SMILES	C(#N)C(=C(C)O)C(=O)Nc1ccc(cc1Cl)c2ccccc2OC
Canonical_SMILES	N#C/C(=C(/O)C)/C(=O)Nc1ccc(cc1Cl)c1ccccc1OC
InChI	1/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/f/h21H
InChI_3D	1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11-
AuxInfo	1/1/N:17,18,2,3,4,7,5,6,8,1,15,9,10,14,13,11,12,16,24,19,20,22,21,23/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;;s5d8;d4s9;s6;d7s10;s8d11;s1;w14;s14;s15;;t1;s11s16;d16;s15;s12s18;s13;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s20;s22;/rC:6.0834,4.4786,0;;-.8675,.4975,0;.8675,.4975,0;2.6003,1.4988,0;3.47,1.9925,0;-.8675,1.5027,0;1.7394,3.0053,0;1.735,2.0001,0;.8675,1.5027,0;3.4744,2.9977,0;0,2.0104,0;2.6091,3.5092,0;6.0761,3.4786,0;6.9384,2.9722,0;5.2064,2.985,0;6.9311,1.9723,0;-.866,3.5104,0;6.0908,5.4785,0;4.3441,3.4913,0;5.1991,1.985,0;7.8081,3.4658,0;0,3.0104,0;2.6135,4.5092,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.5981,.9988,0;3.9015,1.74,0;-1.3012,1.7514,0;1.3068,3.256,0;6.4311,1.9759,0;7.431,1.9686,0;6.9274,1.4723,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.3478,3.9913,0;7.8118,3.9658,0;
Duplicates	DB08172
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08172.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08172.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08172.sdf