CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195586 (2538323)

Formula C₂₂H₁₄Cl₂N₂O₂

MW 409.27

InChIKey ZCZIWVCUAUDMHH-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.21

logP 6.8473

PSA 55.13

MR 113.379

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.49004

PM7_Total_Energy_ev -4385.84193

PM7_Electronic_Energy_ev -31449.43637

PM7_Dipole_Debye 3.79925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 410.04

PM7_COSMO_Volue_cubic_ang 446.53

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 7.557

PM7_Global_Hardness_ev 3.7785

PM7_Global_Softness_ev 0.2646552864893476

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -0.944625

PM7_Electrophilicity_ev 3.3167979687706763

OPENEYE_Name (~{E})-1-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one

SMILES c1ccc2c(c1)nc(o2)Nc3ccc(cc3)C(=O)C=Cc4ccc(cc4Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)/C=C/C(=O)c1ccc(cc1)Nc1nc2c(o1)cccc2

InChI 1/C22H14Cl2N2O2/c23-16-9-5-14(18(24)13-16)8-12-20(27)15-6-10-17(11-7-15)25-22-26-19-3-1-2-4-21(19)28-22/h1-13H,(H,25,26)/f/h25H

InChI_3D 1S/C22H14Cl2N2O2/c23-16-9-5-14(18(24)13-16)8-12-20(27)15-6-10-17(11-7-15)25-22-26-19-3-1-2-4-21(19)28-22/h1-13H,(H,25,26)/b12-8+

AuxInfo 1/1/N:1,2,6,9,5,3,4,20,10,7,8,21,11,13,12,17,15,18,14,22,16,19,27,28,24,23,25,26/E:(6,7)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5;d6;s7d8;d9s14;s10d11;s11d13;;s13;w20;s12s21;s14d19;s15s19;d22;s16s19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s24;/rC:;0,1.0058,0;4.7911,-2.1076,0;6.2936,-1.24,0;4.7862,-5.5658,0;.868,-.4978,0;4.2885,-1.2371,0;5.791,-.3695,0;.868,1.5138,0;4.2861,-6.4319,0;5.7863,-7.3037,0;5.7912,-2.1046,0;5.7914,-5.5687,0;1.736,-.0012,0;4.7858,-.3636,0;1.736,1.0058,0;4.7811,-7.3008,0;6.2965,-6.4377,0;3.2858,.5023,0;6.2913,-4.7027,0;5.7913,-3.8367,0;6.2912,-2.9706,0;2.6938,-.3125,0;4.2858,.5024,0;7.2912,-2.9706,0;2.6938,1.3169,0;4.2774,-8.1647,0;7.2965,-6.4406,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5418,-2.541,0;6.7936,-1.2407,0;4.5368,-5.1325,0;.8677,-.9978,0;3.7885,-1.2386,0;6.0422,.0628,0;.868,2.0138,0;3.7861,-6.4304,0;6.0338,-7.7382,0;6.7913,-4.7027,0;5.2913,-3.8367,0;4.5358,.9354,0;

Duplicates CHEMBL5195586

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195586.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195586.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195586.sdf

Formula	C₂₂H₁₄Cl₂N₂O₂
MW	409.27
InChIKey	ZCZIWVCUAUDMHH-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.21
logP	6.8473
PSA	55.13
MR	113.379
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.49004
PM7_Total_Energy_ev	-4385.84193
PM7_Electronic_Energy_ev	-31449.43637
PM7_Dipole_Debye	3.79925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	410.04
PM7_COSMO_Volue_cubic_ang	446.53
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	7.557
PM7_Global_Hardness_ev	3.7785
PM7_Global_Softness_ev	0.2646552864893476
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-0.944625
PM7_Electrophilicity_ev	3.3167979687706763
OPENEYE_Name	(~{E})-1-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one
SMILES	c1ccc2c(c1)nc(o2)Nc3ccc(cc3)C(=O)C=Cc4ccc(cc4Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)/C=C/C(=O)c1ccc(cc1)Nc1nc2c(o1)cccc2
InChI	1/C22H14Cl2N2O2/c23-16-9-5-14(18(24)13-16)8-12-20(27)15-6-10-17(11-7-15)25-22-26-19-3-1-2-4-21(19)28-22/h1-13H,(H,25,26)/f/h25H
InChI_3D	1S/C22H14Cl2N2O2/c23-16-9-5-14(18(24)13-16)8-12-20(27)15-6-10-17(11-7-15)25-22-26-19-3-1-2-4-21(19)28-22/h1-13H,(H,25,26)/b12-8+
AuxInfo	1/1/N:1,2,6,9,5,3,4,20,10,7,8,21,11,13,12,17,15,18,14,22,16,19,27,28,24,23,25,26/E:(6,7)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5;d6;s7d8;d9s14;s10d11;s11d13;;s13;w20;s12s21;s14d19;s15s19;d22;s16s19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s24;/rC:;0,1.0058,0;4.7911,-2.1076,0;6.2936,-1.24,0;4.7862,-5.5658,0;.868,-.4978,0;4.2885,-1.2371,0;5.791,-.3695,0;.868,1.5138,0;4.2861,-6.4319,0;5.7863,-7.3037,0;5.7912,-2.1046,0;5.7914,-5.5687,0;1.736,-.0012,0;4.7858,-.3636,0;1.736,1.0058,0;4.7811,-7.3008,0;6.2965,-6.4377,0;3.2858,.5023,0;6.2913,-4.7027,0;5.7913,-3.8367,0;6.2912,-2.9706,0;2.6938,-.3125,0;4.2858,.5024,0;7.2912,-2.9706,0;2.6938,1.3169,0;4.2774,-8.1647,0;7.2965,-6.4406,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5418,-2.541,0;6.7936,-1.2407,0;4.5368,-5.1325,0;.8677,-.9978,0;3.7885,-1.2386,0;6.0422,.0628,0;.868,2.0138,0;3.7861,-6.4304,0;6.0338,-7.7382,0;6.7913,-4.7027,0;5.2913,-3.8367,0;4.5358,.9354,0;
Duplicates	CHEMBL5195586
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195586.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195586.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195586.sdf