CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186234 (2528067)

Formula C₁₅H₁₁Cl₂NO

MW 292.16

InChIKey WZSXONGRHIREGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 5.0529

PSA 43.09

MR 80.6729

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.97703

PM7_Total_Energy_ev -3005.40215

PM7_Electronic_Energy_ev -18253.27468

PM7_Dipole_Debye 4.8367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 305.82

PM7_COSMO_Volue_cubic_ang 325.81

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 7.433

PM7_Global_Hardness_ev 3.7165

PM7_Global_Softness_ev 0.26907036189963673

PM7_Chemical_Potential_ev -4.9815

PM7_Electronigativity_ev 4.9815

PM7_Back_Donation_Energy_ev -0.929125

PM7_Electrophilicity_ev 3.3385365599354233

OPENEYE_Name (~{E})-1-(3-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one

SMILES c1cc(cc(c1)N)C(=O)C=Cc2ccc(c(c2)Cl)Cl

Canonical_SMILES Nc1cccc(c1)C(=O)/C=C/c1ccc(c(c1)Cl)Cl

InChI 1/C15H11Cl2NO/c16-13-6-4-10(8-14(13)17)5-7-15(19)11-2-1-3-12(18)9-11/h1-9H,18H2

InChI_3D 1S/C15H11Cl2NO/c16-13-6-4-10(8-14(13)17)5-7-15(19)11-2-1-3-12(18)9-11/h1-9H,18H2/b7-5+

AuxInfo 1/0/N:1,2,4,3,13,5,14,7,6,9,8,10,11,12,15,18,19,16,17/rA:30nCCCCCCCCCCCCCCCNOClClHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;s9;w13;s8s14;s10;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;/rC:-.8675,.4975,0;;3.4598,-3.0075,0;-.8675,1.5027,0;3.4627,-4.0076,0;.8675,1.5027,0;1.7247,-3.0076,0;.8675,.4975,0;2.5952,-2.505,0;0,2.0104,0;2.5922,-4.5102,0;1.7187,-4.0127,0;2.5966,-1.505,0;1.7313,-1.0038,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;2.5951,-5.5102,0;.8527,-4.5127,0;-1.3001,.2469,0;0,-.5,0;3.8928,-2.7575,0;-1.3012,1.7514,0;3.8961,-4.2569,0;1.3012,1.7514,0;1.2924,-2.7563,0;3.03,-1.2556,0;1.298,-1.2531,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates CHEMBL5186234

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186234.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186234.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186234.sdf

Formula	C₁₅H₁₁Cl₂NO
MW	292.16
InChIKey	WZSXONGRHIREGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	5.0529
PSA	43.09
MR	80.6729
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.97703
PM7_Total_Energy_ev	-3005.40215
PM7_Electronic_Energy_ev	-18253.27468
PM7_Dipole_Debye	4.8367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	305.82
PM7_COSMO_Volue_cubic_ang	325.81
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	7.433
PM7_Global_Hardness_ev	3.7165
PM7_Global_Softness_ev	0.26907036189963673
PM7_Chemical_Potential_ev	-4.9815
PM7_Electronigativity_ev	4.9815
PM7_Back_Donation_Energy_ev	-0.929125
PM7_Electrophilicity_ev	3.3385365599354233
OPENEYE_Name	(~{E})-1-(3-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILES	c1cc(cc(c1)N)C(=O)C=Cc2ccc(c(c2)Cl)Cl
Canonical_SMILES	Nc1cccc(c1)C(=O)/C=C/c1ccc(c(c1)Cl)Cl
InChI	1/C15H11Cl2NO/c16-13-6-4-10(8-14(13)17)5-7-15(19)11-2-1-3-12(18)9-11/h1-9H,18H2
InChI_3D	1S/C15H11Cl2NO/c16-13-6-4-10(8-14(13)17)5-7-15(19)11-2-1-3-12(18)9-11/h1-9H,18H2/b7-5+
AuxInfo	1/0/N:1,2,4,3,13,5,14,7,6,9,8,10,11,12,15,18,19,16,17/rA:30nCCCCCCCCCCCCCCCNOClClHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;s9;w13;s8s14;s10;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;/rC:-.8675,.4975,0;;3.4598,-3.0075,0;-.8675,1.5027,0;3.4627,-4.0076,0;.8675,1.5027,0;1.7247,-3.0076,0;.8675,.4975,0;2.5952,-2.505,0;0,2.0104,0;2.5922,-4.5102,0;1.7187,-4.0127,0;2.5966,-1.505,0;1.7313,-1.0038,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;2.5951,-5.5102,0;.8527,-4.5127,0;-1.3001,.2469,0;0,-.5,0;3.8928,-2.7575,0;-1.3012,1.7514,0;3.8961,-4.2569,0;1.3012,1.7514,0;1.2924,-2.7563,0;3.03,-1.2556,0;1.298,-1.2531,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	CHEMBL5186234
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186234.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186234.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186234.sdf