CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192238 (2534613)

Formula C₁₇H₁₅Cl₂NO

MW 320.22

InChIKey FRZCUSFLCRMGRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

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 5.48

logP 5.3943

PSA 29.1

MR 90.3812

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.91458

PM7_Total_Energy_ev -3305.18549

PM7_Electronic_Energy_ev -21435.94488

PM7_Dipole_Debye 7.44904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 344.7

PM7_COSMO_Volue_cubic_ang 369.31

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.365

PM7_Global_Hardness_ev 3.6825

PM7_Global_Softness_ev 0.27155465037338766

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -0.920625

PM7_Electrophilicity_ev 3.143317345553293

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

SMILES c1cc(ccc1C(=O)C=Cc2ccc(c(c2)Cl)Cl)NCC

Canonical_SMILES CCNc1ccc(cc1)C(=O)/C=C/c1ccc(c(c1)Cl)Cl

InChI 1/C17H15Cl2NO/c1-2-20-14-7-5-13(6-8-14)17(21)10-4-12-3-9-15(18)16(19)11-12/h3-11,20H,2H2,1H3

InChI_3D 1S/C17H15Cl2NO/c1-2-20-14-7-5-13(6-8-14)17(21)10-4-12-3-9-15(18)16(19)11-12/h3-11,20H,2H2,1H3/b10-4+

AuxInfo 1/0/N:16,17,3,13,1,2,4,5,6,14,7,9,8,10,11,12,15,20,21,18,19/E:(5,6)(7,8)/rA:36nCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s9;w13;s8s14;;s16;s10s17;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7335,-4,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5974,-4.5038,0;-2.6033,-2.4987,0;;-1.7321,-3,0;0,2.0104,0;-3.4686,-4.0025,0;-3.476,-2.9974,0;-.866,-2.5,0;-.866,-1.5,0;0,-1,0;-1.7321,4.0104,0;-.866,3.5104,0;0,3.0104,0;.866,-1.5,0;-4.3324,-4.5063,0;-4.3428,-2.4986,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-4.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5959,-5.0038,0;-2.6026,-1.9987,0;-.433,-2.75,0;-1.299,-1.25,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;.433,3.2604,0;

Duplicates CHEMBL5192238

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192238.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192238.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192238.sdf

Formula	C₁₇H₁₅Cl₂NO
MW	320.22
InChIKey	FRZCUSFLCRMGRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
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	5.48
logP	5.3943
PSA	29.1
MR	90.3812
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.91458
PM7_Total_Energy_ev	-3305.18549
PM7_Electronic_Energy_ev	-21435.94488
PM7_Dipole_Debye	7.44904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	344.7
PM7_COSMO_Volue_cubic_ang	369.31
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.365
PM7_Global_Hardness_ev	3.6825
PM7_Global_Softness_ev	0.27155465037338766
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-0.920625
PM7_Electrophilicity_ev	3.143317345553293
OPENEYE_Name	(~{E})-3-(3,4-dichlorophenyl)-1-[4-(ethylamino)phenyl]prop-2-en-1-one
SMILES	c1cc(ccc1C(=O)C=Cc2ccc(c(c2)Cl)Cl)NCC
Canonical_SMILES	CCNc1ccc(cc1)C(=O)/C=C/c1ccc(c(c1)Cl)Cl
InChI	1/C17H15Cl2NO/c1-2-20-14-7-5-13(6-8-14)17(21)10-4-12-3-9-15(18)16(19)11-12/h3-11,20H,2H2,1H3
InChI_3D	1S/C17H15Cl2NO/c1-2-20-14-7-5-13(6-8-14)17(21)10-4-12-3-9-15(18)16(19)11-12/h3-11,20H,2H2,1H3/b10-4+
AuxInfo	1/0/N:16,17,3,13,1,2,4,5,6,14,7,9,8,10,11,12,15,20,21,18,19/E:(5,6)(7,8)/rA:36nCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s9;w13;s8s14;;s16;s10s17;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7335,-4,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5974,-4.5038,0;-2.6033,-2.4987,0;;-1.7321,-3,0;0,2.0104,0;-3.4686,-4.0025,0;-3.476,-2.9974,0;-.866,-2.5,0;-.866,-1.5,0;0,-1,0;-1.7321,4.0104,0;-.866,3.5104,0;0,3.0104,0;.866,-1.5,0;-4.3324,-4.5063,0;-4.3428,-2.4986,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-4.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5959,-5.0038,0;-2.6026,-1.9987,0;-.433,-2.75,0;-1.299,-1.25,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;.433,3.2604,0;
Duplicates	CHEMBL5192238
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192238.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192238.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192238.sdf