CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185438 (2527225)

Formula C₁₉H₁₉Cl₂NO

MW 348.27

InChIKey SVTUHLGFKFJWQM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

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 5.76

logP 5.9789

PSA 29.1

MR 97.1827

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.28449

PM7_Total_Energy_ev -3605.54726

PM7_Electronic_Energy_ev -28692.1205

PM7_Dipole_Debye 5.69494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.06

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 333.63

PM7_COSMO_Volue_cubic_ang 404.86

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 8.06

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -4.408

PM7_Electronigativity_ev 4.408

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 2.660249726177437

OPENEYE_Name (2~{S})-2-[(~{R})-anilino-(2,6-dichlorophenyl)methyl]cyclohexanone

SMILES c1ccc(cc1)NC(c2c(cccc2Cl)Cl)C3C(=O)CCCC3

Canonical_SMILES O=C1CCCC[C@H]1[C@H](c1c(Cl)cccc1Cl)Nc1ccccc1

InChI 1/C19H19Cl2NO/c20-15-10-6-11-16(21)18(15)19(14-9-4-5-12-17(14)23)22-13-7-2-1-3-8-13/h1-3,6-8,10-11,14,19,22H,4-5,9,12H2

InChI_3D 1S/C19H19Cl2NO/c20-15-10-6-11-16(21)18(15)19(14-9-4-5-12-17(14)23)22-13-7-2-1-3-8-13/h1-3,6-8,10-11,14,19,22H,4-5,9,12H2/t14-,19-/m1/s1

AuxInfo 1/0/N:1,2,3,16,15,4,5,6,17,7,8,14,10,18,11,12,13,9,19,22,23,20,21/E:(2,3)(7,8)(10,11)(15,16)(20,21)/rA:42cCCCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;s14;s15;s16;s13s17;s9s18;s10s19;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;1.0038,6.7669,0;-.8675,1.5027,0;.8675,1.5027,0;.0038,6.7611,0;1.509,5.8979,0;.009,5.0259,0;0,2.0104,0;-.4962,5.895,0;1.0141,5.023,0;-2.7235,3.4402,0;-3.715,3.2754,0;-4.3581,4.048,0;-4.0097,4.9853,0;-3.0247,5.158,0;-2.3816,4.3854,0;-.866,3.5104,0;0,3.0104,0;-2.0837,2.6716,0;-1.4962,5.8935,0;1.5167,4.1584,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.2519,7.201,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.2475,7.1933,0;2.009,5.9008,0;-4.1495,3.028,0;-3.5477,2.8042,0;-4.7897,4.3005,0;-4.6814,3.6665,0;-4.0082,5.4853,0;-4.5017,5.0746,0;-2.5909,5.4067,0;-3.1947,5.6282,0;-2.0594,4.7678,0;-1.116,3.0774,0;.433,3.2604,0;

Duplicates CHEMBL5185438;CHEMBL5205329

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185438.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185438.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185438.sdf

Formula	C₁₉H₁₉Cl₂NO
MW	348.27
InChIKey	SVTUHLGFKFJWQM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
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	5.76
logP	5.9789
PSA	29.1
MR	97.1827
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.28449
PM7_Total_Energy_ev	-3605.54726
PM7_Electronic_Energy_ev	-28692.1205
PM7_Dipole_Debye	5.69494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.06
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	333.63
PM7_COSMO_Volue_cubic_ang	404.86
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	8.06
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-4.408
PM7_Electronigativity_ev	4.408
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	2.660249726177437
OPENEYE_Name	(2~{S})-2-[(~{R})-anilino-(2,6-dichlorophenyl)methyl]cyclohexanone
SMILES	c1ccc(cc1)NC(c2c(cccc2Cl)Cl)C3C(=O)CCCC3
Canonical_SMILES	O=C1CCCC[C@H]1[C@H](c1c(Cl)cccc1Cl)Nc1ccccc1
InChI	1/C19H19Cl2NO/c20-15-10-6-11-16(21)18(15)19(14-9-4-5-12-17(14)23)22-13-7-2-1-3-8-13/h1-3,6-8,10-11,14,19,22H,4-5,9,12H2
InChI_3D	1S/C19H19Cl2NO/c20-15-10-6-11-16(21)18(15)19(14-9-4-5-12-17(14)23)22-13-7-2-1-3-8-13/h1-3,6-8,10-11,14,19,22H,4-5,9,12H2/t14-,19-/m1/s1
AuxInfo	1/0/N:1,2,3,16,15,4,5,6,17,7,8,14,10,18,11,12,13,9,19,22,23,20,21/E:(2,3)(7,8)(10,11)(15,16)(20,21)/rA:42cCCCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;s14;s15;s16;s13s17;s9s18;s10s19;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;1.0038,6.7669,0;-.8675,1.5027,0;.8675,1.5027,0;.0038,6.7611,0;1.509,5.8979,0;.009,5.0259,0;0,2.0104,0;-.4962,5.895,0;1.0141,5.023,0;-2.7235,3.4402,0;-3.715,3.2754,0;-4.3581,4.048,0;-4.0097,4.9853,0;-3.0247,5.158,0;-2.3816,4.3854,0;-.866,3.5104,0;0,3.0104,0;-2.0837,2.6716,0;-1.4962,5.8935,0;1.5167,4.1584,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.2519,7.201,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.2475,7.1933,0;2.009,5.9008,0;-4.1495,3.028,0;-3.5477,2.8042,0;-4.7897,4.3005,0;-4.6814,3.6665,0;-4.0082,5.4853,0;-4.5017,5.0746,0;-2.5909,5.4067,0;-3.1947,5.6282,0;-2.0594,4.7678,0;-1.116,3.0774,0;.433,3.2604,0;
Duplicates	CHEMBL5185438;CHEMBL5205329
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185438.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185438.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185438.sdf