CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185946 (2527768)

Formula C₁₇H₁₉NO₂

MW 269.34

InChIKey OARMDCLASXHDJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.8003

PSA 42.23

MR 80.5677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.69652

PM7_Total_Energy_ev -3120.20422

PM7_Electronic_Energy_ev -22400.08586

PM7_Dipole_Debye 4.21611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 301.03

PM7_COSMO_Volue_cubic_ang 333.57

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.678

PM7_Global_Hardness_ev 4.339

PM7_Global_Softness_ev 0.23046784973496198

PM7_Chemical_Potential_ev -4.713

PM7_Electronigativity_ev 4.713

PM7_Back_Donation_Energy_ev -1.08475

PM7_Electrophilicity_ev 2.5596184604747636

OPENEYE_Name 6-cyclohexyl-1-hydroxy-4-phenyl-pyridin-2-one

SMILES c1ccc(cc1)c2cc(=O)n(c(c2)C3CCCCC3)O

Canonical_SMILES On1c(=O)cc(cc1C1CCCCC1)c1ccccc1

InChI 1/C17H19NO2/c19-17-12-15(13-7-3-1-4-8-13)11-16(18(17)20)14-9-5-2-6-10-14/h1,3-4,7-8,11-12,14,20H,2,5-6,9-10H2

InChI_3D 1S/C17H19NO2/c19-17-12-15(13-7-3-1-4-8-13)11-16(18(17)20)14-9-5-2-6-10-14/h1,3-4,7-8,11-12,14,20H,2,5-6,9-10H2

AuxInfo 1/0/N:1,12,2,3,13,14,4,5,15,16,8,7,6,17,9,10,11,18,19,20/E:(3,4)(5,6)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6d7s8;d8;s7;;s12;s12;s13;s14;s10s15s16;s10s11;d11;s18;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-1,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;4.3637,2.0144,0;3.7194,1.2496,0;4.0291,2.9568,0;2.7303,1.429,0;3.04,3.1362,0;2.3856,2.3732,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;1.3001,.2469,0;4.7982,2.2618,0;4.6836,1.6301,0;4.1517,.9983,0;3.5465,.7805,0;4.032,3.4568,0;4.5221,3.0402,0;2.7289,.929,0;2.2378,1.3427,0;2.6092,3.39,0;3.2142,3.6048,0;2.0669,2.7585,0;-.433,3.2604,0;

Duplicates CHEMBL5185946

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185946.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185946.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185946.sdf

Formula	C₁₇H₁₉NO₂
MW	269.34
InChIKey	OARMDCLASXHDJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.8003
PSA	42.23
MR	80.5677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.69652
PM7_Total_Energy_ev	-3120.20422
PM7_Electronic_Energy_ev	-22400.08586
PM7_Dipole_Debye	4.21611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	301.03
PM7_COSMO_Volue_cubic_ang	333.57
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.678
PM7_Global_Hardness_ev	4.339
PM7_Global_Softness_ev	0.23046784973496198
PM7_Chemical_Potential_ev	-4.713
PM7_Electronigativity_ev	4.713
PM7_Back_Donation_Energy_ev	-1.08475
PM7_Electrophilicity_ev	2.5596184604747636
OPENEYE_Name	6-cyclohexyl-1-hydroxy-4-phenyl-pyridin-2-one
SMILES	c1ccc(cc1)c2cc(=O)n(c(c2)C3CCCCC3)O
Canonical_SMILES	On1c(=O)cc(cc1C1CCCCC1)c1ccccc1
InChI	1/C17H19NO2/c19-17-12-15(13-7-3-1-4-8-13)11-16(18(17)20)14-9-5-2-6-10-14/h1,3-4,7-8,11-12,14,20H,2,5-6,9-10H2
InChI_3D	1S/C17H19NO2/c19-17-12-15(13-7-3-1-4-8-13)11-16(18(17)20)14-9-5-2-6-10-14/h1,3-4,7-8,11-12,14,20H,2,5-6,9-10H2
AuxInfo	1/0/N:1,12,2,3,13,14,4,5,15,16,8,7,6,17,9,10,11,18,19,20/E:(3,4)(5,6)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6d7s8;d8;s7;;s12;s12;s13;s14;s10s15s16;s10s11;d11;s18;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-1,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;4.3637,2.0144,0;3.7194,1.2496,0;4.0291,2.9568,0;2.7303,1.429,0;3.04,3.1362,0;2.3856,2.3732,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;1.3001,.2469,0;4.7982,2.2618,0;4.6836,1.6301,0;4.1517,.9983,0;3.5465,.7805,0;4.032,3.4568,0;4.5221,3.0402,0;2.7289,.929,0;2.2378,1.3427,0;2.6092,3.39,0;3.2142,3.6048,0;2.0669,2.7585,0;-.433,3.2604,0;
Duplicates	CHEMBL5185946
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185946.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185946.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185946.sdf