CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186523 (2528376)

Formula C₁₉H₂₃NO₂

MW 297.4

InChIKey GTZHRTFZMHNUTL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

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 4.17

logP 4.1838

PSA 42.23

MR 90.3407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.79482

PM7_Total_Energy_ev -3420.37212

PM7_Electronic_Energy_ev -25987.61373

PM7_Dipole_Debye 4.22164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 337.22

PM7_COSMO_Volue_cubic_ang 380.07

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.692

PM7_Global_Hardness_ev 4.346

PM7_Global_Softness_ev 0.2300966405890474

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.0865

PM7_Electrophilicity_ev 2.5090773124712378

OPENEYE_Name 6-(cyclohexylmethyl)-1-hydroxy-4-(p-tolyl)pyridin-2-one

SMILES c1cc(ccc1c2cc(=O)n(c(c2)CC3CCCCC3)O)C

Canonical_SMILES Cc1ccc(cc1)c1cc(CC2CCCCC2)n(c(=O)c1)O

InChI 1/C19H23NO2/c1-14-7-9-16(10-8-14)17-12-18(20(22)19(21)13-17)11-15-5-3-2-4-6-15/h7-10,12-13,15,22H,2-6,11H2,1H3

InChI_3D 1S/C19H23NO2/c1-14-7-9-16(10-8-14)17-12-18(20(22)19(21)13-17)11-15-5-3-2-4-6-15/h7-10,12-13,15,22H,2-6,11H2,1H3

AuxInfo 1/0/N:18,12,13,14,15,16,3,4,1,2,19,8,7,6,17,5,9,10,11,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5d7s8;d8;s7;;s12;s12;s13;s14;s15s16;s6;s10s17;s10s11;d11;s20;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s22;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;0,-1,0;0,-3.0104,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;5.2312,2.5118,0;4.5869,1.7471,0;4.8966,3.4542,0;3.5978,1.9265,0;3.9075,3.6336,0;3.2531,2.8707,0;0,-4.0104,0;1.735,2.0001,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;1.3001,.2469,0;5.6657,2.7593,0;5.5511,2.1275,0;5.0191,1.4958,0;4.414,1.2779,0;4.8995,3.9542,0;5.3895,3.5376,0;3.5963,1.4265,0;3.1053,1.8401,0;3.4767,3.8874,0;4.0817,4.1023,0;2.9344,3.2559,0;.5,-4.0104,0;-.5,-4.0104,0;0,-4.5104,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;

Duplicates CHEMBL5186523

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186523.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186523.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186523.sdf

Formula	C₁₉H₂₃NO₂
MW	297.4
InChIKey	GTZHRTFZMHNUTL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
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	4.17
logP	4.1838
PSA	42.23
MR	90.3407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.79482
PM7_Total_Energy_ev	-3420.37212
PM7_Electronic_Energy_ev	-25987.61373
PM7_Dipole_Debye	4.22164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	337.22
PM7_COSMO_Volue_cubic_ang	380.07
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.692
PM7_Global_Hardness_ev	4.346
PM7_Global_Softness_ev	0.2300966405890474
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.0865
PM7_Electrophilicity_ev	2.5090773124712378
OPENEYE_Name	6-(cyclohexylmethyl)-1-hydroxy-4-(p-tolyl)pyridin-2-one
SMILES	c1cc(ccc1c2cc(=O)n(c(c2)CC3CCCCC3)O)C
Canonical_SMILES	Cc1ccc(cc1)c1cc(CC2CCCCC2)n(c(=O)c1)O
InChI	1/C19H23NO2/c1-14-7-9-16(10-8-14)17-12-18(20(22)19(21)13-17)11-15-5-3-2-4-6-15/h7-10,12-13,15,22H,2-6,11H2,1H3
InChI_3D	1S/C19H23NO2/c1-14-7-9-16(10-8-14)17-12-18(20(22)19(21)13-17)11-15-5-3-2-4-6-15/h7-10,12-13,15,22H,2-6,11H2,1H3
AuxInfo	1/0/N:18,12,13,14,15,16,3,4,1,2,19,8,7,6,17,5,9,10,11,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5d7s8;d8;s7;;s12;s12;s13;s14;s15s16;s6;s10s17;s10s11;d11;s20;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s22;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;0,-1,0;0,-3.0104,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;5.2312,2.5118,0;4.5869,1.7471,0;4.8966,3.4542,0;3.5978,1.9265,0;3.9075,3.6336,0;3.2531,2.8707,0;0,-4.0104,0;1.735,2.0001,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;1.3001,.2469,0;5.6657,2.7593,0;5.5511,2.1275,0;5.0191,1.4958,0;4.414,1.2779,0;4.8995,3.9542,0;5.3895,3.5376,0;3.5963,1.4265,0;3.1053,1.8401,0;3.4767,3.8874,0;4.0817,4.1023,0;2.9344,3.2559,0;.5,-4.0104,0;-.5,-4.0104,0;0,-4.5104,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;
Duplicates	CHEMBL5186523
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186523.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186523.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186523.sdf