CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199084 (2542028)

Formula C₁₈H₂₁NO₂

MW 283.37

InChIKey ZOVWMWJQIRLHAA-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

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 3.87

logP 3.8754

PSA 42.23

MR 85.3747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.12503

PM7_Total_Energy_ev -3270.21797

PM7_Electronic_Energy_ev -24221.39395

PM7_Dipole_Debye 4.04645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 318.17

PM7_COSMO_Volue_cubic_ang 361.89

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 8.677

PM7_Global_Hardness_ev 4.3385

PM7_Global_Softness_ev 0.23049441051054512

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -1.084625

PM7_Electrophilicity_ev 2.569155497291691

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

SMILES c1ccc(cc1)c2cc(=O)n(c(c2)CC3CCCCC3)O

Canonical_SMILES O=c1cc(cc(n1O)CC1CCCCC1)c1ccccc1

InChI 1/C18H21NO2/c20-18-13-16(15-9-5-2-6-10-15)12-17(19(18)21)11-14-7-3-1-4-8-14/h2,5-6,9-10,12-14,21H,1,3-4,7-8,11H2

InChI_3D 1S/C18H21NO2/c20-18-13-16(15-9-5-2-6-10-15)12-17(19(18)21)11-14-7-3-1-4-8-14/h2,5-6,9-10,12-14,21H,1,3-4,7-8,11H2

AuxInfo 1/0/N:12,1,13,14,2,3,15,16,4,5,18,8,7,17,6,9,10,11,19,20,21/E:(3,4)(5,6)(7,8)(9,10)/rA:42nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6d7s8;d8;s7;;s12;s12;s13;s14;s15s16;s10s17;s10s11;d11;s19;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s21;/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;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;1.735,2.0001,0;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;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;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;

Duplicates CHEMBL5199084

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199084.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199084.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199084.sdf

Formula	C₁₈H₂₁NO₂
MW	283.37
InChIKey	ZOVWMWJQIRLHAA-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
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	3.87
logP	3.8754
PSA	42.23
MR	85.3747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.12503
PM7_Total_Energy_ev	-3270.21797
PM7_Electronic_Energy_ev	-24221.39395
PM7_Dipole_Debye	4.04645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	318.17
PM7_COSMO_Volue_cubic_ang	361.89
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	8.677
PM7_Global_Hardness_ev	4.3385
PM7_Global_Softness_ev	0.23049441051054512
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-1.084625
PM7_Electrophilicity_ev	2.569155497291691
OPENEYE_Name	6-(cyclohexylmethyl)-1-hydroxy-4-phenyl-pyridin-2-one
SMILES	c1ccc(cc1)c2cc(=O)n(c(c2)CC3CCCCC3)O
Canonical_SMILES	O=c1cc(cc(n1O)CC1CCCCC1)c1ccccc1
InChI	1/C18H21NO2/c20-18-13-16(15-9-5-2-6-10-15)12-17(19(18)21)11-14-7-3-1-4-8-14/h2,5-6,9-10,12-14,21H,1,3-4,7-8,11H2
InChI_3D	1S/C18H21NO2/c20-18-13-16(15-9-5-2-6-10-15)12-17(19(18)21)11-14-7-3-1-4-8-14/h2,5-6,9-10,12-14,21H,1,3-4,7-8,11H2
AuxInfo	1/0/N:12,1,13,14,2,3,15,16,4,5,18,8,7,17,6,9,10,11,19,20,21/E:(3,4)(5,6)(7,8)(9,10)/rA:42nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6d7s8;d8;s7;;s12;s12;s13;s14;s15s16;s10s17;s10s11;d11;s19;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s21;/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;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;1.735,2.0001,0;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;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;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;
Duplicates	CHEMBL5199084
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199084.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199084.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199084.sdf