CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198061 (2540970)

Formula C₁₁H₁₅NO₃

MW 209.24

InChIKey OWQVAZAFUMNQEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 1.288

PSA 51.46

MR 56.3757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.4156

PM7_Total_Energy_ev -2624.5473

PM7_Electronic_Energy_ev -16129.70519

PM7_Dipole_Debye 2.9795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.301

PM7_COSMO_Area_square_ang 233.52

PM7_COSMO_Volue_cubic_ang 250.59

PM7_Electron_Affinity_ev 0.301

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.813

PM7_Global_Hardness_ev 4.4065

PM7_Global_Softness_ev 0.22693747872461137

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -1.101625

PM7_Electrophilicity_ev 2.514530381254964

OPENEYE_Name 1-hydroxy-4-methyl-6-tetrahydropyran-4-yl-pyridin-2-one

SMILES c1c(cc(n(c1=O)O)C2CCOCC2)C

Canonical_SMILES Cc1cc(C2CCOCC2)n(c(=O)c1)O

InChI 1/C11H15NO3/c1-8-6-10(12(14)11(13)7-8)9-2-4-15-5-3-9/h6-7,9,14H,2-5H2,1H3

InChI_3D 1S/C11H15NO3/c1-8-6-10(12(14)11(13)7-8)9-2-4-15-5-3-9/h6-7,9,14H,2-5H2,1H3

AuxInfo 1/0/N:11,6,7,8,9,2,1,3,10,4,5,12,13,15,14/E:(2,3)(4,5)/rA:30nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;;s6;s7;s4s6s7;s3;s4s5;d5;s8s9;s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;3.0277,3.1399,0;2.7231,1.4318,0;4.0173,2.9634,0;3.7126,1.2553,0;2.3856,2.3732,0;0,-1,0;0,2.0104,0;-1.735,2.0001,0;4.3648,2.0202,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.5947,3.3899,0;3.1992,3.6096,0;2.7216,.9318,0;2.2303,1.3469,0;4.0173,3.4634,0;4.5095,3.0512,0;4.1442,1.0028,0;3.5398,.7862,0;2.0646,2.7566,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.433,3.2604,0;

Duplicates CHEMBL5198061

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198061.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198061.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198061.sdf

Formula	C₁₁H₁₅NO₃
MW	209.24
InChIKey	OWQVAZAFUMNQEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	1.288
PSA	51.46
MR	56.3757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.4156
PM7_Total_Energy_ev	-2624.5473
PM7_Electronic_Energy_ev	-16129.70519
PM7_Dipole_Debye	2.9795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.301
PM7_COSMO_Area_square_ang	233.52
PM7_COSMO_Volue_cubic_ang	250.59
PM7_Electron_Affinity_ev	0.301
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.813
PM7_Global_Hardness_ev	4.4065
PM7_Global_Softness_ev	0.22693747872461137
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-1.101625
PM7_Electrophilicity_ev	2.514530381254964
OPENEYE_Name	1-hydroxy-4-methyl-6-tetrahydropyran-4-yl-pyridin-2-one
SMILES	c1c(cc(n(c1=O)O)C2CCOCC2)C
Canonical_SMILES	Cc1cc(C2CCOCC2)n(c(=O)c1)O
InChI	1/C11H15NO3/c1-8-6-10(12(14)11(13)7-8)9-2-4-15-5-3-9/h6-7,9,14H,2-5H2,1H3
InChI_3D	1S/C11H15NO3/c1-8-6-10(12(14)11(13)7-8)9-2-4-15-5-3-9/h6-7,9,14H,2-5H2,1H3
AuxInfo	1/0/N:11,6,7,8,9,2,1,3,10,4,5,12,13,15,14/E:(2,3)(4,5)/rA:30nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;;s6;s7;s4s6s7;s3;s4s5;d5;s8s9;s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;3.0277,3.1399,0;2.7231,1.4318,0;4.0173,2.9634,0;3.7126,1.2553,0;2.3856,2.3732,0;0,-1,0;0,2.0104,0;-1.735,2.0001,0;4.3648,2.0202,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.5947,3.3899,0;3.1992,3.6096,0;2.7216,.9318,0;2.2303,1.3469,0;4.0173,3.4634,0;4.5095,3.0512,0;4.1442,1.0028,0;3.5398,.7862,0;2.0646,2.7566,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.433,3.2604,0;
Duplicates	CHEMBL5198061
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198061.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198061.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198061.sdf