CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185517 (2527302)

Formula C₁₀H₁₅NO₂

MW 181.23

InChIKey ZPNGKXOXJGJNFV-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.9024

PSA 53.09

MR 53.4387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.92839

PM7_Total_Energy_ev -2208.47795

PM7_Electronic_Energy_ev -12976.37171

PM7_Dipole_Debye 5.98645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -0.124

PM7_COSMO_Area_square_ang 220.6

PM7_COSMO_Volue_cubic_ang 234.49

PM7_Electron_Affinity_ev 0.124

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 8.786

PM7_Global_Hardness_ev 4.393

PM7_Global_Softness_ev 0.22763487366264512

PM7_Chemical_Potential_ev -4.517

PM7_Electronigativity_ev 4.517

PM7_Back_Donation_Energy_ev -1.09825

PM7_Electrophilicity_ev 2.3222500569087186

OPENEYE_Name 4-hydroxy-3-methyl-6-[(1~{R})-1-methylpropyl]-1~{H}-pyridin-2-one

SMILES c1c(c(c(=O)[nH]c1C(C)CC)C)O

Canonical_SMILES CC[C@H](c1cc(O)c(c(=O)[nH]1)C)C

InChI 1/C10H15NO2/c1-4-6(2)8-5-9(12)7(3)10(13)11-8/h5-6H,4H2,1-3H3,(H2,11,12,13)/f/h11-12H

InChI_3D 1S/C10H15NO2/c1-4-6(2)8-5-9(12)7(3)10(13)11-8/h5-6H,4H2,1-3H3,(H2,11,12,13)/t6-/m1/s1

AuxInfo 1/1/N:7,8,6,9,1,10,2,4,3,5,11,13,12/F:m/rA:28cCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;s2;;;s7;s4s8s9;s4s5;d5;s3;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;-2.7299,.2651,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-1.735,2.0001,0;0,2.0104,0;1.735,2.0001,0;0,-1,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-3.1636,.5139,0;-2.2961,.0164,0;-2.9786,-.1686,0;-.8038,2.6189,0;-.9888,3.3014,0;-1.6713,3.1164,0;-1.7987,.8839,0;-2.6662,1.3814,0;-2.1687,2.2489,0;0,2.5104,0;.433,-1.25,0;

Duplicates CHEMBL5185517

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185517.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185517.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185517.sdf

Formula	C₁₀H₁₅NO₂
MW	181.23
InChIKey	ZPNGKXOXJGJNFV-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.9024
PSA	53.09
MR	53.4387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.92839
PM7_Total_Energy_ev	-2208.47795
PM7_Electronic_Energy_ev	-12976.37171
PM7_Dipole_Debye	5.98645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-0.124
PM7_COSMO_Area_square_ang	220.6
PM7_COSMO_Volue_cubic_ang	234.49
PM7_Electron_Affinity_ev	0.124
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	8.786
PM7_Global_Hardness_ev	4.393
PM7_Global_Softness_ev	0.22763487366264512
PM7_Chemical_Potential_ev	-4.517
PM7_Electronigativity_ev	4.517
PM7_Back_Donation_Energy_ev	-1.09825
PM7_Electrophilicity_ev	2.3222500569087186
OPENEYE_Name	4-hydroxy-3-methyl-6-[(1~{R})-1-methylpropyl]-1~{H}-pyridin-2-one
SMILES	c1c(c(c(=O)[nH]c1C(C)CC)C)O
Canonical_SMILES	CC[C@H](c1cc(O)c(c(=O)[nH]1)C)C
InChI	1/C10H15NO2/c1-4-6(2)8-5-9(12)7(3)10(13)11-8/h5-6H,4H2,1-3H3,(H2,11,12,13)/f/h11-12H
InChI_3D	1S/C10H15NO2/c1-4-6(2)8-5-9(12)7(3)10(13)11-8/h5-6H,4H2,1-3H3,(H2,11,12,13)/t6-/m1/s1
AuxInfo	1/1/N:7,8,6,9,1,10,2,4,3,5,11,13,12/F:m/rA:28cCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;s2;;;s7;s4s8s9;s4s5;d5;s3;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;-2.7299,.2651,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-1.735,2.0001,0;0,2.0104,0;1.735,2.0001,0;0,-1,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-3.1636,.5139,0;-2.2961,.0164,0;-2.9786,-.1686,0;-.8038,2.6189,0;-.9888,3.3014,0;-1.6713,3.1164,0;-1.7987,.8839,0;-2.6662,1.3814,0;-2.1687,2.2489,0;0,2.5104,0;.433,-1.25,0;
Duplicates	CHEMBL5185517
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185517.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185517.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185517.sdf