CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105912 (6170)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey NJGBTKGETPDVIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.9138

PSA 37.3

MR 48.052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.69099

PM7_Total_Energy_ev -1981.14496

PM7_Electronic_Energy_ev -10269.87737

PM7_Dipole_Debye 3.04777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -0.064

PM7_COSMO_Area_square_ang 210.17

PM7_COSMO_Volue_cubic_ang 213.04

PM7_Electron_Affinity_ev 0.064

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 9.091

PM7_Global_Hardness_ev 4.5455

PM7_Global_Softness_ev 0.21999780002199978

PM7_Chemical_Potential_ev -4.6095

PM7_Electronigativity_ev 4.6095

PM7_Back_Donation_Energy_ev -1.136375

PM7_Electrophilicity_ev 2.3372005554944453

OPENEYE_Name 4-(4-hydroxyphenyl)butan-2-one

SMILES c1cc(ccc1CCC(=O)C)O

Canonical_SMILES CC(=O)CCc1ccc(cc1)O

InChI 1/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3

InChI_3D 1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3

AuxInfo 1/0/N:8,10,9,1,2,3,4,7,5,6,11,12/E:(4,5)(6,7)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s7s9;d7;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;.866,-3.5,0;0,-1,0;0,-2,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-3.933,0;1.116,-3.067,0;1.299,-3.75,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;-.433,3.2604,0;

Duplicates CHEMBL105912

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105912.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105912.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105912.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	NJGBTKGETPDVIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.9138
PSA	37.3
MR	48.052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.69099
PM7_Total_Energy_ev	-1981.14496
PM7_Electronic_Energy_ev	-10269.87737
PM7_Dipole_Debye	3.04777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-0.064
PM7_COSMO_Area_square_ang	210.17
PM7_COSMO_Volue_cubic_ang	213.04
PM7_Electron_Affinity_ev	0.064
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	9.091
PM7_Global_Hardness_ev	4.5455
PM7_Global_Softness_ev	0.21999780002199978
PM7_Chemical_Potential_ev	-4.6095
PM7_Electronigativity_ev	4.6095
PM7_Back_Donation_Energy_ev	-1.136375
PM7_Electrophilicity_ev	2.3372005554944453
OPENEYE_Name	4-(4-hydroxyphenyl)butan-2-one
SMILES	c1cc(ccc1CCC(=O)C)O
Canonical_SMILES	CC(=O)CCc1ccc(cc1)O
InChI	1/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3
InChI_3D	1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3
AuxInfo	1/0/N:8,10,9,1,2,3,4,7,5,6,11,12/E:(4,5)(6,7)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s7s9;d7;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;.866,-3.5,0;0,-1,0;0,-2,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-3.933,0;1.116,-3.067,0;1.299,-3.75,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;-.433,3.2604,0;
Duplicates	CHEMBL105912
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105912.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105912.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105912.sdf