CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111740 (12814)

Formula C₁₂H₁₈O₂

MW 194.27

InChIKey VMYLKGAEBQHVPE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.3446

PSA 40.46

MR 59.648

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.4963

PM7_Total_Energy_ev -2308.0708

PM7_Electronic_Energy_ev -14540.61375

PM7_Dipole_Debye 2.88493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev 0.081

PM7_COSMO_Area_square_ang 241.69

PM7_COSMO_Volue_cubic_ang 263.36

PM7_Electron_Affinity_ev -0.081

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -4.305

PM7_Electronigativity_ev 4.305

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 2.1127479480164157

OPENEYE_Name 3,5-diisopropylbenzene-1,2-diol

SMILES c1c(cc(c(c1C(C)C)O)O)C(C)C

Canonical_SMILES CC(c1cc(O)c(c(c1)C(C)C)O)C

InChI 1/C12H18O2/c1-7(2)9-5-10(8(3)4)12(14)11(13)6-9/h5-8,13-14H,1-4H3

InChI_3D 1S/C12H18O2/c1-7(2)9-5-10(8(3)4)12(14)11(13)6-9/h5-8,13-14H,1-4H3

AuxInfo 1/0/N:7,8,9,10,1,2,11,12,3,4,5,6,13,14/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;s3s7s8;s4s9s10;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,-1,0;-1,-1,0;-2.8831,1.5057,0;-1.8882,3.2407,0;0,-1,0;-2.3856,2.3732,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;0,-1.5,0;-2.8194,2.6219,0;1.7365,2.5001,0;.433,3.2604,0;

Duplicates CHEMBL111740

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111740.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111740.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111740.sdf

Formula	C₁₂H₁₈O₂
MW	194.27
InChIKey	VMYLKGAEBQHVPE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.3446
PSA	40.46
MR	59.648
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.4963
PM7_Total_Energy_ev	-2308.0708
PM7_Electronic_Energy_ev	-14540.61375
PM7_Dipole_Debye	2.88493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	0.081
PM7_COSMO_Area_square_ang	241.69
PM7_COSMO_Volue_cubic_ang	263.36
PM7_Electron_Affinity_ev	-0.081
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-4.305
PM7_Electronigativity_ev	4.305
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	2.1127479480164157
OPENEYE_Name	3,5-diisopropylbenzene-1,2-diol
SMILES	c1c(cc(c(c1C(C)C)O)O)C(C)C
Canonical_SMILES	CC(c1cc(O)c(c(c1)C(C)C)O)C
InChI	1/C12H18O2/c1-7(2)9-5-10(8(3)4)12(14)11(13)6-9/h5-8,13-14H,1-4H3
InChI_3D	1S/C12H18O2/c1-7(2)9-5-10(8(3)4)12(14)11(13)6-9/h5-8,13-14H,1-4H3
AuxInfo	1/0/N:7,8,9,10,1,2,11,12,3,4,5,6,13,14/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;s3s7s8;s4s9s10;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,-1,0;-1,-1,0;-2.8831,1.5057,0;-1.8882,3.2407,0;0,-1,0;-2.3856,2.3732,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;0,-1.5,0;-2.8194,2.6219,0;1.7365,2.5001,0;.433,3.2604,0;
Duplicates	CHEMBL111740
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111740.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111740.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111740.sdf