CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108851 (9475)

Formula C₁₀H₁₄O

MW 150.22

InChIKey WJQOZHYUIDYNHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.6897

PSA 20.23

MR 47.735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.56461

PM7_Total_Energy_ev -1712.82472

PM7_Electronic_Energy_ev -9794.03884

PM7_Dipole_Debye 0.61665

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev 0.155

PM7_COSMO_Area_square_ang 192.13

PM7_COSMO_Volue_cubic_ang 205.23

PM7_Electron_Affinity_ev -0.155

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 9.162

PM7_Global_Hardness_ev 4.581

PM7_Global_Softness_ev 0.21829294913774286

PM7_Chemical_Potential_ev -4.426

PM7_Electronigativity_ev 4.426

PM7_Back_Donation_Energy_ev -1.14525

PM7_Electrophilicity_ev 2.1381222440515173

OPENEYE_Name 2-~{tert}-butylphenol

SMILES c1ccc(c(c1)C(C)(C)C)O

Canonical_SMILES Oc1ccccc1C(C)(C)C

InChI 1/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3

InChI_3D 1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10,11/E:(1,2,3)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5s7s8s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;1.735,2.0001,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.433,4.0104,0;

Duplicates CHEMBL108851

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108851.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108851.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108851.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	WJQOZHYUIDYNHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.6897
PSA	20.23
MR	47.735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.56461
PM7_Total_Energy_ev	-1712.82472
PM7_Electronic_Energy_ev	-9794.03884
PM7_Dipole_Debye	0.61665
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	0.155
PM7_COSMO_Area_square_ang	192.13
PM7_COSMO_Volue_cubic_ang	205.23
PM7_Electron_Affinity_ev	-0.155
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	9.162
PM7_Global_Hardness_ev	4.581
PM7_Global_Softness_ev	0.21829294913774286
PM7_Chemical_Potential_ev	-4.426
PM7_Electronigativity_ev	4.426
PM7_Back_Donation_Energy_ev	-1.14525
PM7_Electrophilicity_ev	2.1381222440515173
OPENEYE_Name	2-~{tert}-butylphenol
SMILES	c1ccc(c(c1)C(C)(C)C)O
Canonical_SMILES	Oc1ccccc1C(C)(C)C
InChI	1/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3
InChI_3D	1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10,11/E:(1,2,3)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5s7s8s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;1.735,2.0001,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.433,4.0104,0;
Duplicates	CHEMBL108851
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108851.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108851.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108851.sdf