CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108850 (9474)

Formula C₁₀H₁₄O

MW 150.22

InChIKey GDEHXPCZWFXRKC-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 3

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 2.48

logP 2.5907

PSA 20.23

MR 47.852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.72881

PM7_Total_Energy_ev -1712.97827

PM7_Electronic_Energy_ev -9388.57498

PM7_Dipole_Debye 1.653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev 0.083

PM7_COSMO_Area_square_ang 200.7

PM7_COSMO_Volue_cubic_ang 209.69

PM7_Electron_Affinity_ev -0.083

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 9.058

PM7_Global_Hardness_ev 4.529

PM7_Global_Softness_ev 0.22079929344226099

PM7_Chemical_Potential_ev -4.446

PM7_Electronigativity_ev 4.446

PM7_Back_Donation_Energy_ev -1.13225

PM7_Electrophilicity_ev 2.182260543166262

OPENEYE_Name 4-isobutylphenol

SMILES c1cc(ccc1CC(C)C)O

Canonical_SMILES CC(Cc1ccc(cc1)O)C

InChI 1/C10H14O/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8,11H,7H2,1-2H3

InChI_3D 1S/C10H14O/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8,11H,7H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,9,10,5,6,11/E:(1,2)(3,4)(5,6)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s8s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;-1,-2,0;0,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-.433,3.2604,0;

Duplicates CHEMBL108850

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108850.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108850.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108850.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	GDEHXPCZWFXRKC-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	3
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	2.48
logP	2.5907
PSA	20.23
MR	47.852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.72881
PM7_Total_Energy_ev	-1712.97827
PM7_Electronic_Energy_ev	-9388.57498
PM7_Dipole_Debye	1.653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	0.083
PM7_COSMO_Area_square_ang	200.7
PM7_COSMO_Volue_cubic_ang	209.69
PM7_Electron_Affinity_ev	-0.083
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	9.058
PM7_Global_Hardness_ev	4.529
PM7_Global_Softness_ev	0.22079929344226099
PM7_Chemical_Potential_ev	-4.446
PM7_Electronigativity_ev	4.446
PM7_Back_Donation_Energy_ev	-1.13225
PM7_Electrophilicity_ev	2.182260543166262
OPENEYE_Name	4-isobutylphenol
SMILES	c1cc(ccc1CC(C)C)O
Canonical_SMILES	CC(Cc1ccc(cc1)O)C
InChI	1/C10H14O/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8,11H,7H2,1-2H3
InChI_3D	1S/C10H14O/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8,11H,7H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,9,10,5,6,11/E:(1,2)(3,4)(5,6)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s8s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;-1,-2,0;0,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-.433,3.2604,0;
Duplicates	CHEMBL108850
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108850.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108850.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108850.sdf