CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108014_s0 (8579)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey SFUCGABQOMYVJW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.7056

PSA 40.46

MR 49.0138

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.122

PM7_Total_Energy_ev -2008.24745

PM7_Electronic_Energy_ev -10788.87965

PM7_Dipole_Debye 2.04437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev 0.084

PM7_COSMO_Area_square_ang 215.46

PM7_COSMO_Volue_cubic_ang 220.76

PM7_Electron_Affinity_ev -0.084

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 9.079

PM7_Global_Hardness_ev 4.5395

PM7_Global_Softness_ev 0.22028857803722876

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -1.134875

PM7_Electrophilicity_ev 2.1865271781033155

OPENEYE_Name 4-[(3~{S})-3-hydroxybutyl]phenol

SMILES c1cc(ccc1CCC(C)O)O

Canonical_SMILES C[C@@H](CCc1ccc(cc1)O)O

InChI 1/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3

InChI_3D 1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:7,9,8,1,2,3,4,10,5,6,12,11/E:(4,5)(6,7)/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s7s9;s6;s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3,-1.75,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;0,3.0104,0;-2,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-1.25,0;-.433,3.2604,0;-1.567,-3,0;

Duplicates CHEMBL108014_s0;CHEMBL1086681;CHEMBL1778763

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108014_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108014_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108014_s0.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	SFUCGABQOMYVJW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.7056
PSA	40.46
MR	49.0138
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.122
PM7_Total_Energy_ev	-2008.24745
PM7_Electronic_Energy_ev	-10788.87965
PM7_Dipole_Debye	2.04437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	0.084
PM7_COSMO_Area_square_ang	215.46
PM7_COSMO_Volue_cubic_ang	220.76
PM7_Electron_Affinity_ev	-0.084
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	9.079
PM7_Global_Hardness_ev	4.5395
PM7_Global_Softness_ev	0.22028857803722876
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-1.134875
PM7_Electrophilicity_ev	2.1865271781033155
OPENEYE_Name	4-[(3~{S})-3-hydroxybutyl]phenol
SMILES	c1cc(ccc1CCC(C)O)O
Canonical_SMILES	C[C@@H](CCc1ccc(cc1)O)O
InChI	1/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3
InChI_3D	1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:7,9,8,1,2,3,4,10,5,6,12,11/E:(4,5)(6,7)/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s7s9;s6;s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3,-1.75,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;0,3.0104,0;-2,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-1.25,0;-.433,3.2604,0;-1.567,-3,0;
Duplicates	CHEMBL108014_s0;CHEMBL1086681;CHEMBL1778763
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108014_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108014_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108014_s0.sdf