CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108862 (9484)

Formula C₉H₁₀O

MW 134.18

InChIKey RGIBXDHONMXTLI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 3

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 2.05

logP 2.1207

PSA 20.23

MR 42.571

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.36375

PM7_Total_Energy_ev -1535.10557

PM7_Electronic_Energy_ev -7509.67532

PM7_Dipole_Debye 1.23445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev 0.011

PM7_COSMO_Area_square_ang 181.92

PM7_COSMO_Volue_cubic_ang 180.91

PM7_Electron_Affinity_ev -0.011

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 9.093

PM7_Global_Hardness_ev 4.5465

PM7_Global_Softness_ev 0.2199494116353239

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -1.136625

PM7_Electrophilicity_ev 2.262263306939404

OPENEYE_Name 4-allylphenol

SMILES c1cc(ccc1CC=C)O

Canonical_SMILES C=CCc1ccc(cc1)O

InChI 1/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2

InChI_3D 1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10/E:(4,5)(6,7)/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5s8;s6;s1;s2;s3;s4;s7;s7;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.5,0;0,-2,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-3,0;-1.299,-2.25,0;.433,-2.25,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;

Duplicates CHEMBL108862

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108862.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108862.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108862.sdf

Formula	C₉H₁₀O
MW	134.18
InChIKey	RGIBXDHONMXTLI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	3
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	2.05
logP	2.1207
PSA	20.23
MR	42.571
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.36375
PM7_Total_Energy_ev	-1535.10557
PM7_Electronic_Energy_ev	-7509.67532
PM7_Dipole_Debye	1.23445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	0.011
PM7_COSMO_Area_square_ang	181.92
PM7_COSMO_Volue_cubic_ang	180.91
PM7_Electron_Affinity_ev	-0.011
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	9.093
PM7_Global_Hardness_ev	4.5465
PM7_Global_Softness_ev	0.2199494116353239
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-1.136625
PM7_Electrophilicity_ev	2.262263306939404
OPENEYE_Name	4-allylphenol
SMILES	c1cc(ccc1CC=C)O
Canonical_SMILES	C=CCc1ccc(cc1)O
InChI	1/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2
InChI_3D	1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10/E:(4,5)(6,7)/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5s8;s6;s1;s2;s3;s4;s7;s7;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.5,0;0,-2,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-3,0;-1.299,-2.25,0;.433,-2.25,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;
Duplicates	CHEMBL108862
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108862.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108862.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108862.sdf