CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1269 (308)

Formula C₁₁H₁₄O

MW 162.23

InChIKey GLOBOHBQKQLVIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

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 2.26

logP 2.9009

PSA 20.23

MR 52.185

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.56566

PM7_Total_Energy_ev -1835.31478

PM7_Electronic_Energy_ev -10343.9605

PM7_Dipole_Debye 0.66648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev 0.138

PM7_COSMO_Area_square_ang 215.01

PM7_COSMO_Volue_cubic_ang 223.56

PM7_Electron_Affinity_ev -0.138

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 9.156

PM7_Global_Hardness_ev 4.578

PM7_Global_Softness_ev 0.218435998252512

PM7_Chemical_Potential_ev -4.44

PM7_Electronigativity_ev 4.44

PM7_Back_Donation_Energy_ev -1.1445

PM7_Electrophilicity_ev 2.1530799475753604

OPENEYE_Name 2-(3-methylbut-2-enyl)phenol

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

Canonical_SMILES CC(=CCc1ccccc1O)C

InChI 1/C11H14O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-7,12H,8H2,1-2H3

InChI_3D 1S/C11H14O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-7,12H,8H2,1-2H3

AuxInfo 1/0/N:9,10,1,2,3,4,7,11,8,5,6,12/E:(1,2)/rA:26nCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s8;s5s7;s6;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;

Duplicates ChEBI1269

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1269.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1269.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1269.sdf

Formula	C₁₁H₁₄O
MW	162.23
InChIKey	GLOBOHBQKQLVIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
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	2.26
logP	2.9009
PSA	20.23
MR	52.185
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.56566
PM7_Total_Energy_ev	-1835.31478
PM7_Electronic_Energy_ev	-10343.9605
PM7_Dipole_Debye	0.66648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	0.138
PM7_COSMO_Area_square_ang	215.01
PM7_COSMO_Volue_cubic_ang	223.56
PM7_Electron_Affinity_ev	-0.138
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	9.156
PM7_Global_Hardness_ev	4.578
PM7_Global_Softness_ev	0.218435998252512
PM7_Chemical_Potential_ev	-4.44
PM7_Electronigativity_ev	4.44
PM7_Back_Donation_Energy_ev	-1.1445
PM7_Electrophilicity_ev	2.1530799475753604
OPENEYE_Name	2-(3-methylbut-2-enyl)phenol
SMILES	c1ccc(c(c1)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1ccccc1O)C
InChI	1/C11H14O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-7,12H,8H2,1-2H3
InChI_3D	1S/C11H14O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-7,12H,8H2,1-2H3
AuxInfo	1/0/N:9,10,1,2,3,4,7,11,8,5,6,12/E:(1,2)/rA:26nCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s8;s5s7;s6;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;
Duplicates	ChEBI1269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1269.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1269.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1269.sdf