CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31110 (9122)

Formula C₁₂H₁₄O₂

MW 190.24

InChIKey XHFURSFUHFDPTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.7134

PSA 37.3

MR 57.5725

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.50351

PM7_Total_Energy_ev -2253.19146

PM7_Electronic_Energy_ev -13029.14013

PM7_Dipole_Debye 3.18315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 238.6

PM7_COSMO_Volue_cubic_ang 251.34

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -4.925

PM7_Electronigativity_ev 4.925

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 2.777149645065262

OPENEYE_Name 4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde

SMILES c1cc(c(cc1C=O)CC=C(C)C)O

Canonical_SMILES O=Cc1ccc(c(c1)CC=C(C)C)O

InChI 1/C12H14O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h3-4,6-8,14H,5H2,1-2H3

InChI_3D 1S/C12H14O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h3-4,6-8,14H,5H2,1-2H3

AuxInfo 1/0/N:10,11,8,1,12,2,3,7,9,4,5,6,13,14/E:(1,2)/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;d8;s9;s9;s5s8;d7;s6;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;2.6025,2.4976,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.433,-1.25,0;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 ChEBI31110

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31110.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31110.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31110.sdf

Formula	C₁₂H₁₄O₂
MW	190.24
InChIKey	XHFURSFUHFDPTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.7134
PSA	37.3
MR	57.5725
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.50351
PM7_Total_Energy_ev	-2253.19146
PM7_Electronic_Energy_ev	-13029.14013
PM7_Dipole_Debye	3.18315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	238.6
PM7_COSMO_Volue_cubic_ang	251.34
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-4.925
PM7_Electronigativity_ev	4.925
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	2.777149645065262
OPENEYE_Name	4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde
SMILES	c1cc(c(cc1C=O)CC=C(C)C)O
Canonical_SMILES	O=Cc1ccc(c(c1)CC=C(C)C)O
InChI	1/C12H14O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h3-4,6-8,14H,5H2,1-2H3
InChI_3D	1S/C12H14O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h3-4,6-8,14H,5H2,1-2H3
AuxInfo	1/0/N:10,11,8,1,12,2,3,7,9,4,5,6,13,14/E:(1,2)/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;d8;s9;s9;s5s8;d7;s6;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;2.6025,2.4976,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.433,-1.25,0;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	ChEBI31110
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31110.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31110.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31110.sdf