CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193703_s0 (107014)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey GEAOLCXZTOZSHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 1.555

PSA 37.3

MR 47.1908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.40294

PM7_Total_Energy_ev -1980.54334

PM7_Electronic_Energy_ev -10784.60444

PM7_Dipole_Debye 3.87873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.689

PM7_LUMO_Energy_ev 0.084

PM7_COSMO_Area_square_ang 199.63

PM7_COSMO_Volue_cubic_ang 212.27

PM7_Electron_Affinity_ev -0.084

PM7_Ionization_Energy_ev 9.689

PM7_Energy_Gap_ev 9.773

PM7_Global_Hardness_ev 4.8865

PM7_Global_Softness_ev 0.20464545175483476

PM7_Chemical_Potential_ev -4.8025

PM7_Electronigativity_ev 4.8025

PM7_Back_Donation_Energy_ev -1.221625

PM7_Electrophilicity_ev 2.359971989153791

OPENEYE_Name (2~{R},3~{S})-3-hydroxy-2-methyl-3-phenyl-propanal

SMILES c1ccc(cc1)C(C(C=O)C)O

Canonical_SMILES O=C[C@@H]([C@@H](c1ccccc1)O)C

InChI 1/C10H12O2/c1-8(7-11)10(12)9-5-3-2-4-6-9/h2-8,10,12H,1H3

InChI_3D 1S/C10H12O2/c1-8(7-11)10(12)9-5-3-2-4-6-9/h2-8,10,12H,1H3/t8-,10-/m0/s1

AuxInfo 1/0/N:8,1,2,3,4,5,7,10,6,9,11,12/E:(3,4)(5,6)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8s9;d7;s9;s1;s2;s3;s4;s5;s7;s8;s8;s8;s9;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-1.5,4.8764,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.25,3.5774,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,4.0104,0;1.25,3.4434,0;

Duplicates ChEBI193703_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193703_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193703_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193703_s0.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	GEAOLCXZTOZSHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	1.555
PSA	37.3
MR	47.1908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.40294
PM7_Total_Energy_ev	-1980.54334
PM7_Electronic_Energy_ev	-10784.60444
PM7_Dipole_Debye	3.87873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.689
PM7_LUMO_Energy_ev	0.084
PM7_COSMO_Area_square_ang	199.63
PM7_COSMO_Volue_cubic_ang	212.27
PM7_Electron_Affinity_ev	-0.084
PM7_Ionization_Energy_ev	9.689
PM7_Energy_Gap_ev	9.773
PM7_Global_Hardness_ev	4.8865
PM7_Global_Softness_ev	0.20464545175483476
PM7_Chemical_Potential_ev	-4.8025
PM7_Electronigativity_ev	4.8025
PM7_Back_Donation_Energy_ev	-1.221625
PM7_Electrophilicity_ev	2.359971989153791
OPENEYE_Name	(2~{R},3~{S})-3-hydroxy-2-methyl-3-phenyl-propanal
SMILES	c1ccc(cc1)C(C(C=O)C)O
Canonical_SMILES	O=C[C@@H]([C@@H](c1ccccc1)O)C
InChI	1/C10H12O2/c1-8(7-11)10(12)9-5-3-2-4-6-9/h2-8,10,12H,1H3
InChI_3D	1S/C10H12O2/c1-8(7-11)10(12)9-5-3-2-4-6-9/h2-8,10,12H,1H3/t8-,10-/m0/s1
AuxInfo	1/0/N:8,1,2,3,4,5,7,10,6,9,11,12/E:(3,4)(5,6)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8s9;d7;s9;s1;s2;s3;s4;s5;s7;s8;s8;s8;s9;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-1.5,4.8764,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.25,3.5774,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,4.0104,0;1.25,3.4434,0;
Duplicates	ChEBI193703_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193703_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193703_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193703_s0.sdf