CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189883_t1 (103997)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey IXMIAPGTLICYSU-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 5

Unbranched_Chain 2

Chiral_Centers 1

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 1.34

logP 1.179

PSA 37.3

MR 47.1908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.42044

PM7_Total_Energy_ev -1980.46649

PM7_Electronic_Energy_ev -10309.42084

PM7_Dipole_Debye 2.75626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.643

PM7_LUMO_Energy_ev 0.003

PM7_COSMO_Area_square_ang 209.59

PM7_COSMO_Volue_cubic_ang 213.19

PM7_Electron_Affinity_ev -0.003

PM7_Ionization_Energy_ev 9.643

PM7_Energy_Gap_ev 9.646

PM7_Global_Hardness_ev 4.823

PM7_Global_Softness_ev 0.2073398299813394

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -1.20575

PM7_Electrophilicity_ev 2.408500933029235

OPENEYE_Name (2~{S})-2-hydroxy-4-phenyl-butanal

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

Canonical_SMILES O=C[C@H](CCc1ccccc1)O

InChI 1/C10H12O2/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5,8,10,12H,6-7H2

InChI_3D 1S/C10H12O2/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5,8,10,12H,6-7H2/t10-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,8,9,10,6,7,12,11/E:(2,3)(4,5)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s7;s7;d10;s1;s2;s3;s4;s5;s7;s8;s8;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;0,6.0104,0;-1,5.0104,0;.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.433,6.2604,0;-1.25,5.4434,0;

Duplicates ChEBI189883_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189883_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189883_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189883_t1.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	IXMIAPGTLICYSU-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	5
Unbranched_Chain	2
Chiral_Centers	1
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	1.34
logP	1.179
PSA	37.3
MR	47.1908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.42044
PM7_Total_Energy_ev	-1980.46649
PM7_Electronic_Energy_ev	-10309.42084
PM7_Dipole_Debye	2.75626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.643
PM7_LUMO_Energy_ev	0.003
PM7_COSMO_Area_square_ang	209.59
PM7_COSMO_Volue_cubic_ang	213.19
PM7_Electron_Affinity_ev	-0.003
PM7_Ionization_Energy_ev	9.643
PM7_Energy_Gap_ev	9.646
PM7_Global_Hardness_ev	4.823
PM7_Global_Softness_ev	0.2073398299813394
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-1.20575
PM7_Electrophilicity_ev	2.408500933029235
OPENEYE_Name	(2~{S})-2-hydroxy-4-phenyl-butanal
SMILES	c1ccc(cc1)CCC(C=O)O
Canonical_SMILES	O=C[C@H](CCc1ccccc1)O
InChI	1/C10H12O2/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5,8,10,12H,6-7H2
InChI_3D	1S/C10H12O2/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5,8,10,12H,6-7H2/t10-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,8,9,10,6,7,12,11/E:(2,3)(4,5)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s7;s7;d10;s1;s2;s3;s4;s5;s7;s8;s8;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;0,6.0104,0;-1,5.0104,0;.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.433,6.2604,0;-1.25,5.4434,0;
Duplicates	ChEBI189883_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189883_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189883_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189883_t1.sdf