CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193675_s0 (106987)

Formula C₉H₁₀O₂

MW 150.18

InChIKey NGXPBXCMBMHKRQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

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 0.85

logP 0.7889

PSA 37.3

MR 42.3838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.40865

PM7_Total_Energy_ev -1830.46299

PM7_Electronic_Energy_ev -9060.87879

PM7_Dipole_Debye 2.72554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -0.032

PM7_COSMO_Area_square_ang 188.43

PM7_COSMO_Volue_cubic_ang 190.67

PM7_Electron_Affinity_ev 0.032

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 9.66

PM7_Global_Hardness_ev 4.83

PM7_Global_Softness_ev 0.2070393374741201

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -1.2075

PM7_Electrophilicity_ev 2.4471060041407866

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

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

Canonical_SMILES O=C[C@H](Cc1ccccc1)O

InChI 1/C9H10O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,7,9,11H,6H2

InChI_3D 1S/C9H10O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,7,9,11H,6H2/t9-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,8,7,6,9,10,11/E:(2,3)(4,5)/rA:21cCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;d7;s9;s1;s2;s3;s4;s5;s7;s8;s8;s9;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;.866,5.5104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,5.2604,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;1.25,4.4434,0;

Duplicates ChEBI193675_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193675_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193675_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193675_s0.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	NGXPBXCMBMHKRQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
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	0.85
logP	0.7889
PSA	37.3
MR	42.3838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.40865
PM7_Total_Energy_ev	-1830.46299
PM7_Electronic_Energy_ev	-9060.87879
PM7_Dipole_Debye	2.72554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-0.032
PM7_COSMO_Area_square_ang	188.43
PM7_COSMO_Volue_cubic_ang	190.67
PM7_Electron_Affinity_ev	0.032
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	9.66
PM7_Global_Hardness_ev	4.83
PM7_Global_Softness_ev	0.2070393374741201
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-1.2075
PM7_Electrophilicity_ev	2.4471060041407866
OPENEYE_Name	(2~{S})-2-hydroxy-3-phenyl-propanal
SMILES	c1ccc(cc1)CC(C=O)O
Canonical_SMILES	O=C[C@H](Cc1ccccc1)O
InChI	1/C9H10O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,7,9,11H,6H2
InChI_3D	1S/C9H10O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,7,9,11H,6H2/t9-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,8,7,6,9,10,11/E:(2,3)(4,5)/rA:21cCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;d7;s9;s1;s2;s3;s4;s5;s7;s8;s8;s9;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;.866,5.5104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,5.2604,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;1.25,4.4434,0;
Duplicates	ChEBI193675_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193675_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193675_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193675_s0.sdf