CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193735_s0 (107047)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey XSHOAETZJRKZNK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 0.7975

PSA 46.53

MR 48.8758

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.14075

PM7_Total_Energy_ev -2275.37831

PM7_Electronic_Energy_ev -12029.7327

PM7_Dipole_Debye 1.97556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev 0.017

PM7_COSMO_Area_square_ang 218.14

PM7_COSMO_Volue_cubic_ang 224.67

PM7_Electron_Affinity_ev -0.017

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 8.99

PM7_Global_Hardness_ev 4.495

PM7_Global_Softness_ev 0.22246941045606228

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -1.12375

PM7_Electrophilicity_ev 2.2305321468298107

OPENEYE_Name (2~{S})-2-hydroxy-3-(4-methoxyphenyl)propanal

SMILES c1cc(ccc1CC(C=O)O)OC

Canonical_SMILES COc1ccc(cc1)C[C@@H](C=O)O

InChI 1/C10H12O3/c1-13-10-4-2-8(3-5-10)6-9(12)7-11/h2-5,7,9,12H,6H2,1H3

InChI_3D 1S/C10H12O3/c1-13-10-4-2-8(3-5-10)6-9(12)7-11/h2-5,7,9,12H,6H2,1H3/t9-/m0/s1

AuxInfo 1/0/N:8,1,2,3,4,9,7,5,10,6,11,12,13/E:(2,3)(4,5)/rA:25cCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;d7;s10;s6s8;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-.866,3.5104,0;0,-1,0;0,-2,0;-.866,-3.5,0;-1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-3.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;.5,-2,0;-1.25,-2.433,0;

Duplicates ChEBI193735_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193735_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193735_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193735_s0.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	XSHOAETZJRKZNK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	0.7975
PSA	46.53
MR	48.8758
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.14075
PM7_Total_Energy_ev	-2275.37831
PM7_Electronic_Energy_ev	-12029.7327
PM7_Dipole_Debye	1.97556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	0.017
PM7_COSMO_Area_square_ang	218.14
PM7_COSMO_Volue_cubic_ang	224.67
PM7_Electron_Affinity_ev	-0.017
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	8.99
PM7_Global_Hardness_ev	4.495
PM7_Global_Softness_ev	0.22246941045606228
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-1.12375
PM7_Electrophilicity_ev	2.2305321468298107
OPENEYE_Name	(2~{S})-2-hydroxy-3-(4-methoxyphenyl)propanal
SMILES	c1cc(ccc1CC(C=O)O)OC
Canonical_SMILES	COc1ccc(cc1)C[C@@H](C=O)O
InChI	1/C10H12O3/c1-13-10-4-2-8(3-5-10)6-9(12)7-11/h2-5,7,9,12H,6H2,1H3
InChI_3D	1S/C10H12O3/c1-13-10-4-2-8(3-5-10)6-9(12)7-11/h2-5,7,9,12H,6H2,1H3/t9-/m0/s1
AuxInfo	1/0/N:8,1,2,3,4,9,7,5,10,6,11,12,13/E:(2,3)(4,5)/rA:25cCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;d7;s10;s6s8;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-.866,3.5104,0;0,-1,0;0,-2,0;-.866,-3.5,0;-1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-3.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;.5,-2,0;-1.25,-2.433,0;
Duplicates	ChEBI193735_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193735_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193735_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193735_s0.sdf