CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193674 (106986)

Formula C₉H₁₀O₂

MW 150.18

InChIKey GVJHMXWXZBNGRQ-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 4

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 0.91

logP 1.5237

PSA 37.3

MR 43.245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.86768

PM7_Total_Energy_ev -1830.75317

PM7_Electronic_Energy_ev -9104.84618

PM7_Dipole_Debye 3.72304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -0.068

PM7_COSMO_Area_square_ang 188.36

PM7_COSMO_Volue_cubic_ang 189.52

PM7_Electron_Affinity_ev 0.068

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 9.181

PM7_Global_Hardness_ev 4.5905

PM7_Global_Softness_ev 0.21784119376974187

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -1.147625

PM7_Electrophilicity_ev 2.3637536488399955

OPENEYE_Name 3-(2-hydroxyphenyl)propanal

SMILES c1ccc(c(c1)CCC=O)O

Canonical_SMILES O=CCCc1ccccc1O

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

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

AuxInfo 1/0/N:1,2,9,3,8,4,7,5,6,10,11/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;d7;s6;s1;s2;s3;s4;s7;s8;s8;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;4.3345,2.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4715,3.495,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,3.2604,0;

Duplicates ChEBI193674

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193674.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193674.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193674.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	GVJHMXWXZBNGRQ-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	4
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	0.91
logP	1.5237
PSA	37.3
MR	43.245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.86768
PM7_Total_Energy_ev	-1830.75317
PM7_Electronic_Energy_ev	-9104.84618
PM7_Dipole_Debye	3.72304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-0.068
PM7_COSMO_Area_square_ang	188.36
PM7_COSMO_Volue_cubic_ang	189.52
PM7_Electron_Affinity_ev	0.068
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	9.181
PM7_Global_Hardness_ev	4.5905
PM7_Global_Softness_ev	0.21784119376974187
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-1.147625
PM7_Electrophilicity_ev	2.3637536488399955
OPENEYE_Name	3-(2-hydroxyphenyl)propanal
SMILES	c1ccc(c(c1)CCC=O)O
Canonical_SMILES	O=CCCc1ccccc1O
InChI	1/C9H10O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6-7,11H,3,5H2
InChI_3D	1S/C9H10O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6-7,11H,3,5H2
AuxInfo	1/0/N:1,2,9,3,8,4,7,5,6,10,11/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;d7;s6;s1;s2;s3;s4;s7;s8;s8;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;4.3345,2.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4715,3.495,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,3.2604,0;
Duplicates	ChEBI193674
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193674.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193674.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193674.sdf