CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193715_s0 (107026)

Formula C₉H₁₀O₃

MW 166.18

InChIKey PPRXLJBOTUNPJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 0.4945

PSA 57.53

MR 44.4068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.35551

PM7_Total_Energy_ev -2125.90152

PM7_Electronic_Energy_ev -10844.54391

PM7_Dipole_Debye 4.37283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.512

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 194.05

PM7_COSMO_Volue_cubic_ang 200.5

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 9.512

PM7_Energy_Gap_ev 9.25

PM7_Global_Hardness_ev 4.625

PM7_Global_Softness_ev 0.21621621621621623

PM7_Chemical_Potential_ev -4.887

PM7_Electronigativity_ev 4.887

PM7_Back_Donation_Energy_ev -1.15625

PM7_Electrophilicity_ev 2.581920972972973

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

SMILES c1ccc(c(c1)CC(C=O)O)O

Canonical_SMILES O=C[C@H](Cc1ccccc1O)O

InChI 1/C9H10O3/c10-6-8(11)5-7-3-1-2-4-9(7)12/h1-4,6,8,11-12H,5H2

InChI_3D 1S/C9H10O3/c10-6-8(11)5-7-3-1-2-4-9(7)12/h1-4,6,8,11-12H,5H2/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,8,7,5,9,6,10,12,11/rA:22cCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;d7;s6;s9;s1;s2;s3;s4;s7;s8;s8;s9;s11;s12;/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;3.0999,1.6301,0;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;2.3538,2.9313,0;-.433,3.2604,0;3.5999,1.6286,0;

Duplicates ChEBI193715_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193715_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193715_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193715_s0.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	PPRXLJBOTUNPJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	0.4945
PSA	57.53
MR	44.4068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.35551
PM7_Total_Energy_ev	-2125.90152
PM7_Electronic_Energy_ev	-10844.54391
PM7_Dipole_Debye	4.37283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.512
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	194.05
PM7_COSMO_Volue_cubic_ang	200.5
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	9.512
PM7_Energy_Gap_ev	9.25
PM7_Global_Hardness_ev	4.625
PM7_Global_Softness_ev	0.21621621621621623
PM7_Chemical_Potential_ev	-4.887
PM7_Electronigativity_ev	4.887
PM7_Back_Donation_Energy_ev	-1.15625
PM7_Electrophilicity_ev	2.581920972972973
OPENEYE_Name	(2~{S})-2-hydroxy-3-(2-hydroxyphenyl)propanal
SMILES	c1ccc(c(c1)CC(C=O)O)O
Canonical_SMILES	O=C[C@H](Cc1ccccc1O)O
InChI	1/C9H10O3/c10-6-8(11)5-7-3-1-2-4-9(7)12/h1-4,6,8,11-12H,5H2
InChI_3D	1S/C9H10O3/c10-6-8(11)5-7-3-1-2-4-9(7)12/h1-4,6,8,11-12H,5H2/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,8,7,5,9,6,10,12,11/rA:22cCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;d7;s6;s9;s1;s2;s3;s4;s7;s8;s8;s9;s11;s12;/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;3.0999,1.6301,0;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;2.3538,2.9313,0;-.433,3.2604,0;3.5999,1.6286,0;
Duplicates	ChEBI193715_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193715_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193715_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193715_s0.sdf