CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193713 (107024)

Formula C₉H₁₀O₃

MW 166.18

InChIKey AGHFRPLMFHUFDG-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 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 1.2293

PSA 57.53

MR 45.268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.77558

PM7_Total_Energy_ev -2126.0066

PM7_Electronic_Energy_ev -10765.12379

PM7_Dipole_Debye 4.33865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 196.28

PM7_COSMO_Volue_cubic_ang 198.85

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 8.913

PM7_Global_Hardness_ev 4.4565

PM7_Global_Softness_ev 0.22439133849433412

PM7_Chemical_Potential_ev -4.6295

PM7_Electronigativity_ev 4.6295

PM7_Back_Donation_Energy_ev -1.114125

PM7_Electrophilicity_ev 2.4046079041848984

OPENEYE_Name 3-(2,3-dihydroxyphenyl)propanal

SMILES c1cc(c(c(c1)O)O)CCC=O

Canonical_SMILES Oc1c(CCC=O)cccc1O

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

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

AuxInfo 1/0/N:1,9,2,8,3,7,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s7s8;d7;s5;s6;s1;s2;s3;s7;s8;s8;s9;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;-3.4729,3.995,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9023,2.7438,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates ChEBI193713

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193713.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193713.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193713.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	AGHFRPLMFHUFDG-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	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	1.2293
PSA	57.53
MR	45.268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.77558
PM7_Total_Energy_ev	-2126.0066
PM7_Electronic_Energy_ev	-10765.12379
PM7_Dipole_Debye	4.33865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	196.28
PM7_COSMO_Volue_cubic_ang	198.85
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	8.913
PM7_Global_Hardness_ev	4.4565
PM7_Global_Softness_ev	0.22439133849433412
PM7_Chemical_Potential_ev	-4.6295
PM7_Electronigativity_ev	4.6295
PM7_Back_Donation_Energy_ev	-1.114125
PM7_Electrophilicity_ev	2.4046079041848984
OPENEYE_Name	3-(2,3-dihydroxyphenyl)propanal
SMILES	c1cc(c(c(c1)O)O)CCC=O
Canonical_SMILES	Oc1c(CCC=O)cccc1O
InChI	1/C9H10O3/c10-6-2-4-7-3-1-5-8(11)9(7)12/h1,3,5-6,11-12H,2,4H2
InChI_3D	1S/C9H10O3/c10-6-2-4-7-3-1-5-8(11)9(7)12/h1,3,5-6,11-12H,2,4H2
AuxInfo	1/0/N:1,9,2,8,3,7,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s7s8;d7;s5;s6;s1;s2;s3;s7;s8;s8;s9;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;-3.4729,3.995,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9023,2.7438,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	ChEBI193713
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193713.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193713.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193713.sdf