CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193714 (107025)

Formula C₉H₁₀O₃

MW 166.18

InChIKey APGBCPJYKMCGMZ-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 0.03

logP 1.2293

PSA 57.53

MR 45.268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.58437

PM7_Total_Energy_ev -2126.10419

PM7_Electronic_Energy_ev -10681.34526

PM7_Dipole_Debye 2.62309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 197.84

PM7_COSMO_Volue_cubic_ang 200.46

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -4.5985

PM7_Electronigativity_ev 4.5985

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 2.467180288181076

OPENEYE_Name 3-(2,5-dihydroxyphenyl)propanal

SMILES c1cc(c(cc1O)CCC=O)O

Canonical_SMILES Oc1ccc(cc1CCC=O)O

InChI 1/C9H10O3/c10-5-1-2-7-6-8(11)3-4-9(7)12/h3-6,11-12H,1-2H2

InChI_3D 1S/C9H10O3/c10-5-1-2-7-6-8(11)3-4-9(7)12/h3-6,11-12H,1-2H2

AuxInfo 1/0/N:9,8,1,2,7,3,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;s7s8;d7;s5;s6;s1;s2;s3;s7;s8;s8;s9;s9;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.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,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;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,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI193714

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193714.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193714.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193714.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	APGBCPJYKMCGMZ-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	0.03
logP	1.2293
PSA	57.53
MR	45.268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.58437
PM7_Total_Energy_ev	-2126.10419
PM7_Electronic_Energy_ev	-10681.34526
PM7_Dipole_Debye	2.62309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	197.84
PM7_COSMO_Volue_cubic_ang	200.46
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-4.5985
PM7_Electronigativity_ev	4.5985
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	2.467180288181076
OPENEYE_Name	3-(2,5-dihydroxyphenyl)propanal
SMILES	c1cc(c(cc1O)CCC=O)O
Canonical_SMILES	Oc1ccc(cc1CCC=O)O
InChI	1/C9H10O3/c10-5-1-2-7-6-8(11)3-4-9(7)12/h3-6,11-12H,1-2H2
InChI_3D	1S/C9H10O3/c10-5-1-2-7-6-8(11)3-4-9(7)12/h3-6,11-12H,1-2H2
AuxInfo	1/0/N:9,8,1,2,7,3,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;s7s8;d7;s5;s6;s1;s2;s3;s7;s8;s8;s9;s9;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.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,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;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,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI193714
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193714.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193714.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193714.sdf