CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27978 (7957)

Formula C₈H₈O₃

MW 152.15

InChIKey IADQVXRMSNIUEL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 3

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 0.16

logP 0.8392

PSA 57.53

MR 40.461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.01616

PM7_Total_Energy_ev -1975.86359

PM7_Electronic_Energy_ev -9319.18816

PM7_Dipole_Debye 4.27612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -0.124

PM7_COSMO_Area_square_ang 180.12

PM7_COSMO_Volue_cubic_ang 178.62

PM7_Electron_Affinity_ev 0.124

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.695

PM7_Global_Hardness_ev 4.3475

PM7_Global_Softness_ev 0.23001725129384704

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -1.086875

PM7_Electrophilicity_ev 2.299518372627947

OPENEYE_Name 2-(3,4-dihydroxyphenyl)acetaldehyde

SMILES c1cc(c(cc1CC=O)O)O

Canonical_SMILES O=CCc1ccc(c(c1)O)O

InChI 1/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2

InChI_3D 1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2

AuxInfo 1/0/N:1,2,8,7,3,4,5,6,9,10,11/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;d7;s5;s6;s1;s2;s3;s7;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;2.5966,-1.505,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0315,-.2556,0;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI27978

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27978.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27978.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27978.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	IADQVXRMSNIUEL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	3
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	0.16
logP	0.8392
PSA	57.53
MR	40.461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.01616
PM7_Total_Energy_ev	-1975.86359
PM7_Electronic_Energy_ev	-9319.18816
PM7_Dipole_Debye	4.27612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-0.124
PM7_COSMO_Area_square_ang	180.12
PM7_COSMO_Volue_cubic_ang	178.62
PM7_Electron_Affinity_ev	0.124
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.695
PM7_Global_Hardness_ev	4.3475
PM7_Global_Softness_ev	0.23001725129384704
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-1.086875
PM7_Electrophilicity_ev	2.299518372627947
OPENEYE_Name	2-(3,4-dihydroxyphenyl)acetaldehyde
SMILES	c1cc(c(cc1CC=O)O)O
Canonical_SMILES	O=CCc1ccc(c(c1)O)O
InChI	1/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2
InChI_3D	1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2
AuxInfo	1/0/N:1,2,8,7,3,4,5,6,9,10,11/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;d7;s5;s6;s1;s2;s3;s7;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;2.5966,-1.505,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0315,-.2556,0;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI27978
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27978.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27978.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27978.sdf