CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20414 (7226)

Formula C₈H₈O₃

MW 152.15

InChIKey OWAQGWDSFNLJGH-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 2

Chiral_Centers 0

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 0.25

logP 0.697

PSA 57.53

MR 39.9803

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.26496

PM7_Total_Energy_ev -1976.11529

PM7_Electronic_Energy_ev -9305.8055

PM7_Dipole_Debye 3.33877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 177.95

PM7_COSMO_Volue_cubic_ang 175.82

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -5.2175

PM7_Electronigativity_ev 5.2175

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 3.1760945338933615

OPENEYE_Name 2-hydroxy-4-(hydroxymethyl)benzaldehyde

SMILES c1cc(cc(c1C=O)O)CO

Canonical_SMILES OCc1ccc(c(c1)O)C=O

InChI 1/C8H8O3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,5,9,11H,4H2

InChI_3D 1S/C8H8O3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,5,9,11H,4H2

AuxInfo 1/0/N:2,1,3,8,7,5,4,6,11,9,10/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;d7;s6;s8;s1;s2;s3;s7;s8;s8;s10;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;-1.7379,3.0001,0;0,3.0104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;1.9834,.4289,0;1.4822,-.4364,0;-.433,3.2604,0;3.0315,-.2556,0;

Duplicates ChEBI20414

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20414.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20414.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20414.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	OWAQGWDSFNLJGH-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	2
Chiral_Centers	0
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	0.25
logP	0.697
PSA	57.53
MR	39.9803
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.26496
PM7_Total_Energy_ev	-1976.11529
PM7_Electronic_Energy_ev	-9305.8055
PM7_Dipole_Debye	3.33877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	177.95
PM7_COSMO_Volue_cubic_ang	175.82
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-5.2175
PM7_Electronigativity_ev	5.2175
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	3.1760945338933615
OPENEYE_Name	2-hydroxy-4-(hydroxymethyl)benzaldehyde
SMILES	c1cc(cc(c1C=O)O)CO
Canonical_SMILES	OCc1ccc(c(c1)O)C=O
InChI	1/C8H8O3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,5,9,11H,4H2
InChI_3D	1S/C8H8O3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,5,9,11H,4H2
AuxInfo	1/0/N:2,1,3,8,7,5,4,6,11,9,10/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;d7;s6;s8;s1;s2;s3;s7;s8;s8;s10;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;-1.7379,3.0001,0;0,3.0104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;1.9834,.4289,0;1.4822,-.4364,0;-.433,3.2604,0;3.0315,-.2556,0;
Duplicates	ChEBI20414
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20414.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20414.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20414.sdf