CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18346 (6974)

Formula C₈H₈O₃

MW 152.15

InChIKey MWOOGOJBHIARFG-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.2133

PSA 46.53

MR 40.3445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.80645

PM7_Total_Energy_ev -1975.50923

PM7_Electronic_Energy_ev -9374.09683

PM7_Dipole_Debye 2.43322

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 180.8

PM7_COSMO_Volue_cubic_ang 177.91

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 2.860311888069624

OPENEYE_Name 4-hydroxy-3-methoxy-benzaldehyde

SMILES c1cc(c(cc1C=O)OC)O

Canonical_SMILES COc1cc(C=O)ccc1O

InChI 1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

InChI_3D 1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

AuxInfo 1/0/N:8,1,2,3,7,4,5,6,9,10,11/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;d7;s5;s6s8;s1;s2;s3;s7;s8;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;.866,3.5104,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;

Duplicates ChEBI18346

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18346.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18346.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18346.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	MWOOGOJBHIARFG-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.2133
PSA	46.53
MR	40.3445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.80645
PM7_Total_Energy_ev	-1975.50923
PM7_Electronic_Energy_ev	-9374.09683
PM7_Dipole_Debye	2.43322
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	180.8
PM7_COSMO_Volue_cubic_ang	177.91
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	2.860311888069624
OPENEYE_Name	4-hydroxy-3-methoxy-benzaldehyde
SMILES	c1cc(c(cc1C=O)OC)O
Canonical_SMILES	COc1cc(C=O)ccc1O
InChI	1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
InChI_3D	1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
AuxInfo	1/0/N:8,1,2,3,7,4,5,6,9,10,11/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;d7;s5;s6s8;s1;s2;s3;s7;s8;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;.866,3.5104,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;
Duplicates	ChEBI18346
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18346.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18346.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18346.sdf