CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20110 (7200)

Formula C₈H₈O₂

MW 136.15

InChIKey IPPQNXSAJZOTJZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 1.5131

PSA 37.3

MR 38.8185

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.30793

PM7_Total_Energy_ev -1681.04758

PM7_Electronic_Energy_ev -7939.25581

PM7_Dipole_Debye 3.1498

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 166.65

PM7_COSMO_Volue_cubic_ang 163.76

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev -5.0995

PM7_Electronigativity_ev 5.0995

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 3.082244903401683

OPENEYE_Name 2-hydroxy-3-methyl-benzaldehyde

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

Canonical_SMILES O=Cc1cccc(c1O)C

InChI 1/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3

InChI_3D 1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3

AuxInfo 1/0/N:8,1,3,2,7,5,4,6,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;d7;s6;s1;s2;s3;s7;s8;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;-1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,3.2604,0;

Duplicates ChEBI20110

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20110.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20110.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20110.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	IPPQNXSAJZOTJZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	1.5131
PSA	37.3
MR	38.8185
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.30793
PM7_Total_Energy_ev	-1681.04758
PM7_Electronic_Energy_ev	-7939.25581
PM7_Dipole_Debye	3.1498
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	166.65
PM7_COSMO_Volue_cubic_ang	163.76
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	-5.0995
PM7_Electronigativity_ev	5.0995
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	3.082244903401683
OPENEYE_Name	2-hydroxy-3-methyl-benzaldehyde
SMILES	c1cc(c(c(c1)C)O)C=O
Canonical_SMILES	O=Cc1cccc(c1O)C
InChI	1/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3
InChI_3D	1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3
AuxInfo	1/0/N:8,1,3,2,7,5,4,6,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;d7;s6;s1;s2;s3;s7;s8;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;-1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,3.2604,0;
Duplicates	ChEBI20110
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20110.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20110.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20110.sdf