CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI955 (228)

Formula C₈H₁₀O₃

MW 154.17

InChIKey KLIDCXVFHGNTTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 1.4094

PSA 38.69

MR 41.449

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.55331

PM7_Total_Energy_ev -2002.3881

PM7_Electronic_Energy_ev -9989.39567

PM7_Dipole_Debye 2.81989

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev 0.197

PM7_COSMO_Area_square_ang 185.3

PM7_COSMO_Volue_cubic_ang 182.65

PM7_Electron_Affinity_ev -0.197

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 8.75

PM7_Global_Hardness_ev 4.375

PM7_Global_Softness_ev 0.22857142857142856

PM7_Chemical_Potential_ev -4.178

PM7_Electronigativity_ev 4.178

PM7_Back_Donation_Energy_ev -1.09375

PM7_Electrophilicity_ev 1.9949353142857142

OPENEYE_Name 2,6-dimethoxyphenol

SMILES c1cc(c(c(c1)OC)O)OC

Canonical_SMILES COc1cccc(c1O)OC

InChI 1/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3

InChI_3D 1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10,11/E:(1,2)(4,5)(6,7)(10,11)/rA:21nCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s4s7;s5s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.3886,3.3732,0;1.7379,3.0001,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.433,3.2604,0;

Duplicates ChEBI955

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI955.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI955.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI955.sdf

Formula	C₈H₁₀O₃
MW	154.17
InChIKey	KLIDCXVFHGNTTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	1.4094
PSA	38.69
MR	41.449
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.55331
PM7_Total_Energy_ev	-2002.3881
PM7_Electronic_Energy_ev	-9989.39567
PM7_Dipole_Debye	2.81989
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	0.197
PM7_COSMO_Area_square_ang	185.3
PM7_COSMO_Volue_cubic_ang	182.65
PM7_Electron_Affinity_ev	-0.197
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	8.75
PM7_Global_Hardness_ev	4.375
PM7_Global_Softness_ev	0.22857142857142856
PM7_Chemical_Potential_ev	-4.178
PM7_Electronigativity_ev	4.178
PM7_Back_Donation_Energy_ev	-1.09375
PM7_Electrophilicity_ev	1.9949353142857142
OPENEYE_Name	2,6-dimethoxyphenol
SMILES	c1cc(c(c(c1)OC)O)OC
Canonical_SMILES	COc1cccc(c1O)OC
InChI	1/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3
InChI_3D	1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10,11/E:(1,2)(4,5)(6,7)(10,11)/rA:21nCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s4s7;s5s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.3886,3.3732,0;1.7379,3.0001,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.433,3.2604,0;
Duplicates	ChEBI955
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI955.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI955.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI955.sdf