CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193997 (107337)

Formula C₁₀H₁₄O₄

MW 198.22

InChIKey HYBSYXVZJJMWPF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 1.7264

PSA 47.92

MR 52.907

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.56795

PM7_Total_Energy_ev -2597.3438

PM7_Electronic_Energy_ev -15120.35185

PM7_Dipole_Debye 3.82988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev 0.241

PM7_COSMO_Area_square_ang 229.19

PM7_COSMO_Volue_cubic_ang 238.59

PM7_Electron_Affinity_ev -0.241

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 8.804

PM7_Global_Hardness_ev 4.402

PM7_Global_Softness_ev 0.22716946842344388

PM7_Chemical_Potential_ev -4.161

PM7_Electronigativity_ev 4.161

PM7_Back_Donation_Energy_ev -1.1005

PM7_Electrophilicity_ev 1.966597114947751

OPENEYE_Name 2,3,5-trimethoxy-6-methyl-phenol

SMILES c1c(c(c(c(c1OC)OC)O)C)OC

Canonical_SMILES COc1cc(OC)c(c(c1OC)O)C

InChI 1/C10H14O4/c1-6-7(12-2)5-8(13-3)10(14-4)9(6)11/h5,11H,1-4H3

InChI_3D 1S/C10H14O4/c1-6-7(12-2)5-8(13-3)10(14-4)9(6)11/h5,11H,1-4H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,11,12,13,14/rA:28nCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;;;;s5;s3s8;s4s9;s6s10;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;.866,-1.5,0;-2.5995,1.4976,0;-.866,3.5104,0;1.735,2.0001,0;0,-1,0;-1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.7365,2.5001,0;

Duplicates ChEBI193997

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193997.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193997.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193997.sdf

Formula	C₁₀H₁₄O₄
MW	198.22
InChIKey	HYBSYXVZJJMWPF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	1.7264
PSA	47.92
MR	52.907
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.56795
PM7_Total_Energy_ev	-2597.3438
PM7_Electronic_Energy_ev	-15120.35185
PM7_Dipole_Debye	3.82988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	0.241
PM7_COSMO_Area_square_ang	229.19
PM7_COSMO_Volue_cubic_ang	238.59
PM7_Electron_Affinity_ev	-0.241
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	8.804
PM7_Global_Hardness_ev	4.402
PM7_Global_Softness_ev	0.22716946842344388
PM7_Chemical_Potential_ev	-4.161
PM7_Electronigativity_ev	4.161
PM7_Back_Donation_Energy_ev	-1.1005
PM7_Electrophilicity_ev	1.966597114947751
OPENEYE_Name	2,3,5-trimethoxy-6-methyl-phenol
SMILES	c1c(c(c(c(c1OC)OC)O)C)OC
Canonical_SMILES	COc1cc(OC)c(c(c1OC)O)C
InChI	1/C10H14O4/c1-6-7(12-2)5-8(13-3)10(14-4)9(6)11/h5,11H,1-4H3
InChI_3D	1S/C10H14O4/c1-6-7(12-2)5-8(13-3)10(14-4)9(6)11/h5,11H,1-4H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,11,12,13,14/rA:28nCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;;;;s5;s3s8;s4s9;s6s10;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;.866,-1.5,0;-2.5995,1.4976,0;-.866,3.5104,0;1.735,2.0001,0;0,-1,0;-1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.7365,2.5001,0;
Duplicates	ChEBI193997
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193997.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193997.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193997.sdf