CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193966 (107303)

Formula C₈H₁₀O₃

MW 154.17

InChIKey YPIDZFLQKNEKRA-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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.4148

PSA 49.69

MR 41.946

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.53782

PM7_Total_Energy_ev -2003.44733

PM7_Electronic_Energy_ev -9920.25437

PM7_Dipole_Debye 3.00604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev 0.197

PM7_COSMO_Area_square_ang 184.45

PM7_COSMO_Volue_cubic_ang 182.71

PM7_Electron_Affinity_ev -0.197

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 9.059

PM7_Global_Hardness_ev 4.5295

PM7_Global_Softness_ev 0.22077491996909152

PM7_Chemical_Potential_ev -4.3325

PM7_Electronigativity_ev 4.3325

PM7_Back_Donation_Energy_ev -1.132375

PM7_Electrophilicity_ev 2.0720340269345403

OPENEYE_Name 5-methoxy-2-methyl-benzene-1,3-diol

SMILES c1c(cc(c(c1O)C)O)OC

Canonical_SMILES COc1cc(O)c(c(c1)O)C

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

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

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10,11/E:(3,4)(7,8)(9,10)/rA:21nCCCCCCCCOOOHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;s5;s6;s4s8;s1;s2;s7;s7;s7;s8;s8;s8;s9;s10;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-1.7313,-1.0038,0;1.7328,-.0038,0;0,3.0104,0;-1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI193966

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193966.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193966.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193966.sdf

Formula	C₈H₁₀O₃
MW	154.17
InChIKey	YPIDZFLQKNEKRA-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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.4148
PSA	49.69
MR	41.946
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.53782
PM7_Total_Energy_ev	-2003.44733
PM7_Electronic_Energy_ev	-9920.25437
PM7_Dipole_Debye	3.00604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	0.197
PM7_COSMO_Area_square_ang	184.45
PM7_COSMO_Volue_cubic_ang	182.71
PM7_Electron_Affinity_ev	-0.197
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	9.059
PM7_Global_Hardness_ev	4.5295
PM7_Global_Softness_ev	0.22077491996909152
PM7_Chemical_Potential_ev	-4.3325
PM7_Electronigativity_ev	4.3325
PM7_Back_Donation_Energy_ev	-1.132375
PM7_Electrophilicity_ev	2.0720340269345403
OPENEYE_Name	5-methoxy-2-methyl-benzene-1,3-diol
SMILES	c1c(cc(c(c1O)C)O)OC
Canonical_SMILES	COc1cc(O)c(c(c1)O)C
InChI	1/C8H10O3/c1-5-7(9)3-6(11-2)4-8(5)10/h3-4,9-10H,1-2H3
InChI_3D	1S/C8H10O3/c1-5-7(9)3-6(11-2)4-8(5)10/h3-4,9-10H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10,11/E:(3,4)(7,8)(9,10)/rA:21nCCCCCCCCOOOHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;s5;s6;s4s8;s1;s2;s7;s7;s7;s8;s8;s8;s9;s10;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-1.7313,-1.0038,0;1.7328,-.0038,0;0,3.0104,0;-1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI193966
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193966.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193966.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193966.sdf