CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193711 (107022)

Formula C₉H₁₀O₃

MW 166.18

InChIKey GEEXFDOMGJGVHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

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 1.38

logP 1.7494

PSA 49.69

MR 47.071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.60881

PM7_Total_Energy_ev -2125.16754

PM7_Electronic_Energy_ev -10938.12588

PM7_Dipole_Debye 1.62596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -0.255

PM7_COSMO_Area_square_ang 197.24

PM7_COSMO_Volue_cubic_ang 198.2

PM7_Electron_Affinity_ev 0.255

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.4755

PM7_Electronigativity_ev 4.4755

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.372953471152707

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

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

Canonical_SMILES COc1cc(C=C)cc(c1O)O

InChI 1/C9H10O3/c1-3-6-4-7(10)9(11)8(5-6)12-2/h3-5,10-11H,1H2,2H3

InChI_3D 1S/C9H10O3/c1-3-6-4-7(10)9(11)8(5-6)12-2/h3-5,10-11H,1H2,2H3

AuxInfo 1/0/N:7,9,8,1,2,3,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3d7;;s4;s6;s5s9;s1;s2;s7;s7;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-1.5,0;0,-1,0;1.7379,3.0001,0;-1.735,2.0001,0;0,3.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;1.299,-1.25,0;.866,-2,0;-.433,-1.25,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI193711

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193711.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193711.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193711.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	GEEXFDOMGJGVHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
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	1.38
logP	1.7494
PSA	49.69
MR	47.071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.60881
PM7_Total_Energy_ev	-2125.16754
PM7_Electronic_Energy_ev	-10938.12588
PM7_Dipole_Debye	1.62596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-0.255
PM7_COSMO_Area_square_ang	197.24
PM7_COSMO_Volue_cubic_ang	198.2
PM7_Electron_Affinity_ev	0.255
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.4755
PM7_Electronigativity_ev	4.4755
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.372953471152707
OPENEYE_Name	3-methoxy-5-vinyl-benzene-1,2-diol
SMILES	c1c(cc(c(c1O)O)OC)C=C
Canonical_SMILES	COc1cc(C=C)cc(c1O)O
InChI	1/C9H10O3/c1-3-6-4-7(10)9(11)8(5-6)12-2/h3-5,10-11H,1H2,2H3
InChI_3D	1S/C9H10O3/c1-3-6-4-7(10)9(11)8(5-6)12-2/h3-5,10-11H,1H2,2H3
AuxInfo	1/0/N:7,9,8,1,2,3,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3d7;;s4;s6;s5s9;s1;s2;s7;s7;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-1.5,0;0,-1,0;1.7379,3.0001,0;-1.735,2.0001,0;0,3.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;1.299,-1.25,0;.866,-2,0;-.433,-1.25,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI193711
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193711.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193711.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193711.sdf