CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193710 (107021)

Formula C₉H₁₀O₃

MW 166.18

InChIKey JLNKEXQRXXPSPC-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 1.16

logP 1.7494

PSA 49.69

MR 47.071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.66276

PM7_Total_Energy_ev -2125.23181

PM7_Electronic_Energy_ev -10899.09237

PM7_Dipole_Debye 2.93377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.404

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 197.34

PM7_COSMO_Volue_cubic_ang 198.8

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 8.404

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -4.3705

PM7_Electronigativity_ev 4.3705

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 2.3678282199082683

OPENEYE_Name 4-methoxy-6-vinyl-benzene-1,3-diol

SMILES c1c(c(cc(c1OC)O)O)C=C

Canonical_SMILES COc1cc(C=C)c(cc1O)O

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

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

AuxInfo 1/0/N:7,9,8,1,2,3,5,6,4,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3d7;;s5;s6;s4s9;s1;s2;s7;s7;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,-1.5,0;0,-1,0;-2.3886,3.3732,0;1.7328,-.0038,0;0,3.0104,0;-2.3856,2.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;1.299,-1.25,0;.866,-2,0;-.433,-1.25,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.1662,.2456,0;.433,3.2604,0;

Duplicates ChEBI193710

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193710.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193710.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193710.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	JLNKEXQRXXPSPC-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	1.16
logP	1.7494
PSA	49.69
MR	47.071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.66276
PM7_Total_Energy_ev	-2125.23181
PM7_Electronic_Energy_ev	-10899.09237
PM7_Dipole_Debye	2.93377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.404
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	197.34
PM7_COSMO_Volue_cubic_ang	198.8
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	8.404
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-4.3705
PM7_Electronigativity_ev	4.3705
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	2.3678282199082683
OPENEYE_Name	4-methoxy-6-vinyl-benzene-1,3-diol
SMILES	c1c(c(cc(c1OC)O)O)C=C
Canonical_SMILES	COc1cc(C=C)c(cc1O)O
InChI	1/C9H10O3/c1-3-6-4-9(12-2)8(11)5-7(6)10/h3-5,10-11H,1H2,2H3
InChI_3D	1S/C9H10O3/c1-3-6-4-9(12-2)8(11)5-7(6)10/h3-5,10-11H,1H2,2H3
AuxInfo	1/0/N:7,9,8,1,2,3,5,6,4,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3d7;;s5;s6;s4s9;s1;s2;s7;s7;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,-1.5,0;0,-1,0;-2.3886,3.3732,0;1.7328,-.0038,0;0,3.0104,0;-2.3856,2.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;1.299,-1.25,0;.866,-2,0;-.433,-1.25,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.1662,.2456,0;.433,3.2604,0;
Duplicates	ChEBI193710
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193710.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193710.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193710.sdf