CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17745 (6599)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey JMFRWRFFLBVWSI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.4063

PSA 49.69

MR 51.0168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.88938

PM7_Total_Energy_ev -2275.0283

PM7_Electronic_Energy_ev -12004.61056

PM7_Dipole_Debye 2.88052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 221.3

PM7_COSMO_Volue_cubic_ang 219.9

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -4.369

PM7_Electronigativity_ev 4.369

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 2.2892973135044374

OPENEYE_Name 4-[(~{E})-3-hydroxyprop-1-enyl]-2-methoxy-phenol

SMILES c1cc(c(cc1C=CCO)OC)O

Canonical_SMILES OC/C=C/c1ccc(c(c1)OC)O

InChI 1/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3

InChI_3D 1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+

AuxInfo 1/0/N:9,8,7,1,2,10,3,4,5,6,12,11,13/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;s8;s5;s10;s6s9;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;.866,3.5104,0;3.4648,-.0063,0;-1.735,2.0001,0;4.3301,-.5075,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.7155,.4264,0;3.2142,-.4389,0;-2.1673,1.7489,0;4.7635,-.2582,0;

Duplicates ChEBI17745

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17745.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17745.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17745.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	JMFRWRFFLBVWSI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.4063
PSA	49.69
MR	51.0168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.88938
PM7_Total_Energy_ev	-2275.0283
PM7_Electronic_Energy_ev	-12004.61056
PM7_Dipole_Debye	2.88052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	221.3
PM7_COSMO_Volue_cubic_ang	219.9
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-4.369
PM7_Electronigativity_ev	4.369
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	2.2892973135044374
OPENEYE_Name	4-[(~{E})-3-hydroxyprop-1-enyl]-2-methoxy-phenol
SMILES	c1cc(c(cc1C=CCO)OC)O
Canonical_SMILES	OC/C=C/c1ccc(c(c1)OC)O
InChI	1/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3
InChI_3D	1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+
AuxInfo	1/0/N:9,8,7,1,2,10,3,4,5,6,12,11,13/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;s8;s5;s10;s6s9;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;.866,3.5104,0;3.4648,-.0063,0;-1.735,2.0001,0;4.3301,-.5075,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.7155,.4264,0;3.2142,-.4389,0;-2.1673,1.7489,0;4.7635,-.2582,0;
Duplicates	ChEBI17745
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17745.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17745.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17745.sdf