CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192128 (105790)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey NYICIIFSBJOBKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.7007

PSA 29.46

MR 48.9938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.12053

PM7_Total_Energy_ev -1979.85914

PM7_Electronic_Energy_ev -10164.8946

PM7_Dipole_Debye 0.61998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.036

PM7_COSMO_Area_square_ang 212.46

PM7_COSMO_Volue_cubic_ang 209.84

PM7_Electron_Affinity_ev 0.036

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -4.3875

PM7_Electronigativity_ev 4.3875

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 2.2118989141675285

OPENEYE_Name (~{E})-3-(4-methoxyphenyl)prop-2-en-1-ol

SMILES c1cc(ccc1C=CCO)OC

Canonical_SMILES OC/C=C/c1ccc(cc1)OC

InChI 1/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7,11H,8H2,1H3

InChI_3D 1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7,11H,8H2,1H3/b3-2+

AuxInfo 1/0/N:9,8,7,1,2,3,4,10,5,6,11,12/E:(4,5)(6,7)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;s8;s10;s6s9;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,3.5104,0;.866,-2.5,0;.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.366,-2.5,0;.366,-2.5,0;1.299,-3.75,0;

Duplicates ChEBI192128

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192128.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	NYICIIFSBJOBKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.7007
PSA	29.46
MR	48.9938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.12053
PM7_Total_Energy_ev	-1979.85914
PM7_Electronic_Energy_ev	-10164.8946
PM7_Dipole_Debye	0.61998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.036
PM7_COSMO_Area_square_ang	212.46
PM7_COSMO_Volue_cubic_ang	209.84
PM7_Electron_Affinity_ev	0.036
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-4.3875
PM7_Electronigativity_ev	4.3875
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	2.2118989141675285
OPENEYE_Name	(~{E})-3-(4-methoxyphenyl)prop-2-en-1-ol
SMILES	c1cc(ccc1C=CCO)OC
Canonical_SMILES	OC/C=C/c1ccc(cc1)OC
InChI	1/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7,11H,8H2,1H3
InChI_3D	1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7,11H,8H2,1H3/b3-2+
AuxInfo	1/0/N:9,8,7,1,2,3,4,10,5,6,11,12/E:(4,5)(6,7)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;s8;s10;s6s9;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,3.5104,0;.866,-2.5,0;.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.366,-2.5,0;.366,-2.5,0;1.299,-3.75,0;
Duplicates	ChEBI192128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192128.sdf