CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4867 (2017)

Formula C₁₀H₁₂O

MW 148.2

InChIKey ZFMSMUAANRJZFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.4237

PSA 9.23

MR 47.04

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.84486

PM7_Total_Energy_ev -1684.6021

PM7_Electronic_Energy_ev -8837.02347

PM7_Dipole_Debye 1.29195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev 0.176

PM7_COSMO_Area_square_ang 201.66

PM7_COSMO_Volue_cubic_ang 201.51

PM7_Electron_Affinity_ev -0.176

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 9.005

PM7_Global_Hardness_ev 4.5025

PM7_Global_Softness_ev 0.2220988339811216

PM7_Chemical_Potential_ev -4.3265

PM7_Electronigativity_ev 4.3265

PM7_Back_Donation_Energy_ev -1.125625

PM7_Electrophilicity_ev 2.0786898667406994

OPENEYE_Name 1-allyl-4-methoxy-benzene

SMILES c1cc(ccc1CC=C)OC

Canonical_SMILES COc1ccc(cc1)CC=C

InChI 1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3

InChI_3D 1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3

AuxInfo 1/0/N:7,9,8,10,1,2,3,4,5,6,11/E:(5,6)(7,8)/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s5s8;s6s9;s1;s2;s3;s4;s7;s7;s8;s9;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.5,0;0,-2,0;-.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-3,0;-1.299,-2.25,0;.433,-2.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;

Duplicates ChEBI4867

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4867.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4867.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4867.sdf

Formula	C₁₀H₁₂O
MW	148.2
InChIKey	ZFMSMUAANRJZFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.4237
PSA	9.23
MR	47.04
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.84486
PM7_Total_Energy_ev	-1684.6021
PM7_Electronic_Energy_ev	-8837.02347
PM7_Dipole_Debye	1.29195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	0.176
PM7_COSMO_Area_square_ang	201.66
PM7_COSMO_Volue_cubic_ang	201.51
PM7_Electron_Affinity_ev	-0.176
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	9.005
PM7_Global_Hardness_ev	4.5025
PM7_Global_Softness_ev	0.2220988339811216
PM7_Chemical_Potential_ev	-4.3265
PM7_Electronigativity_ev	4.3265
PM7_Back_Donation_Energy_ev	-1.125625
PM7_Electrophilicity_ev	2.0786898667406994
OPENEYE_Name	1-allyl-4-methoxy-benzene
SMILES	c1cc(ccc1CC=C)OC
Canonical_SMILES	COc1ccc(cc1)CC=C
InChI	1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
InChI_3D	1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
AuxInfo	1/0/N:7,9,8,10,1,2,3,4,5,6,11/E:(5,6)(7,8)/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s5s8;s6s9;s1;s2;s3;s4;s7;s7;s8;s9;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.5,0;0,-2,0;-.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-3,0;-1.299,-2.25,0;.433,-2.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;
Duplicates	ChEBI4867
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4867.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4867.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4867.sdf