CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4771 (1940)

Formula C₁₂H₁₆O₃

MW 208.26

InChIKey BPLQKQKXWHCZSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 2.4409

PSA 27.69

MR 60.024

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.9996

PM7_Total_Energy_ev -2574.03363

PM7_Electronic_Energy_ev -15817.2624

PM7_Dipole_Debye 2.62869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev 0.218

PM7_COSMO_Area_square_ang 256.48

PM7_COSMO_Volue_cubic_ang 267.73

PM7_Electron_Affinity_ev -0.218

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 9.011

PM7_Global_Hardness_ev 4.5055

PM7_Global_Softness_ev 0.2219509488403063

PM7_Chemical_Potential_ev -4.2875

PM7_Electronigativity_ev 4.2875

PM7_Back_Donation_Energy_ev -1.126375

PM7_Electrophilicity_ev 2.0400239984463435

OPENEYE_Name 5-allyl-1,2,3-trimethoxy-benzene

SMILES c1c(cc(c(c1OC)OC)OC)CC=C

Canonical_SMILES C=CCc1cc(OC)c(c(c1)OC)OC

InChI 1/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3

InChI_3D 1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3

AuxInfo 1/0/N:7,9,10,11,8,12,1,2,3,4,5,6,13,14,15/E:(2,3)(7,8)(10,11)(13,14)/rA:31nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;;;;s3s8;s4s9;s5s10;s6s11;s1;s2;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/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;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.866,-3,0;-1.299,-2.25,0;.433,-2.25,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.5,-1,0;-.5,-1,0;

Duplicates ChEBI4771

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4771.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4771.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4771.sdf

Formula	C₁₂H₁₆O₃
MW	208.26
InChIKey	BPLQKQKXWHCZSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	2.4409
PSA	27.69
MR	60.024
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.9996
PM7_Total_Energy_ev	-2574.03363
PM7_Electronic_Energy_ev	-15817.2624
PM7_Dipole_Debye	2.62869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	0.218
PM7_COSMO_Area_square_ang	256.48
PM7_COSMO_Volue_cubic_ang	267.73
PM7_Electron_Affinity_ev	-0.218
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	9.011
PM7_Global_Hardness_ev	4.5055
PM7_Global_Softness_ev	0.2219509488403063
PM7_Chemical_Potential_ev	-4.2875
PM7_Electronigativity_ev	4.2875
PM7_Back_Donation_Energy_ev	-1.126375
PM7_Electrophilicity_ev	2.0400239984463435
OPENEYE_Name	5-allyl-1,2,3-trimethoxy-benzene
SMILES	c1c(cc(c(c1OC)OC)OC)CC=C
Canonical_SMILES	C=CCc1cc(OC)c(c(c1)OC)OC
InChI	1/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
InChI_3D	1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
AuxInfo	1/0/N:7,9,10,11,8,12,1,2,3,4,5,6,13,14,15/E:(2,3)(7,8)(10,11)(13,14)/rA:31nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;;;;s3s8;s4s9;s5s10;s6s11;s1;s2;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/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;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.866,-3,0;-1.299,-2.25,0;.433,-2.25,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.5,-1,0;-.5,-1,0;
Duplicates	ChEBI4771
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4771.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4771.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4771.sdf