CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6877 (3108)

Formula C₁₁H₁₄O₂

MW 178.23

InChIKey NNWHUJCUHAELCL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 2.7369

PSA 18.46

MR 54.324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.91274

PM7_Total_Energy_ev -2129.52318

PM7_Electronic_Energy_ev -12016.4649

PM7_Dipole_Debye 1.1107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.231

PM7_LUMO_Energy_ev 0.094

PM7_COSMO_Area_square_ang 230.01

PM7_COSMO_Volue_cubic_ang 231.3

PM7_Electron_Affinity_ev -0.094

PM7_Ionization_Energy_ev 8.231

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.0685

PM7_Electronigativity_ev 4.0685

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 1.9883113813813813

OPENEYE_Name 1,2-dimethoxy-4-[(~{E})-prop-1-enyl]benzene

SMILES c1cc(c(cc1C=CC)OC)OC

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

InChI 1/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3

InChI_3D 1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+

AuxInfo 1/0/N:9,10,11,8,7,1,2,3,4,5,6,12,13/rA:27nCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s5s10;s6s11;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/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;3.4648,-.0063,0;-2.3886,3.3732,0;.866,3.5104,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;

Duplicates ChEBI6877;ChEBI14469;ChEBI50550

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6877.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6877.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6877.sdf

Formula	C₁₁H₁₄O₂
MW	178.23
InChIKey	NNWHUJCUHAELCL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	2.7369
PSA	18.46
MR	54.324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.91274
PM7_Total_Energy_ev	-2129.52318
PM7_Electronic_Energy_ev	-12016.4649
PM7_Dipole_Debye	1.1107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.231
PM7_LUMO_Energy_ev	0.094
PM7_COSMO_Area_square_ang	230.01
PM7_COSMO_Volue_cubic_ang	231.3
PM7_Electron_Affinity_ev	-0.094
PM7_Ionization_Energy_ev	8.231
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.0685
PM7_Electronigativity_ev	4.0685
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	1.9883113813813813
OPENEYE_Name	1,2-dimethoxy-4-[(~{E})-prop-1-enyl]benzene
SMILES	c1cc(c(cc1C=CC)OC)OC
Canonical_SMILES	C/C=C/c1ccc(c(c1)OC)OC
InChI	1/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3
InChI_3D	1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+
AuxInfo	1/0/N:9,10,11,8,7,1,2,3,4,5,6,12,13/rA:27nCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s5s10;s6s11;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/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;3.4648,-.0063,0;-2.3886,3.3732,0;.866,3.5104,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;
Duplicates	ChEBI6877;ChEBI14469;ChEBI50550
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6877.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6877.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6877.sdf