CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188362 (102694)

Formula C₁₂H₂₂O

MW 182.31

InChIKey LOUIMJFJROISMD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.7156

PSA 9.23

MR 59.935

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.40393

PM7_Total_Energy_ev -2066.13197

PM7_Electronic_Energy_ev -13258.03234

PM7_Dipole_Debye 1.72425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev 1.121

PM7_COSMO_Area_square_ang 255.9

PM7_COSMO_Volue_cubic_ang 278.7

PM7_Electron_Affinity_ev -1.121

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 10.275

PM7_Global_Hardness_ev 5.1375

PM7_Global_Softness_ev 0.19464720194647203

PM7_Chemical_Potential_ev -4.0165

PM7_Electronigativity_ev 4.0165

PM7_Back_Donation_Energy_ev -1.284375

PM7_Electrophilicity_ev 1.5700508272506082

OPENEYE_Name (2~{Z})-1-ethoxy-3,7-dimethyl-octa-2,6-diene

SMILES C(=C(C)C)CCC(=CCOCC)C

Canonical_SMILES CCOC/C=C(CCC=C(C)C)/C

InChI 1/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3

InChI_3D 1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-

AuxInfo 1/0/N:8,5,6,7,12,9,1,11,2,10,3,4,13/E:(2,3)/rA:35nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s3;s3;s4;;s1;s2;s4s9;s8;s10s12;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;3,3.4641,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;2,3.4641,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;3,2.9641,0;3,3.9641,0;3.5,3.4641,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;2,3.9641,0;2,2.9641,0;

Duplicates ChEBI188362;ChEBI188363

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188362.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188362.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188362.sdf

Formula	C₁₂H₂₂O
MW	182.31
InChIKey	LOUIMJFJROISMD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.7156
PSA	9.23
MR	59.935
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.40393
PM7_Total_Energy_ev	-2066.13197
PM7_Electronic_Energy_ev	-13258.03234
PM7_Dipole_Debye	1.72425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	1.121
PM7_COSMO_Area_square_ang	255.9
PM7_COSMO_Volue_cubic_ang	278.7
PM7_Electron_Affinity_ev	-1.121
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	10.275
PM7_Global_Hardness_ev	5.1375
PM7_Global_Softness_ev	0.19464720194647203
PM7_Chemical_Potential_ev	-4.0165
PM7_Electronigativity_ev	4.0165
PM7_Back_Donation_Energy_ev	-1.284375
PM7_Electrophilicity_ev	1.5700508272506082
OPENEYE_Name	(2~{Z})-1-ethoxy-3,7-dimethyl-octa-2,6-diene
SMILES	C(=C(C)C)CCC(=CCOCC)C
Canonical_SMILES	CCOC/C=C(CCC=C(C)C)/C
InChI	1/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3
InChI_3D	1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-
AuxInfo	1/0/N:8,5,6,7,12,9,1,11,2,10,3,4,13/E:(2,3)/rA:35nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s3;s3;s4;;s1;s2;s4s9;s8;s10s12;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;3,3.4641,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;2,3.4641,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;3,2.9641,0;3,3.9641,0;3.5,3.4641,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;2,3.9641,0;2,2.9641,0;
Duplicates	ChEBI188362;ChEBI188363
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188362.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188362.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188362.sdf