CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24233 (7449)

Formula C₁₆H₂₂O₂

MW 246.35

InChIKey ZSCRTFONTNMQBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 4.333

PSA 40.46

MR 77.769

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.97353

PM7_Total_Energy_ev -2852.82377

PM7_Electronic_Energy_ev -20425.50737

PM7_Dipole_Debye 0.98015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev -0.048

PM7_COSMO_Area_square_ang 284.97

PM7_COSMO_Volue_cubic_ang 343.4

PM7_Electron_Affinity_ev 0.048

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -4.3485

PM7_Electronigativity_ev 4.3485

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 2.198517875828392

OPENEYE_Name 2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol

SMILES c1cc(c(cc1O)CC=C(C)CCC=C(C)C)O

Canonical_SMILES C/C(=CCc1cc(O)ccc1O)/CCC=C(C)C

InChI 1/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3

InChI_3D 1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+

AuxInfo 1/0/N:12,13,11,15,8,16,7,14,1,2,3,10,9,4,5,6,17,18/E:(1,2)/rA:40nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;w7;d8;s9;s10;s10;s4s7;s8;s9s15;s5;s6;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.6025,2.4976,0;3.4582,-1.005,0;3.467,1.995,0;2.5907,-1.5024,0;4.3345,2.4925,0;2.5877,-2.5024,0;1.7261,-.9998,0;1.735,2.0001,0;3.4611,-.005,0;3.4641,.995,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;3.8905,-1.2562,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.0877,-2.5039,0;2.0877,-2.5009,0;2.5863,-3.0024,0;1.4749,-1.4321,0;1.9774,-.5676,0;1.2939,-.7486,0;1.4863,2.4339,0;1.9837,1.5664,0;2.9611,-.0035,0;3.9611,-.0064,0;3.9641,.9936,0;2.9641,.9965,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI24233

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24233.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24233.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24233.sdf

Formula	C₁₆H₂₂O₂
MW	246.35
InChIKey	ZSCRTFONTNMQBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	4.333
PSA	40.46
MR	77.769
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.97353
PM7_Total_Energy_ev	-2852.82377
PM7_Electronic_Energy_ev	-20425.50737
PM7_Dipole_Debye	0.98015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	-0.048
PM7_COSMO_Area_square_ang	284.97
PM7_COSMO_Volue_cubic_ang	343.4
PM7_Electron_Affinity_ev	0.048
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-4.3485
PM7_Electronigativity_ev	4.3485
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	2.198517875828392
OPENEYE_Name	2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol
SMILES	c1cc(c(cc1O)CC=C(C)CCC=C(C)C)O
Canonical_SMILES	C/C(=CCc1cc(O)ccc1O)/CCC=C(C)C
InChI	1/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3
InChI_3D	1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+
AuxInfo	1/0/N:12,13,11,15,8,16,7,14,1,2,3,10,9,4,5,6,17,18/E:(1,2)/rA:40nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;w7;d8;s9;s10;s10;s4s7;s8;s9s15;s5;s6;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.6025,2.4976,0;3.4582,-1.005,0;3.467,1.995,0;2.5907,-1.5024,0;4.3345,2.4925,0;2.5877,-2.5024,0;1.7261,-.9998,0;1.735,2.0001,0;3.4611,-.005,0;3.4641,.995,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;3.8905,-1.2562,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.0877,-2.5039,0;2.0877,-2.5009,0;2.5863,-3.0024,0;1.4749,-1.4321,0;1.9774,-.5676,0;1.2939,-.7486,0;1.4863,2.4339,0;1.9837,1.5664,0;2.9611,-.0035,0;3.9611,-.0064,0;3.9641,.9936,0;2.9641,.9965,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI24233
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24233.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24233.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24233.sdf