CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2063 (449)

Formula C₁₆H₂₂O₂

MW 246.35

InChIKey RGUSQESFCCLNEG-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 -79.69414

PM7_Total_Energy_ev -2852.9305

PM7_Electronic_Energy_ev -20448.91228

PM7_Dipole_Debye 1.14066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev 0.044

PM7_COSMO_Area_square_ang 282.67

PM7_COSMO_Volue_cubic_ang 346.79

PM7_Electron_Affinity_ev -0.044

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.88

PM7_Global_Hardness_ev 4.44

PM7_Global_Softness_ev 0.22522522522522523

PM7_Chemical_Potential_ev -4.396

PM7_Electronigativity_ev 4.396

PM7_Back_Donation_Energy_ev -1.11

PM7_Electrophilicity_ev 2.176218018018018

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

SMILES c1cc(cc(c1CC=C(C)CCC=C(C)C)O)O

Canonical_SMILES C/C(=CCc1ccc(cc1O)O)/CCC=C(C)C

InChI 1/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-9-10-15(17)11-16(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)7-8-14-9-10-15(17)11-16(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;;s1;s2d3;s3d4;;;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;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-.0118,5.0052,0;-2.6054,3.4976,0;-.0148,6.0052,0;-3.4729,3.995,0;.8498,6.5078,0;-.8823,6.5027,0;-1.735,2.0001,0;-.8764,4.5027,0;-1.7409,4.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.0348,2.2463,0;.4219,4.7565,0;-3.2242,4.4288,0;-3.7217,3.5613,0;-3.9067,4.2437,0;1.1011,6.0755,0;.5985,6.9401,0;1.2821,6.7591,0;-.6335,6.9364,0;-1.131,6.0689,0;-1.316,6.7514,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-.6251,4.0704,0;-1.1276,4.935,0;-1.9922,4.4324,0;-1.4896,3.5679,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI2063

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2063.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2063.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2063.sdf

Formula	C₁₆H₂₂O₂
MW	246.35
InChIKey	RGUSQESFCCLNEG-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	-79.69414
PM7_Total_Energy_ev	-2852.9305
PM7_Electronic_Energy_ev	-20448.91228
PM7_Dipole_Debye	1.14066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	0.044
PM7_COSMO_Area_square_ang	282.67
PM7_COSMO_Volue_cubic_ang	346.79
PM7_Electron_Affinity_ev	-0.044
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.88
PM7_Global_Hardness_ev	4.44
PM7_Global_Softness_ev	0.22522522522522523
PM7_Chemical_Potential_ev	-4.396
PM7_Electronigativity_ev	4.396
PM7_Back_Donation_Energy_ev	-1.11
PM7_Electrophilicity_ev	2.176218018018018
OPENEYE_Name	4-[(2~{E})-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol
SMILES	c1cc(cc(c1CC=C(C)CCC=C(C)C)O)O
Canonical_SMILES	C/C(=CCc1ccc(cc1O)O)/CCC=C(C)C
InChI	1/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-9-10-15(17)11-16(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)7-8-14-9-10-15(17)11-16(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;;s1;s2d3;s3d4;;;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;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-.0118,5.0052,0;-2.6054,3.4976,0;-.0148,6.0052,0;-3.4729,3.995,0;.8498,6.5078,0;-.8823,6.5027,0;-1.735,2.0001,0;-.8764,4.5027,0;-1.7409,4.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.0348,2.2463,0;.4219,4.7565,0;-3.2242,4.4288,0;-3.7217,3.5613,0;-3.9067,4.2437,0;1.1011,6.0755,0;.5985,6.9401,0;1.2821,6.7591,0;-.6335,6.9364,0;-1.131,6.0689,0;-1.316,6.7514,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-.6251,4.0704,0;-1.1276,4.935,0;-1.9922,4.4324,0;-1.4896,3.5679,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI2063
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2063.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2063.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2063.sdf