CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16102 (12829)

Formula C₁₈H₂₄O

MW 256.39

InChIKey LFYJSSARVMHQJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 5.3441

PSA 20.23

MR 85.418

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.44547

PM7_Total_Energy_ev -2829.38192

PM7_Electronic_Energy_ev -20471.75455

PM7_Dipole_Debye 0.62606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev 0.01

PM7_COSMO_Area_square_ang 325.47

PM7_COSMO_Volue_cubic_ang 368.64

PM7_Electron_Affinity_ev -0.01

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 8.852

PM7_Global_Hardness_ev 4.426

PM7_Global_Softness_ev 0.22593764121102575

PM7_Chemical_Potential_ev -4.416

PM7_Electronigativity_ev 4.416

PM7_Back_Donation_Energy_ev -1.1065

PM7_Electrophilicity_ev 2.2030112968820608

OPENEYE_Name 4-[(1~{E},3~{S})-3,7-dimethyl-3-vinyl-octa-1,6-dienyl]phenol

SMILES c1cc(ccc1C=CC(C=C)(C)CCC=C(C)C)O

Canonical_SMILES C=C[C@@](/C=C/c1ccc(cc1)O)(CCC=C(C)C)C

InChI 1/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3

InChI_3D 1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1

AuxInfo 1/0/N:7,13,14,15,9,16,11,1,2,3,4,8,17,10,12,5,6,18,19/E:(2,3)(8,9)(10,11)/rA:43cCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;d7;w8;;d11;s12;s12;;s11;s16;s9s10s15s17;s6;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-4,0;0,-1,0;.866,-3.5,0;.866,-1.5,0;3.866,-2.5,0;4.366,-3.366,0;5.366,-3.366,0;3.866,-4.2321,0;-.134,-2.5,0;2.866,-2.5,0;1.866,-2.5,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-3.75,0;0,-4.5,0;-.433,-1.25,0;1.299,-3.75,0;1.299,-1.25,0;4.116,-2.067,0;5.366,-2.866,0;5.366,-3.866,0;5.866,-3.366,0;3.433,-3.9821,0;4.299,-4.4821,0;3.616,-4.6651,0;-.134,-3,0;-.134,-2,0;-.634,-2.5,0;2.866,-3,0;2.866,-2,0;1.866,-3,0;1.866,-2,0;-.433,3.2604,0;

Duplicates DB16102

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16102.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16102.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16102.sdf

Formula	C₁₈H₂₄O
MW	256.39
InChIKey	LFYJSSARVMHQJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	5.3441
PSA	20.23
MR	85.418
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.44547
PM7_Total_Energy_ev	-2829.38192
PM7_Electronic_Energy_ev	-20471.75455
PM7_Dipole_Debye	0.62606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	0.01
PM7_COSMO_Area_square_ang	325.47
PM7_COSMO_Volue_cubic_ang	368.64
PM7_Electron_Affinity_ev	-0.01
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	8.852
PM7_Global_Hardness_ev	4.426
PM7_Global_Softness_ev	0.22593764121102575
PM7_Chemical_Potential_ev	-4.416
PM7_Electronigativity_ev	4.416
PM7_Back_Donation_Energy_ev	-1.1065
PM7_Electrophilicity_ev	2.2030112968820608
OPENEYE_Name	4-[(1~{E},3~{S})-3,7-dimethyl-3-vinyl-octa-1,6-dienyl]phenol
SMILES	c1cc(ccc1C=CC(C=C)(C)CCC=C(C)C)O
Canonical_SMILES	C=C[C@@](/C=C/c1ccc(cc1)O)(CCC=C(C)C)C
InChI	1/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3
InChI_3D	1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1
AuxInfo	1/0/N:7,13,14,15,9,16,11,1,2,3,4,8,17,10,12,5,6,18,19/E:(2,3)(8,9)(10,11)/rA:43cCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;d7;w8;;d11;s12;s12;;s11;s16;s9s10s15s17;s6;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-4,0;0,-1,0;.866,-3.5,0;.866,-1.5,0;3.866,-2.5,0;4.366,-3.366,0;5.366,-3.366,0;3.866,-4.2321,0;-.134,-2.5,0;2.866,-2.5,0;1.866,-2.5,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-3.75,0;0,-4.5,0;-.433,-1.25,0;1.299,-3.75,0;1.299,-1.25,0;4.116,-2.067,0;5.366,-2.866,0;5.366,-3.866,0;5.866,-3.366,0;3.433,-3.9821,0;4.299,-4.4821,0;3.616,-4.6651,0;-.134,-3,0;-.134,-2,0;-.634,-2.5,0;2.866,-3,0;2.866,-2,0;1.866,-3,0;1.866,-2,0;-.433,3.2604,0;
Duplicates	DB16102
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16102.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16102.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16102.sdf