CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08492 (8099)

Formula C₁₇H₂₀O₂

MW 256.34

InChIKey KRDSGPLHVQJFLM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.2

logP 4.1063

PSA 37.3

MR 79.8888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.56511

PM7_Total_Energy_ev -2947.85063

PM7_Electronic_Energy_ev -18806.66592

PM7_Dipole_Debye 2.1356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.413

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 333.63

PM7_COSMO_Volue_cubic_ang 343.38

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 9.413

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -5.109

PM7_Electronigativity_ev 5.109

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 3.032281714684015

OPENEYE_Name (~{E})-3-(2-oct-1-ynylphenyl)prop-2-enoic acid

SMILES C(#CCCCCCC)c1ccccc1C=CC(=O)O

Canonical_SMILES CCCCCCC#Cc1ccccc1/C=C/C(=O)O

InChI 1/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+

AuxInfo 1/1/N:12,14,16,17,15,13,2,3,4,1,5,6,9,10,7,8,11,18,19/E:(18,19)/F:12,14,16,17,15,13,2,3,4,1,5,6,9,10,7,8,11,19,18/rA:39nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;s1d5;d6s7;s8;w9;s10;;s2;s12;s13;s14;s15s16;d11;s11;s3;s4;s5;s6;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:1.735,2.0001,0;2.6025,2.4976,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;7.8075,5.4822,0;3.47,2.995,0;6.94,4.9848,0;4.3375,3.4925,0;6.0725,4.4874,0;5.205,3.9899,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;8.0562,5.0485,0;7.5588,5.916,0;8.2412,5.731,0;3.7187,2.5613,0;3.2213,3.4288,0;6.6913,5.4185,0;7.1887,4.5511,0;4.5862,3.0587,0;4.0888,3.9262,0;5.8238,4.9211,0;6.3212,4.0536,0;5.4537,3.5562,0;4.9563,4.4237,0;-1.7321,5.5104,0;

Duplicates DB08492

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08492.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08492.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08492.sdf

Formula	C₁₇H₂₀O₂
MW	256.34
InChIKey	KRDSGPLHVQJFLM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.2
logP	4.1063
PSA	37.3
MR	79.8888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.56511
PM7_Total_Energy_ev	-2947.85063
PM7_Electronic_Energy_ev	-18806.66592
PM7_Dipole_Debye	2.1356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.413
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	333.63
PM7_COSMO_Volue_cubic_ang	343.38
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	9.413
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-5.109
PM7_Electronigativity_ev	5.109
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	3.032281714684015
OPENEYE_Name	(~{E})-3-(2-oct-1-ynylphenyl)prop-2-enoic acid
SMILES	C(#CCCCCCC)c1ccccc1C=CC(=O)O
Canonical_SMILES	CCCCCCC#Cc1ccccc1/C=C/C(=O)O
InChI	1/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+
AuxInfo	1/1/N:12,14,16,17,15,13,2,3,4,1,5,6,9,10,7,8,11,18,19/E:(18,19)/F:12,14,16,17,15,13,2,3,4,1,5,6,9,10,7,8,11,19,18/rA:39nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;s1d5;d6s7;s8;w9;s10;;s2;s12;s13;s14;s15s16;d11;s11;s3;s4;s5;s6;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:1.735,2.0001,0;2.6025,2.4976,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;7.8075,5.4822,0;3.47,2.995,0;6.94,4.9848,0;4.3375,3.4925,0;6.0725,4.4874,0;5.205,3.9899,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;8.0562,5.0485,0;7.5588,5.916,0;8.2412,5.731,0;3.7187,2.5613,0;3.2213,3.4288,0;6.6913,5.4185,0;7.1887,4.5511,0;4.5862,3.0587,0;4.0888,3.9262,0;5.8238,4.9211,0;6.3212,4.0536,0;5.4537,3.5562,0;4.9563,4.4237,0;-1.7321,5.5104,0;
Duplicates	DB08492
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08492.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08492.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08492.sdf