CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182033 (97330)

Formula C₂₀H₃₀O₅

MW 350.45

InChIKey BLLVLMYXVKOFGW-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 4.3748

PSA 72.83

MR 98.6788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.72704

PM7_Total_Energy_ev -4339.52899

PM7_Electronic_Energy_ev -33800.07574

PM7_Dipole_Debye 0.94164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev 0.227

PM7_COSMO_Area_square_ang 405.61

PM7_COSMO_Volue_cubic_ang 465.62

PM7_Electron_Affinity_ev -0.227

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 9.203

PM7_Global_Hardness_ev 4.6015

PM7_Global_Softness_ev 0.21732043898728676

PM7_Chemical_Potential_ev -4.3745

PM7_Electronigativity_ev 4.3745

PM7_Back_Donation_Energy_ev -1.150375

PM7_Electrophilicity_ev 2.079349152450288

OPENEYE_Name 8-[3-(2-ethoxy-1,1-dimethyl-2-oxo-ethoxy)phenyl]octanoic acid

SMILES c1cc(cc(c1)OC(C(=O)OCC)(C)C)CCCCCCCC(=O)O

Canonical_SMILES CCOC(=O)C(Oc1cccc(c1)CCCCCCCC(=O)O)(C)C

InChI 1/C20H30O5/c1-4-24-19(23)20(2,3)25-17-13-10-12-16(15-17)11-8-6-5-7-9-14-18(21)22/h10,12-13,15H,4-9,11,14H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H30O5/c1-4-24-19(23)20(2,3)25-17-13-10-12-16(15-17)11-8-6-5-7-9-14-18(21)22/h10,12-13,15H,4-9,11,14H2,1-3H3,(H,21,22)

AuxInfo 1/1/N:9,10,11,19,18,16,17,14,15,1,12,2,3,13,4,5,6,7,8,20,21,23,22,25,24/E:(2,3)(21,22)/F:9,10,11,19,18,16,17,14,15,1,12,2,3,13,4,5,6,7,8,20,23,21,22,25,24/E:(2,3)/rA:55nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;s5;s7;s12;s13;s14;s15;s16s17;s9;s8s10s11;d7;d8;s7;s6s20;s8s19;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;7.7899,-3.5125,0;-1.7321,4.0104,0;-4.3301,4.5104,0;-.366,4.3764,0;-1.366,2.6444,0;1.7328,-.0038,0;6.9246,-3.0113,0;2.5981,-.505,0;6.0593,-2.51,0;3.4634,-1.0063,0;5.194,-2.0088,0;4.3287,-1.5075,0;-3.4641,4.0104,0;-.866,3.5104,0;7.7884,-4.5125,0;-1.7321,5.0104,0;8.6566,-3.0138,0;0,3.0104,0;-2.5981,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0801,4.9434,0;-4.5801,4.0774,0;-4.7631,4.7604,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-.933,2.3944,0;-1.799,2.8944,0;-1.616,2.2114,0;1.9834,.4289,0;1.4822,-.4364,0;6.674,-3.4439,0;7.1752,-2.5786,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8087,-2.9427,0;6.3099,-2.0774,0;3.714,-.5736,0;3.2128,-1.4389,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5793,-1.0749,0;4.0781,-1.9402,0;-3.2141,4.4434,0;-3.7141,3.5774,0;9.0893,-3.2644,0;

Duplicates ChEBI182033

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182033.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182033.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182033.sdf

Formula	C₂₀H₃₀O₅
MW	350.45
InChIKey	BLLVLMYXVKOFGW-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	4.3748
PSA	72.83
MR	98.6788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.72704
PM7_Total_Energy_ev	-4339.52899
PM7_Electronic_Energy_ev	-33800.07574
PM7_Dipole_Debye	0.94164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	0.227
PM7_COSMO_Area_square_ang	405.61
PM7_COSMO_Volue_cubic_ang	465.62
PM7_Electron_Affinity_ev	-0.227
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	9.203
PM7_Global_Hardness_ev	4.6015
PM7_Global_Softness_ev	0.21732043898728676
PM7_Chemical_Potential_ev	-4.3745
PM7_Electronigativity_ev	4.3745
PM7_Back_Donation_Energy_ev	-1.150375
PM7_Electrophilicity_ev	2.079349152450288
OPENEYE_Name	8-[3-(2-ethoxy-1,1-dimethyl-2-oxo-ethoxy)phenyl]octanoic acid
SMILES	c1cc(cc(c1)OC(C(=O)OCC)(C)C)CCCCCCCC(=O)O
Canonical_SMILES	CCOC(=O)C(Oc1cccc(c1)CCCCCCCC(=O)O)(C)C
InChI	1/C20H30O5/c1-4-24-19(23)20(2,3)25-17-13-10-12-16(15-17)11-8-6-5-7-9-14-18(21)22/h10,12-13,15H,4-9,11,14H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H30O5/c1-4-24-19(23)20(2,3)25-17-13-10-12-16(15-17)11-8-6-5-7-9-14-18(21)22/h10,12-13,15H,4-9,11,14H2,1-3H3,(H,21,22)
AuxInfo	1/1/N:9,10,11,19,18,16,17,14,15,1,12,2,3,13,4,5,6,7,8,20,21,23,22,25,24/E:(2,3)(21,22)/F:9,10,11,19,18,16,17,14,15,1,12,2,3,13,4,5,6,7,8,20,23,21,22,25,24/E:(2,3)/rA:55nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;s5;s7;s12;s13;s14;s15;s16s17;s9;s8s10s11;d7;d8;s7;s6s20;s8s19;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;7.7899,-3.5125,0;-1.7321,4.0104,0;-4.3301,4.5104,0;-.366,4.3764,0;-1.366,2.6444,0;1.7328,-.0038,0;6.9246,-3.0113,0;2.5981,-.505,0;6.0593,-2.51,0;3.4634,-1.0063,0;5.194,-2.0088,0;4.3287,-1.5075,0;-3.4641,4.0104,0;-.866,3.5104,0;7.7884,-4.5125,0;-1.7321,5.0104,0;8.6566,-3.0138,0;0,3.0104,0;-2.5981,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0801,4.9434,0;-4.5801,4.0774,0;-4.7631,4.7604,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-.933,2.3944,0;-1.799,2.8944,0;-1.616,2.2114,0;1.9834,.4289,0;1.4822,-.4364,0;6.674,-3.4439,0;7.1752,-2.5786,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8087,-2.9427,0;6.3099,-2.0774,0;3.714,-.5736,0;3.2128,-1.4389,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5793,-1.0749,0;4.0781,-1.9402,0;-3.2141,4.4434,0;-3.7141,3.5774,0;9.0893,-3.2644,0;
Duplicates	ChEBI182033
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182033.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182033.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182033.sdf