CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188707 (103005)

Formula C₂₁H₃₂O₆

MW 380.48

InChIKey WCYMJQXRLIDSAQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 4.3612

PSA 71.06

MR 105.627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.80812

PM7_Total_Energy_ev -4783.11404

PM7_Electronic_Energy_ev -40000.15568

PM7_Dipole_Debye 2.60922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 431.93

PM7_COSMO_Volue_cubic_ang 493.45

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -4.865

PM7_Electronigativity_ev 4.865

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 2.752759362642475

OPENEYE_Name ethyl 2-(2,3,4-trimethoxy-6-octanoyl-phenyl)acetate

SMILES c1c(c(c(c(c1OC)OC)OC)CC(=O)OCC)C(=O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)c1cc(OC)c(c(c1CC(=O)OCC)OC)OC

InChI 1/C21H32O6/c1-6-8-9-10-11-12-17(22)15-13-18(24-3)21(26-5)20(25-4)16(15)14-19(23)27-7-2/h13H,6-12,14H2,1-5H3

InChI_3D 1S/C21H32O6/c1-6-8-9-10-11-12-17(22)15-13-18(24-3)21(26-5)20(25-4)16(15)14-19(23)27-7-2/h13H,6-12,14H2,1-5H3

AuxInfo 1/0/N:9,10,11,12,13,16,21,18,20,19,17,15,1,14,2,3,7,4,8,5,6,22,23,24,25,26,27/rA:59nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;;;;;;;s3s8;s7;s9;s15;s16;s17;s18s19;s10;d7;d8;s4s11;s5s12;s6s13;s8s21;s1;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;2.5981,-.505,0;-6.0622,-4.5,0;5.1954,-1.0088,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;1.7328,-.0038,0;-.866,-1.5,0;-5.1962,-4,0;-1.7321,-2,0;-4.3301,-3.5,0;-2.5981,-2.5,0;-3.4641,-3,0;4.3301,-.5075,0;.866,-1.5,0;2.5966,-1.505,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;3.4648,-.0063,0;-1.3001,.2469,0;-6.3122,-4.067,0;-5.8122,-4.933,0;-6.4952,-4.75,0;5.4461,-.5761,0;4.9448,-1.4414,0;5.6281,-1.2594,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;-.616,-1.933,0;-1.116,-1.067,0;-4.9462,-4.433,0;-5.4462,-3.567,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-4.0801,-3.933,0;-4.5801,-3.067,0;-2.3481,-2.933,0;-2.8481,-2.067,0;-3.2141,-3.433,0;-3.7141,-2.567,0;4.5808,-.0749,0;4.0795,-.9402,0;

Duplicates ChEBI188707

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188707.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188707.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188707.sdf

Formula	C₂₁H₃₂O₆
MW	380.48
InChIKey	WCYMJQXRLIDSAQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	4.3612
PSA	71.06
MR	105.627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.80812
PM7_Total_Energy_ev	-4783.11404
PM7_Electronic_Energy_ev	-40000.15568
PM7_Dipole_Debye	2.60922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	431.93
PM7_COSMO_Volue_cubic_ang	493.45
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-4.865
PM7_Electronigativity_ev	4.865
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	2.752759362642475
OPENEYE_Name	ethyl 2-(2,3,4-trimethoxy-6-octanoyl-phenyl)acetate
SMILES	c1c(c(c(c(c1OC)OC)OC)CC(=O)OCC)C(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)c1cc(OC)c(c(c1CC(=O)OCC)OC)OC
InChI	1/C21H32O6/c1-6-8-9-10-11-12-17(22)15-13-18(24-3)21(26-5)20(25-4)16(15)14-19(23)27-7-2/h13H,6-12,14H2,1-5H3
InChI_3D	1S/C21H32O6/c1-6-8-9-10-11-12-17(22)15-13-18(24-3)21(26-5)20(25-4)16(15)14-19(23)27-7-2/h13H,6-12,14H2,1-5H3
AuxInfo	1/0/N:9,10,11,12,13,16,21,18,20,19,17,15,1,14,2,3,7,4,8,5,6,22,23,24,25,26,27/rA:59nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;;;;;;;s3s8;s7;s9;s15;s16;s17;s18s19;s10;d7;d8;s4s11;s5s12;s6s13;s8s21;s1;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;2.5981,-.505,0;-6.0622,-4.5,0;5.1954,-1.0088,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;1.7328,-.0038,0;-.866,-1.5,0;-5.1962,-4,0;-1.7321,-2,0;-4.3301,-3.5,0;-2.5981,-2.5,0;-3.4641,-3,0;4.3301,-.5075,0;.866,-1.5,0;2.5966,-1.505,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;3.4648,-.0063,0;-1.3001,.2469,0;-6.3122,-4.067,0;-5.8122,-4.933,0;-6.4952,-4.75,0;5.4461,-.5761,0;4.9448,-1.4414,0;5.6281,-1.2594,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;-.616,-1.933,0;-1.116,-1.067,0;-4.9462,-4.433,0;-5.4462,-3.567,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-4.0801,-3.933,0;-4.5801,-3.067,0;-2.3481,-2.933,0;-2.8481,-2.067,0;-3.2141,-3.433,0;-3.7141,-2.567,0;4.5808,-.0749,0;4.0795,-.9402,0;
Duplicates	ChEBI188707
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188707.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188707.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188707.sdf