CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15615 (5020)

Formula C₁₇H₃₀O₇

MW 346.42

InChIKey QFOFNCNFUGQWTO-DYPQJJKTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 19

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.8985

PSA 132.13

MR 90.3482

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.8427

PM7_Total_Energy_ev -4562.89155

PM7_Electronic_Energy_ev -33403.79434

PM7_Dipole_Debye 3.04602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.109

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 403.09

PM7_COSMO_Volue_cubic_ang 443.25

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 11.109

PM7_Energy_Gap_ev 11.012

PM7_Global_Hardness_ev 5.506

PM7_Global_Softness_ev 0.18162005085361424

PM7_Chemical_Potential_ev -5.603

PM7_Electronigativity_ev 5.603

PM7_Back_Donation_Energy_ev -1.3765

PM7_Electrophilicity_ev 2.850854431529241

OPENEYE_Name (3~{S},4~{S})-3-hydroxytetradecane-1,3,4-tricarboxylic acid

SMILES C(=O)(CCC(C(=O)O)(C(C(=O)O)CCCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCCC[C@@H]([C@](C(=O)O)(CCC(=O)O)O)C(=O)O

InChI 1/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/f/h18,20,22H

InChI_3D 1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t13-,17+/m1/s1

AuxInfo 1/1/N:4,6,8,9,10,11,12,13,14,15,5,7,16,1,2,3,17,18,21,19,22,20,23,24/E:(18,19)(20,21)(22,23)/F:4,6,8,9,10,11,12,13,14,15,5,7,16,1,2,3,17,21,18,22,19,23,20,24/rA:54cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s2s15;s3s7s16;d1;d2;d3;s1;s2;s3;s17;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s21;s22;s23;s24;/rC:;-2.5,-4.3301,0;-.634,-3.0981,0;-10.6603,1.5359,0;-.5,-.866,0;-9.7942,1.0359,0;-1,-1.7321,0;-8.9282,.5359,0;-8.0622,.0359,0;-7.1962,-.4641,0;-6.3301,-.9641,0;-5.4641,-1.4641,0;-4.5981,-1.9641,0;-3.7321,-2.4641,0;-2.866,-2.9641,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-3.5,-4.3301,0;.2321,-2.5981,0;-.5,.866,0;-2,-5.1962,0;-.634,-4.0981,0;-2.366,-2.0981,0;-10.4103,1.9689,0;-10.9103,1.1029,0;-11.0933,1.7859,0;-.933,-.616,0;-.067,-1.116,0;-10.0442,.6029,0;-9.5442,1.4689,0;-1.433,-1.4821,0;-.567,-1.9821,0;-9.1782,.1029,0;-8.6782,.9689,0;-8.3122,-.3971,0;-7.8122,.4689,0;-7.4462,-.8971,0;-6.9462,-.0311,0;-6.5801,-1.3971,0;-6.0801,-.5311,0;-5.7141,-1.8971,0;-5.2141,-1.0311,0;-4.8481,-2.3971,0;-4.3481,-1.5311,0;-3.9821,-2.8971,0;-3.4821,-2.0311,0;-3.116,-3.3971,0;-2.616,-2.5311,0;-1.567,-3.7141,0;-.25,1.299,0;-2.25,-5.6292,0;-.201,-4.3481,0;-2.366,-1.5981,0;

Duplicates ChEBI15615

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15615.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15615.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15615.sdf

Formula	C₁₇H₃₀O₇
MW	346.42
InChIKey	QFOFNCNFUGQWTO-DYPQJJKTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	19
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.8985
PSA	132.13
MR	90.3482
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.8427
PM7_Total_Energy_ev	-4562.89155
PM7_Electronic_Energy_ev	-33403.79434
PM7_Dipole_Debye	3.04602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.109
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	403.09
PM7_COSMO_Volue_cubic_ang	443.25
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	11.109
PM7_Energy_Gap_ev	11.012
PM7_Global_Hardness_ev	5.506
PM7_Global_Softness_ev	0.18162005085361424
PM7_Chemical_Potential_ev	-5.603
PM7_Electronigativity_ev	5.603
PM7_Back_Donation_Energy_ev	-1.3765
PM7_Electrophilicity_ev	2.850854431529241
OPENEYE_Name	(3~{S},4~{S})-3-hydroxytetradecane-1,3,4-tricarboxylic acid
SMILES	C(=O)(CCC(C(=O)O)(C(C(=O)O)CCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCC[C@@H]([C@](C(=O)O)(CCC(=O)O)O)C(=O)O
InChI	1/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/f/h18,20,22H
InChI_3D	1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t13-,17+/m1/s1
AuxInfo	1/1/N:4,6,8,9,10,11,12,13,14,15,5,7,16,1,2,3,17,18,21,19,22,20,23,24/E:(18,19)(20,21)(22,23)/F:4,6,8,9,10,11,12,13,14,15,5,7,16,1,2,3,17,21,18,22,19,23,20,24/rA:54cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s2s15;s3s7s16;d1;d2;d3;s1;s2;s3;s17;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s21;s22;s23;s24;/rC:;-2.5,-4.3301,0;-.634,-3.0981,0;-10.6603,1.5359,0;-.5,-.866,0;-9.7942,1.0359,0;-1,-1.7321,0;-8.9282,.5359,0;-8.0622,.0359,0;-7.1962,-.4641,0;-6.3301,-.9641,0;-5.4641,-1.4641,0;-4.5981,-1.9641,0;-3.7321,-2.4641,0;-2.866,-2.9641,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-3.5,-4.3301,0;.2321,-2.5981,0;-.5,.866,0;-2,-5.1962,0;-.634,-4.0981,0;-2.366,-2.0981,0;-10.4103,1.9689,0;-10.9103,1.1029,0;-11.0933,1.7859,0;-.933,-.616,0;-.067,-1.116,0;-10.0442,.6029,0;-9.5442,1.4689,0;-1.433,-1.4821,0;-.567,-1.9821,0;-9.1782,.1029,0;-8.6782,.9689,0;-8.3122,-.3971,0;-7.8122,.4689,0;-7.4462,-.8971,0;-6.9462,-.0311,0;-6.5801,-1.3971,0;-6.0801,-.5311,0;-5.7141,-1.8971,0;-5.2141,-1.0311,0;-4.8481,-2.3971,0;-4.3481,-1.5311,0;-3.9821,-2.8971,0;-3.4821,-2.0311,0;-3.116,-3.3971,0;-2.616,-2.5311,0;-1.567,-3.7141,0;-.25,1.299,0;-2.25,-5.6292,0;-.201,-4.3481,0;-2.366,-1.5981,0;
Duplicates	ChEBI15615
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15615.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15615.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15615.sdf