CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15608 (5010)

Formula C₁₆H₂₈O₇

MW 332.39

InChIKey DQIHPEKINXOMBM-KVDFDCKENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 18

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 2.02

logP 2.5084

PSA 132.13

MR 85.5412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.83726

PM7_Total_Energy_ev -4412.77432

PM7_Electronic_Energy_ev -31700.6675

PM7_Dipole_Debye 4.16053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.107

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 380.96

PM7_COSMO_Volue_cubic_ang 422.68

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 11.107

PM7_Energy_Gap_ev 11.097

PM7_Global_Hardness_ev 5.5485

PM7_Global_Softness_ev 0.18022889069117778

PM7_Chemical_Potential_ev -5.5585

PM7_Electronigativity_ev 5.5585

PM7_Back_Donation_Energy_ev -1.387125

PM7_Electrophilicity_ev 2.7842590114445347

OPENEYE_Name (2~{S},3~{S})-2-hydroxytridecane-1,2,3-tricarboxylic acid

SMILES C(=O)(CC(C(=O)O)(C(C(=O)O)CCCCCCCCCC)O)O

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

InChI 1/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/f/h17,19,21H

InChI_3D 1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t12-,16+/m1/s1

AuxInfo 1/1/N:4,6,7,8,9,10,11,12,13,14,5,15,1,2,3,16,17,20,18,21,19,22,23/E:(17,18)(19,20)(21,22)/F:4,6,7,8,9,10,11,12,13,14,5,15,1,2,3,16,20,17,21,18,22,19,23/rA:51cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s3s5s15;d1;d2;d3;s1;s2;s3;s16;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s20;s21;s22;s23;/rC:;-2,-3.4641,0;-1.866,-1.2321,0;7.1603,-7.5981,0;-.5,-.866,0;6.2942,-7.0981,0;5.4282,-6.5981,0;4.5622,-6.0981,0;3.6962,-5.5981,0;2.8301,-5.0981,0;1.9641,-4.5981,0;1.0981,-4.0981,0;.2321,-3.5981,0;-.634,-3.0981,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.5,-4.3301,0;-1.866,-.2321,0;-.5,.866,0;-3,-3.4641,0;-2.7321,-1.7321,0;-.134,-2.2321,0;6.9103,-8.0311,0;7.4103,-7.1651,0;7.5933,-7.8481,0;-.067,-1.116,0;-.933,-.616,0;6.5442,-6.6651,0;6.0442,-7.5311,0;5.6782,-6.1651,0;5.1782,-7.0311,0;4.3122,-6.5311,0;4.8122,-5.6651,0;3.4462,-6.0311,0;3.9462,-5.1651,0;2.5801,-5.5311,0;3.0801,-4.6651,0;1.7141,-5.0311,0;2.2141,-4.1651,0;.8481,-4.5311,0;1.3481,-3.6651,0;-.0179,-4.0311,0;.4821,-3.1651,0;-.884,-3.5311,0;-.384,-2.6651,0;-1.933,-2.3481,0;-.25,1.299,0;-3.25,-3.8971,0;-3.1651,-1.4821,0;.299,-1.9821,0;

Duplicates ChEBI15608

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15608.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15608.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15608.sdf

Formula	C₁₆H₂₈O₇
MW	332.39
InChIKey	DQIHPEKINXOMBM-KVDFDCKENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	18
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	2.02
logP	2.5084
PSA	132.13
MR	85.5412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.83726
PM7_Total_Energy_ev	-4412.77432
PM7_Electronic_Energy_ev	-31700.6675
PM7_Dipole_Debye	4.16053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.107
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	380.96
PM7_COSMO_Volue_cubic_ang	422.68
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	11.107
PM7_Energy_Gap_ev	11.097
PM7_Global_Hardness_ev	5.5485
PM7_Global_Softness_ev	0.18022889069117778
PM7_Chemical_Potential_ev	-5.5585
PM7_Electronigativity_ev	5.5585
PM7_Back_Donation_Energy_ev	-1.387125
PM7_Electrophilicity_ev	2.7842590114445347
OPENEYE_Name	(2~{S},3~{S})-2-hydroxytridecane-1,2,3-tricarboxylic acid
SMILES	C(=O)(CC(C(=O)O)(C(C(=O)O)CCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCC[C@@H]([C@](C(=O)O)(CC(=O)O)O)C(=O)O
InChI	1/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/f/h17,19,21H
InChI_3D	1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t12-,16+/m1/s1
AuxInfo	1/1/N:4,6,7,8,9,10,11,12,13,14,5,15,1,2,3,16,17,20,18,21,19,22,23/E:(17,18)(19,20)(21,22)/F:4,6,7,8,9,10,11,12,13,14,5,15,1,2,3,16,20,17,21,18,22,19,23/rA:51cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s3s5s15;d1;d2;d3;s1;s2;s3;s16;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s20;s21;s22;s23;/rC:;-2,-3.4641,0;-1.866,-1.2321,0;7.1603,-7.5981,0;-.5,-.866,0;6.2942,-7.0981,0;5.4282,-6.5981,0;4.5622,-6.0981,0;3.6962,-5.5981,0;2.8301,-5.0981,0;1.9641,-4.5981,0;1.0981,-4.0981,0;.2321,-3.5981,0;-.634,-3.0981,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.5,-4.3301,0;-1.866,-.2321,0;-.5,.866,0;-3,-3.4641,0;-2.7321,-1.7321,0;-.134,-2.2321,0;6.9103,-8.0311,0;7.4103,-7.1651,0;7.5933,-7.8481,0;-.067,-1.116,0;-.933,-.616,0;6.5442,-6.6651,0;6.0442,-7.5311,0;5.6782,-6.1651,0;5.1782,-7.0311,0;4.3122,-6.5311,0;4.8122,-5.6651,0;3.4462,-6.0311,0;3.9462,-5.1651,0;2.5801,-5.5311,0;3.0801,-4.6651,0;1.7141,-5.0311,0;2.2141,-4.1651,0;.8481,-4.5311,0;1.3481,-3.6651,0;-.0179,-4.0311,0;.4821,-3.1651,0;-.884,-3.5311,0;-.384,-2.6651,0;-1.933,-2.3481,0;-.25,1.299,0;-3.25,-3.8971,0;-3.1651,-1.4821,0;.299,-1.9821,0;
Duplicates	ChEBI15608
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15608.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15608.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15608.sdf