CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178382_s0 (94520)

Formula C₁₄H₂₆O₄

MW 258.36

InChIKey CBWZQKMGWFWYMF-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 14

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.6927

PSA 74.6

MR 72.9556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.18677

PM7_Total_Energy_ev -3254.17015

PM7_Electronic_Energy_ev -20568.98557

PM7_Dipole_Debye 2.16105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.026

PM7_LUMO_Energy_ev 0.811

PM7_COSMO_Area_square_ang 333.3

PM7_COSMO_Volue_cubic_ang 354.15

PM7_Electron_Affinity_ev -0.811

PM7_Ionization_Energy_ev 11.026

PM7_Energy_Gap_ev 11.837

PM7_Global_Hardness_ev 5.9185

PM7_Global_Softness_ev 0.1689617301681169

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -1.479625

PM7_Electrophilicity_ev 2.203814839063952

OPENEYE_Name (4~{R})-4-methyltridecanedioic acid

SMILES C(=O)(CCCCCCCCC(C)CCC(=O)O)O

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

InChI 1/C14H26O4/c1-12(10-11-14(17)18)8-6-4-2-3-5-7-9-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C14H26O4/c1-12(10-11-14(17)18)8-6-4-2-3-5-7-9-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1

AuxInfo 1/1/N:3,10,9,11,8,12,6,13,4,7,5,14,1,2,15,17,16,18/E:(15,16)(17,18)/F:3,10,9,11,8,12,6,13,4,7,5,14,1,2,17,15,18,16/rA:44cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s8;s9;s10;s11;s12;s3s7s13;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s18;/rC:;6.2942,-7.0981,0;3.1962,-6.4641,0;-.5,-.866,0;5.4282,-6.5981,0;-1,-1.7321,0;4.5622,-6.0981,0;-1.5,-2.5981,0;-.634,-3.0981,0;.2321,-3.5981,0;1.0981,-4.0981,0;1.9641,-4.5981,0;2.8301,-5.0981,0;3.6962,-5.5981,0;1,0,0;7.1603,-6.5981,0;-.5,.866,0;6.2942,-8.0981,0;2.7631,-6.2141,0;3.6292,-6.7141,0;2.9462,-6.8971,0;-.933,-.616,0;-.067,-1.116,0;5.6782,-6.1651,0;5.1782,-7.0311,0;-1.433,-1.4821,0;-.567,-1.9821,0;4.8122,-5.6651,0;4.3122,-6.5311,0;-1.75,-3.0311,0;-1.933,-2.3481,0;-.384,-2.6651,0;-.884,-3.5311,0;.4821,-3.1651,0;-.0179,-4.0311,0;1.3481,-3.6651,0;.8481,-4.5311,0;1.7141,-5.0311,0;2.2141,-4.1651,0;2.5801,-5.5311,0;3.0801,-4.6651,0;3.9462,-5.1651,0;-.25,1.299,0;6.7272,-8.3481,0;

Duplicates ChEBI178382_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178382_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178382_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178382_s0.sdf

Formula	C₁₄H₂₆O₄
MW	258.36
InChIKey	CBWZQKMGWFWYMF-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	14
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.6927
PSA	74.6
MR	72.9556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.18677
PM7_Total_Energy_ev	-3254.17015
PM7_Electronic_Energy_ev	-20568.98557
PM7_Dipole_Debye	2.16105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.026
PM7_LUMO_Energy_ev	0.811
PM7_COSMO_Area_square_ang	333.3
PM7_COSMO_Volue_cubic_ang	354.15
PM7_Electron_Affinity_ev	-0.811
PM7_Ionization_Energy_ev	11.026
PM7_Energy_Gap_ev	11.837
PM7_Global_Hardness_ev	5.9185
PM7_Global_Softness_ev	0.1689617301681169
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-1.479625
PM7_Electrophilicity_ev	2.203814839063952
OPENEYE_Name	(4~{R})-4-methyltridecanedioic acid
SMILES	C(=O)(CCCCCCCCC(C)CCC(=O)O)O
Canonical_SMILES	C[C@@H](CCC(=O)O)CCCCCCCCC(=O)O
InChI	1/C14H26O4/c1-12(10-11-14(17)18)8-6-4-2-3-5-7-9-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C14H26O4/c1-12(10-11-14(17)18)8-6-4-2-3-5-7-9-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1
AuxInfo	1/1/N:3,10,9,11,8,12,6,13,4,7,5,14,1,2,15,17,16,18/E:(15,16)(17,18)/F:3,10,9,11,8,12,6,13,4,7,5,14,1,2,17,15,18,16/rA:44cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s8;s9;s10;s11;s12;s3s7s13;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s18;/rC:;6.2942,-7.0981,0;3.1962,-6.4641,0;-.5,-.866,0;5.4282,-6.5981,0;-1,-1.7321,0;4.5622,-6.0981,0;-1.5,-2.5981,0;-.634,-3.0981,0;.2321,-3.5981,0;1.0981,-4.0981,0;1.9641,-4.5981,0;2.8301,-5.0981,0;3.6962,-5.5981,0;1,0,0;7.1603,-6.5981,0;-.5,.866,0;6.2942,-8.0981,0;2.7631,-6.2141,0;3.6292,-6.7141,0;2.9462,-6.8971,0;-.933,-.616,0;-.067,-1.116,0;5.6782,-6.1651,0;5.1782,-7.0311,0;-1.433,-1.4821,0;-.567,-1.9821,0;4.8122,-5.6651,0;4.3122,-6.5311,0;-1.75,-3.0311,0;-1.933,-2.3481,0;-.384,-2.6651,0;-.884,-3.5311,0;.4821,-3.1651,0;-.0179,-4.0311,0;1.3481,-3.6651,0;.8481,-4.5311,0;1.7141,-5.0311,0;2.2141,-4.1651,0;2.5801,-5.5311,0;3.0801,-4.6651,0;3.9462,-5.1651,0;-.25,1.299,0;6.7272,-8.3481,0;
Duplicates	ChEBI178382_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178382_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178382_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178382_s0.sdf