CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178381_s0 (94519)

Formula C₁₄H₂₆O₄

MW 258.36

InChIKey XGGBLUZXXAOZCR-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 9

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 -239.16653

PM7_Total_Energy_ev -3254.17668

PM7_Electronic_Energy_ev -20465.07749

PM7_Dipole_Debye 1.86681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.077

PM7_LUMO_Energy_ev 0.795

PM7_COSMO_Area_square_ang 335.1

PM7_COSMO_Volue_cubic_ang 352.87

PM7_Electron_Affinity_ev -0.795

PM7_Ionization_Energy_ev 11.077

PM7_Energy_Gap_ev 11.872

PM7_Global_Hardness_ev 5.936

PM7_Global_Softness_ev 0.16846361185983827

PM7_Chemical_Potential_ev -5.141

PM7_Electronigativity_ev 5.141

PM7_Back_Donation_Energy_ev -1.484

PM7_Electrophilicity_ev 2.226236607142857

OPENEYE_Name (3~{R})-3-methyltridecanedioic acid

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

Canonical_SMILES OC(=O)CCCCCCCCC[C@H](CC(=O)O)C

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

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

AuxInfo 1/1/N:3,9,10,8,11,7,12,6,13,4,5,14,1,2,15,17,16,18/E:(15,16)(17,18)/F:3,9,10,8,11,7,12,6,13,4,5,14,1,2,17,15,18,16/rA:44cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s3s5s13;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,-10.3923,0;-5.866,-8.1603,0;-.5,-.866,0;-5.5,-9.5263,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;1,0,0;-5.5,-11.2583,0;-.5,.866,0;-7,-10.3923,0;-5.616,-7.7272,0;-6.116,-8.5933,0;-6.299,-7.9103,0;-.067,-1.116,0;-.933,-.616,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.567,-8.9103,0;-.25,1.299,0;-7.25,-10.8253,0;

Duplicates ChEBI178381_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178381_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178381_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178381_s0.sdf

Formula	C₁₄H₂₆O₄
MW	258.36
InChIKey	XGGBLUZXXAOZCR-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	9
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	-239.16653
PM7_Total_Energy_ev	-3254.17668
PM7_Electronic_Energy_ev	-20465.07749
PM7_Dipole_Debye	1.86681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.077
PM7_LUMO_Energy_ev	0.795
PM7_COSMO_Area_square_ang	335.1
PM7_COSMO_Volue_cubic_ang	352.87
PM7_Electron_Affinity_ev	-0.795
PM7_Ionization_Energy_ev	11.077
PM7_Energy_Gap_ev	11.872
PM7_Global_Hardness_ev	5.936
PM7_Global_Softness_ev	0.16846361185983827
PM7_Chemical_Potential_ev	-5.141
PM7_Electronigativity_ev	5.141
PM7_Back_Donation_Energy_ev	-1.484
PM7_Electrophilicity_ev	2.226236607142857
OPENEYE_Name	(3~{R})-3-methyltridecanedioic acid
SMILES	C(=O)(CCCCCCCCCC(C)CC(=O)O)O
Canonical_SMILES	OC(=O)CCCCCCCCC[C@H](CC(=O)O)C
InChI	1/C14H26O4/c1-12(11-14(17)18)9-7-5-3-2-4-6-8-10-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C14H26O4/c1-12(11-14(17)18)9-7-5-3-2-4-6-8-10-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1
AuxInfo	1/1/N:3,9,10,8,11,7,12,6,13,4,5,14,1,2,15,17,16,18/E:(15,16)(17,18)/F:3,9,10,8,11,7,12,6,13,4,5,14,1,2,17,15,18,16/rA:44cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s3s5s13;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,-10.3923,0;-5.866,-8.1603,0;-.5,-.866,0;-5.5,-9.5263,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;1,0,0;-5.5,-11.2583,0;-.5,.866,0;-7,-10.3923,0;-5.616,-7.7272,0;-6.116,-8.5933,0;-6.299,-7.9103,0;-.067,-1.116,0;-.933,-.616,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.567,-8.9103,0;-.25,1.299,0;-7.25,-10.8253,0;
Duplicates	ChEBI178381_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178381_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178381_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178381_s0.sdf