CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179524_s0 (95498)

Formula C₁₃H₂₄O₄

MW 244.33

InChIKey LFRDJQLRELTNCX-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 13

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 2.49

logP 3.3026

PSA 74.6

MR 68.1486

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.05452

PM7_Total_Energy_ev -3104.20073

PM7_Electronic_Energy_ev -19270.70586

PM7_Dipole_Debye 2.79682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.01

PM7_LUMO_Energy_ev 0.768

PM7_COSMO_Area_square_ang 313.24

PM7_COSMO_Volue_cubic_ang 333.27

PM7_Electron_Affinity_ev -0.768

PM7_Ionization_Energy_ev 11.01

PM7_Energy_Gap_ev 11.778

PM7_Global_Hardness_ev 5.889

PM7_Global_Softness_ev 0.16980811682798438

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -1.47225

PM7_Electrophilicity_ev 2.2265784513499747

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

SMILES C(=O)(CCCCCCCCC(C)CC(=O)O)O

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

InChI 1/C13H24O4/c1-11(10-13(16)17)8-6-4-2-3-5-7-9-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C13H24O4/c1-11(10-13(16)17)8-6-4-2-3-5-7-9-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)/t11-/m1/s1

AuxInfo 1/1/N:3,9,8,10,7,11,6,12,4,5,13,1,2,14,16,15,17/E:(14,15)(16,17)/F:3,9,8,10,7,11,6,12,4,5,13,1,2,16,14,17,15/rA:41cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s3s5s12;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;s16;s17;/rC:;5.4282,-6.5981,0;3.1962,-6.4641,0;-.5,-.866,0;4.5622,-6.0981,0;-1,-1.7321,0;-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;6.2942,-6.0981,0;-.5,.866,0;5.4282,-7.5981,0;2.7631,-6.2141,0;3.6292,-6.7141,0;2.9462,-6.8971,0;-.933,-.616,0;-.067,-1.116,0;4.8122,-5.6651,0;4.3122,-6.5311,0;-1.433,-1.4821,0;-.567,-1.9821,0;-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;5.8612,-7.8481,0;

Duplicates ChEBI179524_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179524_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179524_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179524_s0.sdf

Formula	C₁₃H₂₄O₄
MW	244.33
InChIKey	LFRDJQLRELTNCX-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	13
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	2.49
logP	3.3026
PSA	74.6
MR	68.1486
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.05452
PM7_Total_Energy_ev	-3104.20073
PM7_Electronic_Energy_ev	-19270.70586
PM7_Dipole_Debye	2.79682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.01
PM7_LUMO_Energy_ev	0.768
PM7_COSMO_Area_square_ang	313.24
PM7_COSMO_Volue_cubic_ang	333.27
PM7_Electron_Affinity_ev	-0.768
PM7_Ionization_Energy_ev	11.01
PM7_Energy_Gap_ev	11.778
PM7_Global_Hardness_ev	5.889
PM7_Global_Softness_ev	0.16980811682798438
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-1.47225
PM7_Electrophilicity_ev	2.2265784513499747
OPENEYE_Name	(3~{R})-3-methyldodecanedioic acid
SMILES	C(=O)(CCCCCCCCC(C)CC(=O)O)O
Canonical_SMILES	OC(=O)CCCCCCCC[C@H](CC(=O)O)C
InChI	1/C13H24O4/c1-11(10-13(16)17)8-6-4-2-3-5-7-9-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C13H24O4/c1-11(10-13(16)17)8-6-4-2-3-5-7-9-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)/t11-/m1/s1
AuxInfo	1/1/N:3,9,8,10,7,11,6,12,4,5,13,1,2,14,16,15,17/E:(14,15)(16,17)/F:3,9,8,10,7,11,6,12,4,5,13,1,2,16,14,17,15/rA:41cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s3s5s12;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;s16;s17;/rC:;5.4282,-6.5981,0;3.1962,-6.4641,0;-.5,-.866,0;4.5622,-6.0981,0;-1,-1.7321,0;-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;6.2942,-6.0981,0;-.5,.866,0;5.4282,-7.5981,0;2.7631,-6.2141,0;3.6292,-6.7141,0;2.9462,-6.8971,0;-.933,-.616,0;-.067,-1.116,0;4.8122,-5.6651,0;4.3122,-6.5311,0;-1.433,-1.4821,0;-.567,-1.9821,0;-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;5.8612,-7.8481,0;
Duplicates	ChEBI179524_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179524_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179524_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179524_s0.sdf