CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182344_s0 (97506)

Formula C₁₃H₁₈O₈

MW 302.28

InChIKey CLFOWTUGPBWLGH-AQCGAFNYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 0.9063

PSA 138.2

MR 70.7314

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.85908

PM7_Total_Energy_ev -4202.71892

PM7_Electronic_Energy_ev -25551.98502

PM7_Dipole_Debye 2.00157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.94

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 335.74

PM7_COSMO_Volue_cubic_ang 356.25

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 10.94

PM7_Energy_Gap_ev 10.039

PM7_Global_Hardness_ev 5.0195

PM7_Global_Softness_ev 0.19922303018228907

PM7_Chemical_Potential_ev -5.9205

PM7_Electronigativity_ev 5.9205

PM7_Back_Donation_Energy_ev -1.254875

PM7_Electrophilicity_ev 3.491614727562506

OPENEYE_Name (3~{S})-2-methylene-3-(6-oxalooxyhexyl)butanedioic acid

SMILES C=C(C(=O)O)C(C(=O)O)CCCCCCOC(=O)C(=O)O

Canonical_SMILES OC(=O)C(=O)OCCCCCC[C@@H](C(=C)C(=O)O)C(=O)O

InChI 1/C13H18O8/c1-8(10(14)15)9(11(16)17)6-4-2-3-5-7-21-13(20)12(18)19/h9H,1-7H2,(H,14,15)(H,16,17)(H,18,19)/f/h14,16,18H

InChI_3D 1S/C13H18O8/c1-8(10(14)15)9(11(16)17)6-4-2-3-5-7-21-13(20)12(18)19/h9H,1-7H2,(H,14,15)(H,16,17)(H,18,19)/t9-/m0/s1

AuxInfo 1/1/N:1,7,8,9,10,11,12,2,13,3,6,4,5,14,18,17,20,15,19,16,21/E:(14,15)(16,17)(18,19)/F:1,7,8,9,10,11,12,2,13,3,6,4,5,18,14,20,17,19,15,16,21/rA:39cCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;;s7;s7;s8;s9;s10;s2s6s11;d3;d4;d5;d6;s3;s4;s6;s5s12;s1;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s19;s20;/rC:;1,0,0;1.5,.866,0;-5.4282,-5.866,0;-4.5622,-5.366,0;2,-1.7321,0;-1.0981,-2.366,0;-1.9641,-2.866,0;-.2321,-1.866,0;-2.8301,-3.366,0;.634,-1.366,0;-3.6962,-3.866,0;1.5,-.866,0;2.5,.866,0;-6.2942,-5.366,0;-3.6962,-5.866,0;3,-1.7321,0;1,1.7321,0;-5.4282,-6.866,0;1.5,-2.5981,0;-4.5622,-4.366,0;-.25,-.433,0;-.25,.433,0;-1.3481,-1.933,0;-.8481,-2.799,0;-1.7141,-3.299,0;-2.2141,-2.433,0;-.4821,-1.433,0;.0179,-2.299,0;-2.5801,-3.799,0;-3.0801,-2.933,0;.384,-.933,0;.884,-1.799,0;-3.4462,-4.299,0;-3.9462,-3.433,0;1.933,-.616,0;1.25,2.1651,0;-5.8612,-7.116,0;1.75,-3.0311,0;

Duplicates ChEBI182344_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182344_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182344_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182344_s0.sdf

Formula	C₁₃H₁₈O₈
MW	302.28
InChIKey	CLFOWTUGPBWLGH-AQCGAFNYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	0.9063
PSA	138.2
MR	70.7314
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.85908
PM7_Total_Energy_ev	-4202.71892
PM7_Electronic_Energy_ev	-25551.98502
PM7_Dipole_Debye	2.00157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.94
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	335.74
PM7_COSMO_Volue_cubic_ang	356.25
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	10.94
PM7_Energy_Gap_ev	10.039
PM7_Global_Hardness_ev	5.0195
PM7_Global_Softness_ev	0.19922303018228907
PM7_Chemical_Potential_ev	-5.9205
PM7_Electronigativity_ev	5.9205
PM7_Back_Donation_Energy_ev	-1.254875
PM7_Electrophilicity_ev	3.491614727562506
OPENEYE_Name	(3~{S})-2-methylene-3-(6-oxalooxyhexyl)butanedioic acid
SMILES	C=C(C(=O)O)C(C(=O)O)CCCCCCOC(=O)C(=O)O
Canonical_SMILES	OC(=O)C(=O)OCCCCCC[C@@H](C(=C)C(=O)O)C(=O)O
InChI	1/C13H18O8/c1-8(10(14)15)9(11(16)17)6-4-2-3-5-7-21-13(20)12(18)19/h9H,1-7H2,(H,14,15)(H,16,17)(H,18,19)/f/h14,16,18H
InChI_3D	1S/C13H18O8/c1-8(10(14)15)9(11(16)17)6-4-2-3-5-7-21-13(20)12(18)19/h9H,1-7H2,(H,14,15)(H,16,17)(H,18,19)/t9-/m0/s1
AuxInfo	1/1/N:1,7,8,9,10,11,12,2,13,3,6,4,5,14,18,17,20,15,19,16,21/E:(14,15)(16,17)(18,19)/F:1,7,8,9,10,11,12,2,13,3,6,4,5,18,14,20,17,19,15,16,21/rA:39cCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;;s7;s7;s8;s9;s10;s2s6s11;d3;d4;d5;d6;s3;s4;s6;s5s12;s1;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s19;s20;/rC:;1,0,0;1.5,.866,0;-5.4282,-5.866,0;-4.5622,-5.366,0;2,-1.7321,0;-1.0981,-2.366,0;-1.9641,-2.866,0;-.2321,-1.866,0;-2.8301,-3.366,0;.634,-1.366,0;-3.6962,-3.866,0;1.5,-.866,0;2.5,.866,0;-6.2942,-5.366,0;-3.6962,-5.866,0;3,-1.7321,0;1,1.7321,0;-5.4282,-6.866,0;1.5,-2.5981,0;-4.5622,-4.366,0;-.25,-.433,0;-.25,.433,0;-1.3481,-1.933,0;-.8481,-2.799,0;-1.7141,-3.299,0;-2.2141,-2.433,0;-.4821,-1.433,0;.0179,-2.299,0;-2.5801,-3.799,0;-3.0801,-2.933,0;.384,-.933,0;.884,-1.799,0;-3.4462,-4.299,0;-3.9462,-3.433,0;1.933,-.616,0;1.25,2.1651,0;-5.8612,-7.116,0;1.75,-3.0311,0;
Duplicates	ChEBI182344_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182344_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182344_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182344_s0.sdf