CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182747 (97730)

Formula C₁₈H₃₂O₇

MW 360.45

InChIKey GTLYLWQDKQVONL-MMRXBHCZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 19

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 2.9869

PSA 121.13

MR 94.6684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.48243

PM7_Total_Energy_ev -4712.44517

PM7_Electronic_Energy_ev -35428.16904

PM7_Dipole_Debye 2.7316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.946

PM7_LUMO_Energy_ev -0.003

PM7_COSMO_Area_square_ang 424.09

PM7_COSMO_Volue_cubic_ang 465.26

PM7_Electron_Affinity_ev 0.003

PM7_Ionization_Energy_ev 10.946

PM7_Energy_Gap_ev 10.943

PM7_Global_Hardness_ev 5.4715

PM7_Global_Softness_ev 0.18276523805172257

PM7_Chemical_Potential_ev -5.4745

PM7_Electronigativity_ev 5.4745

PM7_Back_Donation_Energy_ev -1.367875

PM7_Electrophilicity_ev 2.738750822443571

OPENEYE_Name (2~{S},3~{S})-3-decyl-2-hydroxy-2-(3-methoxy-3-oxo-propyl)butanedioic acid

SMILES C(=O)(CCC(C(=O)O)(C(C(=O)O)CCCCCCCCCC)O)OC

Canonical_SMILES CCCCCCCCCC[C@@H]([C@](C(=O)O)(CCC(=O)OC)O)C(=O)O

InChI 1/C18H32O7/c1-3-4-5-6-7-8-9-10-11-14(16(20)21)18(24,17(22)23)13-12-15(19)25-2/h14,24H,3-13H2,1-2H3,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C18H32O7/c1-3-4-5-6-7-8-9-10-11-14(16(20)21)18(24,17(22)23)13-12-15(19)25-2/h14,24H,3-13H2,1-2H3,(H,20,21)(H,22,23)/t14-,18+/m1/s1

AuxInfo 1/1/N:4,5,7,9,10,11,12,13,14,15,16,6,8,17,1,2,3,18,19,20,22,21,23,24,25/E:(20,21)(22,23)/F:4,5,7,9,10,11,12,13,14,15,16,6,8,17,1,2,3,18,19,22,20,23,21,24,25/rA:57cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s2s16;s3s8s17;d1;d2;d3;s2;s3;s18;s1s5;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s23;s24;/rC:;-2.5,-4.3301,0;-.634,-3.0981,0;-10.6603,1.5359,0;0,1.7321,0;-.5,-.866,0;-9.7942,1.0359,0;-1,-1.7321,0;-8.9282,.5359,0;-8.0622,.0359,0;-7.1962,-.4641,0;-6.3301,-.9641,0;-5.4641,-1.4641,0;-4.5981,-1.9641,0;-3.7321,-2.4641,0;-2.866,-2.9641,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-3.5,-4.3301,0;.2321,-2.5981,0;-2,-5.1962,0;-.634,-4.0981,0;-2.366,-2.0981,0;-.5,.866,0;-10.4103,1.9689,0;-10.9103,1.1029,0;-11.0933,1.7859,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-10.0442,.6029,0;-9.5442,1.4689,0;-1.433,-1.4821,0;-.567,-1.9821,0;-9.1782,.1029,0;-8.6782,.9689,0;-8.3122,-.3971,0;-7.8122,.4689,0;-7.4462,-.8971,0;-6.9462,-.0311,0;-6.5801,-1.3971,0;-6.0801,-.5311,0;-5.7141,-1.8971,0;-5.2141,-1.0311,0;-4.8481,-2.3971,0;-4.3481,-1.5311,0;-3.9821,-2.8971,0;-3.4821,-2.0311,0;-3.116,-3.3971,0;-2.616,-2.5311,0;-1.567,-3.7141,0;-2.25,-5.6292,0;-.201,-4.3481,0;-2.366,-1.5981,0;

Duplicates ChEBI182747

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182747.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182747.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182747.sdf

Formula	C₁₈H₃₂O₇
MW	360.45
InChIKey	GTLYLWQDKQVONL-MMRXBHCZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	19
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	2.9869
PSA	121.13
MR	94.6684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.48243
PM7_Total_Energy_ev	-4712.44517
PM7_Electronic_Energy_ev	-35428.16904
PM7_Dipole_Debye	2.7316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.946
PM7_LUMO_Energy_ev	-0.003
PM7_COSMO_Area_square_ang	424.09
PM7_COSMO_Volue_cubic_ang	465.26
PM7_Electron_Affinity_ev	0.003
PM7_Ionization_Energy_ev	10.946
PM7_Energy_Gap_ev	10.943
PM7_Global_Hardness_ev	5.4715
PM7_Global_Softness_ev	0.18276523805172257
PM7_Chemical_Potential_ev	-5.4745
PM7_Electronigativity_ev	5.4745
PM7_Back_Donation_Energy_ev	-1.367875
PM7_Electrophilicity_ev	2.738750822443571
OPENEYE_Name	(2~{S},3~{S})-3-decyl-2-hydroxy-2-(3-methoxy-3-oxo-propyl)butanedioic acid
SMILES	C(=O)(CCC(C(=O)O)(C(C(=O)O)CCCCCCCCCC)O)OC
Canonical_SMILES	CCCCCCCCCC[C@@H]([C@](C(=O)O)(CCC(=O)OC)O)C(=O)O
InChI	1/C18H32O7/c1-3-4-5-6-7-8-9-10-11-14(16(20)21)18(24,17(22)23)13-12-15(19)25-2/h14,24H,3-13H2,1-2H3,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C18H32O7/c1-3-4-5-6-7-8-9-10-11-14(16(20)21)18(24,17(22)23)13-12-15(19)25-2/h14,24H,3-13H2,1-2H3,(H,20,21)(H,22,23)/t14-,18+/m1/s1
AuxInfo	1/1/N:4,5,7,9,10,11,12,13,14,15,16,6,8,17,1,2,3,18,19,20,22,21,23,24,25/E:(20,21)(22,23)/F:4,5,7,9,10,11,12,13,14,15,16,6,8,17,1,2,3,18,19,22,20,23,21,24,25/rA:57cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s2s16;s3s8s17;d1;d2;d3;s2;s3;s18;s1s5;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s23;s24;/rC:;-2.5,-4.3301,0;-.634,-3.0981,0;-10.6603,1.5359,0;0,1.7321,0;-.5,-.866,0;-9.7942,1.0359,0;-1,-1.7321,0;-8.9282,.5359,0;-8.0622,.0359,0;-7.1962,-.4641,0;-6.3301,-.9641,0;-5.4641,-1.4641,0;-4.5981,-1.9641,0;-3.7321,-2.4641,0;-2.866,-2.9641,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-3.5,-4.3301,0;.2321,-2.5981,0;-2,-5.1962,0;-.634,-4.0981,0;-2.366,-2.0981,0;-.5,.866,0;-10.4103,1.9689,0;-10.9103,1.1029,0;-11.0933,1.7859,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-10.0442,.6029,0;-9.5442,1.4689,0;-1.433,-1.4821,0;-.567,-1.9821,0;-9.1782,.1029,0;-8.6782,.9689,0;-8.3122,-.3971,0;-7.8122,.4689,0;-7.4462,-.8971,0;-6.9462,-.0311,0;-6.5801,-1.3971,0;-6.0801,-.5311,0;-5.7141,-1.8971,0;-5.2141,-1.0311,0;-4.8481,-2.3971,0;-4.3481,-1.5311,0;-3.9821,-2.8971,0;-3.4821,-2.0311,0;-3.116,-3.3971,0;-2.616,-2.5311,0;-1.567,-3.7141,0;-2.25,-5.6292,0;-.201,-4.3481,0;-2.366,-1.5981,0;
Duplicates	ChEBI182747
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182747.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182747.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182747.sdf