CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187095 (101544)

Formula C₁₂H₁₆O₅

MW 240.26

InChIKey BLYHZIBKUKIQDU-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 2.0942

PSA 87.74

MR 61.0256

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.48764

PM7_Total_Energy_ev -3167.12664

PM7_Electronic_Energy_ev -19531.3916

PM7_Dipole_Debye 0.52985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev 0.442

PM7_COSMO_Area_square_ang 265.99

PM7_COSMO_Volue_cubic_ang 299.12

PM7_Electron_Affinity_ev -0.442

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 9.464

PM7_Global_Hardness_ev 4.732

PM7_Global_Softness_ev 0.21132713440405748

PM7_Chemical_Potential_ev -4.29

PM7_Electronigativity_ev 4.29

PM7_Back_Donation_Energy_ev -1.183

PM7_Electrophilicity_ev 1.9446428571428571

OPENEYE_Name 5-[5-(2-carboxyethyl)-2-furyl]pentanoic acid

SMILES c1cc(oc1CCC(=O)O)CCCCC(=O)O

Canonical_SMILES OC(=O)CCCCc1ccc(o1)CCC(=O)O

InChI 1/C12H16O5/c13-11(14)4-2-1-3-9-5-6-10(17-9)7-8-12(15)16/h5-6H,1-4,7-8H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C12H16O5/c13-11(14)4-2-1-3-9-5-6-10(17-9)7-8-12(15)16/h5-6H,1-4,7-8H2,(H,13,14)(H,15,16)

AuxInfo 1/1/N:11,12,8,10,2,1,7,9,4,3,6,5,14,17,13,16,15/E:(13,14)(15,16)/F:11,12,8,10,2,1,7,9,4,3,6,5,17,14,16,13,15/rA:33nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3;s4;s5s7;s6;s8;s10s11;d5;d6;s3s4;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.1601,1.8777,0;6.0707,2.4902,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.2089,1.5691,0;5.1193,2.1825,0;3.2163,1.5672,0;4.1678,1.8749,0;-3.3684,2.8557,0;6.8129,1.82,0;.5008,1.5426,0;-3.9029,1.2082,0;6.28,3.4681,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-2.0546,2.0446,0;-2.3632,1.0935,0;5.2731,1.7068,0;4.9654,2.6583,0;3.0624,2.0429,0;3.3701,1.0914,0;4.3216,1.3991,0;4.0139,2.3506,0;-4.3785,1.3626,0;6.7558,3.6219,0;

Duplicates ChEBI187095

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187095.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187095.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187095.sdf

Formula	C₁₂H₁₆O₅
MW	240.26
InChIKey	BLYHZIBKUKIQDU-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	2.0942
PSA	87.74
MR	61.0256
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.48764
PM7_Total_Energy_ev	-3167.12664
PM7_Electronic_Energy_ev	-19531.3916
PM7_Dipole_Debye	0.52985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	0.442
PM7_COSMO_Area_square_ang	265.99
PM7_COSMO_Volue_cubic_ang	299.12
PM7_Electron_Affinity_ev	-0.442
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	9.464
PM7_Global_Hardness_ev	4.732
PM7_Global_Softness_ev	0.21132713440405748
PM7_Chemical_Potential_ev	-4.29
PM7_Electronigativity_ev	4.29
PM7_Back_Donation_Energy_ev	-1.183
PM7_Electrophilicity_ev	1.9446428571428571
OPENEYE_Name	5-[5-(2-carboxyethyl)-2-furyl]pentanoic acid
SMILES	c1cc(oc1CCC(=O)O)CCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCc1ccc(o1)CCC(=O)O
InChI	1/C12H16O5/c13-11(14)4-2-1-3-9-5-6-10(17-9)7-8-12(15)16/h5-6H,1-4,7-8H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C12H16O5/c13-11(14)4-2-1-3-9-5-6-10(17-9)7-8-12(15)16/h5-6H,1-4,7-8H2,(H,13,14)(H,15,16)
AuxInfo	1/1/N:11,12,8,10,2,1,7,9,4,3,6,5,14,17,13,16,15/E:(13,14)(15,16)/F:11,12,8,10,2,1,7,9,4,3,6,5,17,14,16,13,15/rA:33nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3;s4;s5s7;s6;s8;s10s11;d5;d6;s3s4;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.1601,1.8777,0;6.0707,2.4902,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.2089,1.5691,0;5.1193,2.1825,0;3.2163,1.5672,0;4.1678,1.8749,0;-3.3684,2.8557,0;6.8129,1.82,0;.5008,1.5426,0;-3.9029,1.2082,0;6.28,3.4681,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-2.0546,2.0446,0;-2.3632,1.0935,0;5.2731,1.7068,0;4.9654,2.6583,0;3.0624,2.0429,0;3.3701,1.0914,0;4.3216,1.3991,0;4.0139,2.3506,0;-4.3785,1.3626,0;6.7558,3.6219,0;
Duplicates	ChEBI187095
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187095.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187095.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187095.sdf