CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187482 (101905)

Formula C₁₆H₂₄O₅

MW 296.36

InChIKey VYGIMSNQGYUTNQ-FQFUPTBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 12

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 1.72

logP 3.4912

PSA 87.74

MR 80.5716

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.8765

PM7_Total_Energy_ev -3767.30053

PM7_Electronic_Energy_ev -28383.68437

PM7_Dipole_Debye 3.4063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev 0.718

PM7_COSMO_Area_square_ang 313.22

PM7_COSMO_Volue_cubic_ang 386.73

PM7_Electron_Affinity_ev -0.718

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 9.316

PM7_Global_Hardness_ev 4.658

PM7_Global_Softness_ev 0.21468441391155002

PM7_Chemical_Potential_ev -3.94

PM7_Electronigativity_ev 3.94

PM7_Back_Donation_Energy_ev -1.1645

PM7_Electrophilicity_ev 1.6663374838986689

OPENEYE_Name 5-[5-(4-carboxybutyl)-3,4-dimethyl-2-furyl]pentanoic acid

SMILES c1(c(c(oc1CCCCC(=O)O)CCCCC(=O)O)C)C

Canonical_SMILES OC(=O)CCCCc1oc(c(c1C)C)CCCCC(=O)O

InChI 1/C16H24O5/c1-11-12(2)14(8-4-6-10-16(19)20)21-13(11)7-3-5-9-15(17)18/h3-10H2,1-2H3,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C16H24O5/c1-11-12(2)14(8-4-6-10-16(19)20)21-13(11)7-3-5-9-15(17)18/h3-10H2,1-2H3,(H,17,18)(H,19,20)

AuxInfo 1/1/N:7,8,13,14,15,16,9,10,11,12,1,2,3,4,5,6,17,20,18,21,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/gE:(1,2)/F:7,8,13,14,15,16,9,10,11,12,1,2,3,4,5,6,20,17,21,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/rA:45nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s1;s2;s3;s4;s5;s6;s9;s10;s11s13;s12s14;d5;d6;s3s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.0624,2.4949,0;6.0707,2.4902,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;-4.1112,2.1863,0;5.1193,2.1825,0;-2.2089,1.5691,0;3.2163,1.5672,0;-3.1601,1.8777,0;4.1678,1.8749,0;-5.2707,3.473,0;6.8129,1.82,0;.5008,1.5426,0;-5.8053,1.8255,0;6.28,3.4681,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-3.9569,2.6619,0;-4.2655,1.7107,0;5.2731,1.7068,0;4.9654,2.6583,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.3216,1.3991,0;4.0139,2.3506,0;-6.2809,1.9798,0;6.7558,3.6219,0;

Duplicates ChEBI187482

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187482.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187482.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187482.sdf

Formula	C₁₆H₂₄O₅
MW	296.36
InChIKey	VYGIMSNQGYUTNQ-FQFUPTBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	12
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	1.72
logP	3.4912
PSA	87.74
MR	80.5716
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.8765
PM7_Total_Energy_ev	-3767.30053
PM7_Electronic_Energy_ev	-28383.68437
PM7_Dipole_Debye	3.4063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	0.718
PM7_COSMO_Area_square_ang	313.22
PM7_COSMO_Volue_cubic_ang	386.73
PM7_Electron_Affinity_ev	-0.718
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	9.316
PM7_Global_Hardness_ev	4.658
PM7_Global_Softness_ev	0.21468441391155002
PM7_Chemical_Potential_ev	-3.94
PM7_Electronigativity_ev	3.94
PM7_Back_Donation_Energy_ev	-1.1645
PM7_Electrophilicity_ev	1.6663374838986689
OPENEYE_Name	5-[5-(4-carboxybutyl)-3,4-dimethyl-2-furyl]pentanoic acid
SMILES	c1(c(c(oc1CCCCC(=O)O)CCCCC(=O)O)C)C
Canonical_SMILES	OC(=O)CCCCc1oc(c(c1C)C)CCCCC(=O)O
InChI	1/C16H24O5/c1-11-12(2)14(8-4-6-10-16(19)20)21-13(11)7-3-5-9-15(17)18/h3-10H2,1-2H3,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C16H24O5/c1-11-12(2)14(8-4-6-10-16(19)20)21-13(11)7-3-5-9-15(17)18/h3-10H2,1-2H3,(H,17,18)(H,19,20)
AuxInfo	1/1/N:7,8,13,14,15,16,9,10,11,12,1,2,3,4,5,6,17,20,18,21,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/gE:(1,2)/F:7,8,13,14,15,16,9,10,11,12,1,2,3,4,5,6,20,17,21,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/rA:45nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s1;s2;s3;s4;s5;s6;s9;s10;s11s13;s12s14;d5;d6;s3s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.0624,2.4949,0;6.0707,2.4902,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;-4.1112,2.1863,0;5.1193,2.1825,0;-2.2089,1.5691,0;3.2163,1.5672,0;-3.1601,1.8777,0;4.1678,1.8749,0;-5.2707,3.473,0;6.8129,1.82,0;.5008,1.5426,0;-5.8053,1.8255,0;6.28,3.4681,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;-3.9569,2.6619,0;-4.2655,1.7107,0;5.2731,1.7068,0;4.9654,2.6583,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.3216,1.3991,0;4.0139,2.3506,0;-6.2809,1.9798,0;6.7558,3.6219,0;
Duplicates	ChEBI187482
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187482.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187482.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187482.sdf