CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184235 (98965)

Formula C₁₆H₂₆O₃

MW 266.38

InChIKey IVHFOCAFZRRFIX-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.4265

PSA 50.44

MR 78.7998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.40333

PM7_Total_Energy_ev -3203.39168

PM7_Electronic_Energy_ev -24172.92806

PM7_Dipole_Debye 1.5914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.421

PM7_LUMO_Energy_ev 0.899

PM7_COSMO_Area_square_ang 307.25

PM7_COSMO_Volue_cubic_ang 378.01

PM7_Electron_Affinity_ev -0.899

PM7_Ionization_Energy_ev 8.421

PM7_Energy_Gap_ev 9.32

PM7_Global_Hardness_ev 4.66

PM7_Global_Softness_ev 0.2145922746781116

PM7_Chemical_Potential_ev -3.761

PM7_Electronigativity_ev 3.761

PM7_Back_Donation_Energy_ev -1.165

PM7_Electrophilicity_ev 1.5177168454935623

OPENEYE_Name 5-(3,4-dimethyl-5-pentyl-2-furyl)pentanoic acid

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

Canonical_SMILES CCCCCc1oc(c(c1C)C)CCCCC(=O)O

InChI 1/C16H26O3/c1-4-5-6-9-14-12(2)13(3)15(19-14)10-7-8-11-16(17)18/h4-11H2,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H26O3/c1-4-5-6-9-14-12(2)13(3)15(19-14)10-7-8-11-16(17)18/h4-11H2,1-3H3,(H,17,18)

AuxInfo 1/1/N:8,7,6,12,16,14,13,15,10,9,11,2,1,4,3,5,17,19,18/E:(17,18)/F:8,7,6,12,16,14,13,15,10,9,11,2,1,4,3,5,19,17,18/rA:45nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s2;;s3;s4;s5;s8;s9;s10;s11s13;s12s14;d5;s3s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.0624,2.4949,0;-.5888,-.8082,0;1.5883,-.8097,0;6.0707,2.4902,0;-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;.5008,1.5426,0;-5.8053,1.8255,0;-.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;5.9169,2.966,0;6.2246,2.0145,0;6.5465,2.6441,0;-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;

Duplicates ChEBI184235

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184235.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184235.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184235.sdf

Formula	C₁₆H₂₆O₃
MW	266.38
InChIKey	IVHFOCAFZRRFIX-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.4265
PSA	50.44
MR	78.7998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.40333
PM7_Total_Energy_ev	-3203.39168
PM7_Electronic_Energy_ev	-24172.92806
PM7_Dipole_Debye	1.5914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.421
PM7_LUMO_Energy_ev	0.899
PM7_COSMO_Area_square_ang	307.25
PM7_COSMO_Volue_cubic_ang	378.01
PM7_Electron_Affinity_ev	-0.899
PM7_Ionization_Energy_ev	8.421
PM7_Energy_Gap_ev	9.32
PM7_Global_Hardness_ev	4.66
PM7_Global_Softness_ev	0.2145922746781116
PM7_Chemical_Potential_ev	-3.761
PM7_Electronigativity_ev	3.761
PM7_Back_Donation_Energy_ev	-1.165
PM7_Electrophilicity_ev	1.5177168454935623
OPENEYE_Name	5-(3,4-dimethyl-5-pentyl-2-furyl)pentanoic acid
SMILES	c1(c(c(oc1CCCCC(=O)O)CCCCC)C)C
Canonical_SMILES	CCCCCc1oc(c(c1C)C)CCCCC(=O)O
InChI	1/C16H26O3/c1-4-5-6-9-14-12(2)13(3)15(19-14)10-7-8-11-16(17)18/h4-11H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H26O3/c1-4-5-6-9-14-12(2)13(3)15(19-14)10-7-8-11-16(17)18/h4-11H2,1-3H3,(H,17,18)
AuxInfo	1/1/N:8,7,6,12,16,14,13,15,10,9,11,2,1,4,3,5,17,19,18/E:(17,18)/F:8,7,6,12,16,14,13,15,10,9,11,2,1,4,3,5,19,17,18/rA:45nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s2;;s3;s4;s5;s8;s9;s10;s11s13;s12s14;d5;s3s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.0624,2.4949,0;-.5888,-.8082,0;1.5883,-.8097,0;6.0707,2.4902,0;-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;.5008,1.5426,0;-5.8053,1.8255,0;-.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;5.9169,2.966,0;6.2246,2.0145,0;6.5465,2.6441,0;-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;
Duplicates	ChEBI184235
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184235.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184235.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184235.sdf