CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191627 (105405)

Formula C₁₅H₂₄O₃

MW 252.35

InChIKey OVQQXXHYNCJQNP-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 42

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 3.4

logP 4.1181

PSA 50.44

MR 73.8338

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.14444

PM7_Total_Energy_ev -3053.29015

PM7_Electronic_Energy_ev -21909.96446

PM7_Dipole_Debye 1.85104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev 0.905

PM7_COSMO_Area_square_ang 298.34

PM7_COSMO_Volue_cubic_ang 350.56

PM7_Electron_Affinity_ev -0.905

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 9.385

PM7_Global_Hardness_ev 4.6925

PM7_Global_Softness_ev 0.21310602024507191

PM7_Chemical_Potential_ev -3.7875

PM7_Electronigativity_ev 3.7875

PM7_Back_Donation_Energy_ev -1.173125

PM7_Electrophilicity_ev 1.52851957911561

OPENEYE_Name 5-(3-methyl-5-pentyl-2-furyl)pentanoic acid

SMILES c1c(c(oc1CCCCC)CCCCC(=O)O)C

Canonical_SMILES CCCCCc1oc(c(c1)C)CCCCC(=O)O

InChI 1/C15H24O3/c1-3-4-5-8-13-11-12(2)14(18-13)9-6-7-10-15(16)17/h11H,3-10H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H24O3/c1-3-4-5-8-13-11-12(2)14(18-13)9-6-7-10-15(16)17/h11H,3-10H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:7,6,11,15,12,13,14,8,9,10,1,2,3,4,5,16,18,17/E:(16,17)/F:7,6,11,15,12,13,14,8,9,10,1,2,3,4,5,18,16,17/rA:42nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s2;;s3;s4;s5;s7;s8;s9;s10s13;s11s12;d5;s3s4;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.0707,2.4902,0;1.5883,-.8097,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;4.1678,1.8749,0;-3.1601,1.8777,0;6.8129,1.82,0;.5008,1.5426,0;6.28,3.4681,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;5.2731,1.7068,0;4.9654,2.6583,0;-4.2655,1.7107,0;-4.5868,2.3406,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;4.3216,1.3991,0;4.0139,2.3506,0;-3.0057,2.3533,0;-3.3144,1.4021,0;6.7558,3.6219,0;

Duplicates ChEBI191627

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191627.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191627.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191627.sdf

Formula	C₁₅H₂₄O₃
MW	252.35
InChIKey	OVQQXXHYNCJQNP-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	42
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	3.4
logP	4.1181
PSA	50.44
MR	73.8338
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.14444
PM7_Total_Energy_ev	-3053.29015
PM7_Electronic_Energy_ev	-21909.96446
PM7_Dipole_Debye	1.85104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	0.905
PM7_COSMO_Area_square_ang	298.34
PM7_COSMO_Volue_cubic_ang	350.56
PM7_Electron_Affinity_ev	-0.905
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	9.385
PM7_Global_Hardness_ev	4.6925
PM7_Global_Softness_ev	0.21310602024507191
PM7_Chemical_Potential_ev	-3.7875
PM7_Electronigativity_ev	3.7875
PM7_Back_Donation_Energy_ev	-1.173125
PM7_Electrophilicity_ev	1.52851957911561
OPENEYE_Name	5-(3-methyl-5-pentyl-2-furyl)pentanoic acid
SMILES	c1c(c(oc1CCCCC)CCCCC(=O)O)C
Canonical_SMILES	CCCCCc1oc(c(c1)C)CCCCC(=O)O
InChI	1/C15H24O3/c1-3-4-5-8-13-11-12(2)14(18-13)9-6-7-10-15(16)17/h11H,3-10H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H24O3/c1-3-4-5-8-13-11-12(2)14(18-13)9-6-7-10-15(16)17/h11H,3-10H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:7,6,11,15,12,13,14,8,9,10,1,2,3,4,5,16,18,17/E:(16,17)/F:7,6,11,15,12,13,14,8,9,10,1,2,3,4,5,18,16,17/rA:42nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s2;;s3;s4;s5;s7;s8;s9;s10s13;s11s12;d5;s3s4;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.0707,2.4902,0;1.5883,-.8097,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;4.1678,1.8749,0;-3.1601,1.8777,0;6.8129,1.82,0;.5008,1.5426,0;6.28,3.4681,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;5.2731,1.7068,0;4.9654,2.6583,0;-4.2655,1.7107,0;-4.5868,2.3406,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;4.3216,1.3991,0;4.0139,2.3506,0;-3.0057,2.3533,0;-3.3144,1.4021,0;6.7558,3.6219,0;
Duplicates	ChEBI191627
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191627.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191627.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191627.sdf