CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191624 (105402)

Formula C₁₇H₂₈O₃

MW 280.41

InChIKey DMCIYMHYEFBHJQ-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 7

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 4.58

logP 4.98

PSA 50.44

MR 83.2888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.38148

PM7_Total_Energy_ev -3353.15912

PM7_Electronic_Energy_ev -23042.79086

PM7_Dipole_Debye 1.70329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev 0.736

PM7_COSMO_Area_square_ang 366.8

PM7_COSMO_Volue_cubic_ang 387.27

PM7_Electron_Affinity_ev -0.736

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 9.48

PM7_Global_Hardness_ev 4.74

PM7_Global_Softness_ev 0.2109704641350211

PM7_Chemical_Potential_ev -4.004

PM7_Electronigativity_ev 4.004

PM7_Back_Donation_Energy_ev -1.185

PM7_Electrophilicity_ev 1.6911409282700423

OPENEYE_Name 8-(5-pentyl-2-furyl)octanoic acid

SMILES c1cc(oc1CCCCC)CCCCCCCC(=O)O

Canonical_SMILES CCCCCc1ccc(o1)CCCCCCCC(=O)O

InChI 1/C17H28O3/c1-2-3-7-10-15-13-14-16(20-15)11-8-5-4-6-9-12-17(18)19/h13-14H,2-12H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H28O3/c1-2-3-7-10-15-13-14-16(20-15)11-8-5-4-6-9-12-17(18)19/h13-14H,2-12H2,1H3,(H,18,19)

AuxInfo 1/1/N:6,10,14,17,15,16,11,12,13,7,8,9,1,2,3,4,5,18,20,19/E:(18,19)/F:6,10,14,17,15,16,11,12,13,7,8,9,1,2,3,4,5,20,18,19/rA:48nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3;s4;s5;s6;s7;s8;s9;s10s11;s12;s13;s15s16;d5;s3s4;s5;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.9252,3.4133,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.9737,3.1056,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;7.0222,2.7979,0;-3.1601,1.8777,0;4.1678,1.8749,0;6.0707,2.4902,0;5.1193,2.1825,0;9.6674,2.7431,0;.5008,1.5426,0;9.1345,4.3911,0;-.2944,-.4041,0;1.2949,-.4049,0;-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;8.1276,2.6298,0;7.8199,3.5813,0;-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;7.1761,2.3222,0;6.8684,3.2736,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.0139,2.3506,0;4.3216,1.3991,0;6.2246,2.0145,0;5.9169,2.966,0;4.9654,2.6583,0;5.2731,1.7068,0;9.6102,4.545,0;

Duplicates ChEBI191624

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191624.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191624.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191624.sdf

Formula	C₁₇H₂₈O₃
MW	280.41
InChIKey	DMCIYMHYEFBHJQ-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	7
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	4.58
logP	4.98
PSA	50.44
MR	83.2888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.38148
PM7_Total_Energy_ev	-3353.15912
PM7_Electronic_Energy_ev	-23042.79086
PM7_Dipole_Debye	1.70329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	0.736
PM7_COSMO_Area_square_ang	366.8
PM7_COSMO_Volue_cubic_ang	387.27
PM7_Electron_Affinity_ev	-0.736
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	9.48
PM7_Global_Hardness_ev	4.74
PM7_Global_Softness_ev	0.2109704641350211
PM7_Chemical_Potential_ev	-4.004
PM7_Electronigativity_ev	4.004
PM7_Back_Donation_Energy_ev	-1.185
PM7_Electrophilicity_ev	1.6911409282700423
OPENEYE_Name	8-(5-pentyl-2-furyl)octanoic acid
SMILES	c1cc(oc1CCCCC)CCCCCCCC(=O)O
Canonical_SMILES	CCCCCc1ccc(o1)CCCCCCCC(=O)O
InChI	1/C17H28O3/c1-2-3-7-10-15-13-14-16(20-15)11-8-5-4-6-9-12-17(18)19/h13-14H,2-12H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H28O3/c1-2-3-7-10-15-13-14-16(20-15)11-8-5-4-6-9-12-17(18)19/h13-14H,2-12H2,1H3,(H,18,19)
AuxInfo	1/1/N:6,10,14,17,15,16,11,12,13,7,8,9,1,2,3,4,5,18,20,19/E:(18,19)/F:6,10,14,17,15,16,11,12,13,7,8,9,1,2,3,4,5,20,18,19/rA:48nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3;s4;s5;s6;s7;s8;s9;s10s11;s12;s13;s15s16;d5;s3s4;s5;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.9252,3.4133,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.9737,3.1056,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;7.0222,2.7979,0;-3.1601,1.8777,0;4.1678,1.8749,0;6.0707,2.4902,0;5.1193,2.1825,0;9.6674,2.7431,0;.5008,1.5426,0;9.1345,4.3911,0;-.2944,-.4041,0;1.2949,-.4049,0;-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;8.1276,2.6298,0;7.8199,3.5813,0;-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;7.1761,2.3222,0;6.8684,3.2736,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.0139,2.3506,0;4.3216,1.3991,0;6.2246,2.0145,0;5.9169,2.966,0;4.9654,2.6583,0;5.2731,1.7068,0;9.6102,4.545,0;
Duplicates	ChEBI191624
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191624.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191624.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191624.sdf