CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34491 (11001)

Formula C₁₈H₃₀O₃

MW 294.43

InChIKey SZNVIDWMWMWUCY-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 14

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 1

XLogP3 0

XLogP 5.08

logP 5.3701

PSA 50.44

MR 88.0958

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.71846

PM7_Total_Energy_ev -3503.0722

PM7_Electronic_Energy_ev -27288.79272

PM7_Dipole_Debye 1.38169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 348.92

PM7_COSMO_Volue_cubic_ang 420.73

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 9.486

PM7_Global_Hardness_ev 4.743

PM7_Global_Softness_ev 0.2108370229812355

PM7_Chemical_Potential_ev -3.941

PM7_Electronigativity_ev 3.941

PM7_Back_Donation_Energy_ev -1.18575

PM7_Electrophilicity_ev 1.6373056082648112

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

SMILES c1cc(oc1CCCCCC)CCCCCCCC(=O)O

Canonical_SMILES CCCCCCc1ccc(o1)CCCCCCCC(=O)O

InChI 1/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)

AuxInfo 1/1/N:6,10,14,15,18,16,17,11,12,13,7,8,9,1,2,3,4,5,19,21,20/E:(19,20)/F:6,10,14,15,18,16,17,11,12,13,7,8,9,1,2,3,4,5,21,19,20/rA:51nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12;s13;s16s17;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;s18;s18;s21;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.9252,3.4133,0;-2.8008,-3.4955,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.9737,3.1056,0;-2.4922,-2.5443,0;-1.5663,.3092,0;3.2163,1.5672,0;7.0222,2.7979,0;-2.1836,-1.5931,0;-1.8749,-.6419,0;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;-2.3252,-3.6498,0;-3.2764,-3.3412,0;-2.9551,-3.9711,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.1109,1.7352,0;2.4186,.7837,0;8.1276,2.6298,0;7.8199,3.5813,0;-2.9678,-2.39,0;-2.0166,-2.6986,0;-1.0907,.1549,0;-2.0419,.4636,0;3.0624,2.0429,0;3.3701,1.0914,0;7.1761,2.3222,0;6.8684,3.2736,0;-2.6592,-1.4388,0;-1.708,-1.7474,0;-1.3993,-.7963,0;-2.3505,-.4876,0;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 ChEBI34491

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34491.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34491.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34491.sdf

Formula	C₁₈H₃₀O₃
MW	294.43
InChIKey	SZNVIDWMWMWUCY-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	14
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	1
XLogP3	0
XLogP	5.08
logP	5.3701
PSA	50.44
MR	88.0958
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.71846
PM7_Total_Energy_ev	-3503.0722
PM7_Electronic_Energy_ev	-27288.79272
PM7_Dipole_Debye	1.38169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	348.92
PM7_COSMO_Volue_cubic_ang	420.73
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	9.486
PM7_Global_Hardness_ev	4.743
PM7_Global_Softness_ev	0.2108370229812355
PM7_Chemical_Potential_ev	-3.941
PM7_Electronigativity_ev	3.941
PM7_Back_Donation_Energy_ev	-1.18575
PM7_Electrophilicity_ev	1.6373056082648112
OPENEYE_Name	8-(5-hexyl-2-furyl)octanoic acid
SMILES	c1cc(oc1CCCCCC)CCCCCCCC(=O)O
Canonical_SMILES	CCCCCCc1ccc(o1)CCCCCCCC(=O)O
InChI	1/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)
AuxInfo	1/1/N:6,10,14,15,18,16,17,11,12,13,7,8,9,1,2,3,4,5,19,21,20/E:(19,20)/F:6,10,14,15,18,16,17,11,12,13,7,8,9,1,2,3,4,5,21,19,20/rA:51nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12;s13;s16s17;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;s18;s18;s21;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.9252,3.4133,0;-2.8008,-3.4955,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.9737,3.1056,0;-2.4922,-2.5443,0;-1.5663,.3092,0;3.2163,1.5672,0;7.0222,2.7979,0;-2.1836,-1.5931,0;-1.8749,-.6419,0;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;-2.3252,-3.6498,0;-3.2764,-3.3412,0;-2.9551,-3.9711,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.1109,1.7352,0;2.4186,.7837,0;8.1276,2.6298,0;7.8199,3.5813,0;-2.9678,-2.39,0;-2.0166,-2.6986,0;-1.0907,.1549,0;-2.0419,.4636,0;3.0624,2.0429,0;3.3701,1.0914,0;7.1761,2.3222,0;6.8684,3.2736,0;-2.6592,-1.4388,0;-1.708,-1.7474,0;-1.3993,-.7963,0;-2.3505,-.4876,0;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	ChEBI34491
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34491.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34491.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34491.sdf