CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183633_s0 (98436)

Formula C₁₈H₃₂O₆

MW 344.45

InChIKey LWIIWULNZCFOCA-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.0081

PSA 107.22

MR 92.3942

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.07994

PM7_Total_Energy_ev -4415.85537

PM7_Electronic_Energy_ev -31534.46008

PM7_Dipole_Debye 2.40205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.82

PM7_LUMO_Energy_ev 0.17

PM7_COSMO_Area_square_ang 420.41

PM7_COSMO_Volue_cubic_ang 454.8

PM7_Electron_Affinity_ev -0.17

PM7_Ionization_Energy_ev 9.82

PM7_Energy_Gap_ev 9.99

PM7_Global_Hardness_ev 4.995

PM7_Global_Softness_ev 0.2002002002002002

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -1.24875

PM7_Electrophilicity_ev 2.3303928928928928

OPENEYE_Name (~{E},9~{S},12~{S})-12-[(2~{S},4~{S},5~{R})-5-ethyl-4-hydroxy-tetrahydrofuran-2-yl]-9,12-dihydroxy-dodec-10-enoic acid

SMILES C(=CC(CCCCCCCC(=O)O)O)C(C1CC(C(O1)CC)O)O

Canonical_SMILES CC[C@H]1O[C@@H](C[C@@H]1O)[C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O

InChI 1/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16+,17-/m0/s1

AuxInfo 1/1/N:8,10,13,14,12,15,11,16,9,2,1,4,18,17,5,7,6,3,24,23,22,19,21,20/E:(22,23)/F:8,10,13,14,12,15,11,16,9,2,1,4,18,17,5,7,6,3,24,23,22,21,19,20/rA:56cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;;s3;s7s8;s9;s11;s12;s13;s14;s15;s1s6;s2s16;d3;s6s7;s3;s5;s17;s18;s1;s2;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;s24;/rC:-1.309,2.6824,0;-.8102,3.5492,0;-5.3213,11.337,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.6908,3.3319,0;-4.8201,10.4717,0;2.1899,2.4664,0;-4.3188,9.6064,0;-3.8176,8.741,0;-3.3164,7.8757,0;-2.8151,7.0104,0;-2.3139,6.1451,0;-1.8127,5.2798,0;-.8077,1.8171,0;-1.3114,4.4145,0;-6.3213,11.3356,0;.5008,1.5426,0;-4.8225,12.2037,0;2.7127,-.3666,0;-1.673,1.3159,0;-.4461,4.9157,0;-1.809,2.6817,0;-.3102,3.5499,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;2.2581,3.5824,0;2.9413,3.7647,0;3.1236,3.0814,0;-5.2527,10.2211,0;-4.3874,10.7223,0;1.7572,2.7169,0;2.6227,2.216,0;-4.7515,9.3557,0;-3.8862,9.857,0;-4.2502,8.4904,0;-3.3849,8.9917,0;-3.749,7.6251,0;-2.8837,8.1263,0;-3.2478,6.7598,0;-2.3825,7.261,0;-2.7466,5.8945,0;-1.8812,6.3957,0;-2.2453,5.0292,0;-1.38,5.5304,0;-.3751,2.0677,0;-1.7441,4.1639,0;-5.0731,12.6364,0;2.8664,-.8424,0;-2.1064,1.5653,0;-.0127,4.6663,0;

Duplicates ChEBI183633_s0;ChEBI185336;ChEBI186164;ChEBI186181;ChEBI186254;ChEBI186703

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183633_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183633_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183633_s0.sdf

Formula	C₁₈H₃₂O₆
MW	344.45
InChIKey	LWIIWULNZCFOCA-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.0081
PSA	107.22
MR	92.3942
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.07994
PM7_Total_Energy_ev	-4415.85537
PM7_Electronic_Energy_ev	-31534.46008
PM7_Dipole_Debye	2.40205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.82
PM7_LUMO_Energy_ev	0.17
PM7_COSMO_Area_square_ang	420.41
PM7_COSMO_Volue_cubic_ang	454.8
PM7_Electron_Affinity_ev	-0.17
PM7_Ionization_Energy_ev	9.82
PM7_Energy_Gap_ev	9.99
PM7_Global_Hardness_ev	4.995
PM7_Global_Softness_ev	0.2002002002002002
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-1.24875
PM7_Electrophilicity_ev	2.3303928928928928
OPENEYE_Name	(~{E},9~{S},12~{S})-12-[(2~{S},4~{S},5~{R})-5-ethyl-4-hydroxy-tetrahydrofuran-2-yl]-9,12-dihydroxy-dodec-10-enoic acid
SMILES	C(=CC(CCCCCCCC(=O)O)O)C(C1CC(C(O1)CC)O)O
Canonical_SMILES	CC[C@H]1O[C@@H](C[C@@H]1O)[C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O
InChI	1/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16+,17-/m0/s1
AuxInfo	1/1/N:8,10,13,14,12,15,11,16,9,2,1,4,18,17,5,7,6,3,24,23,22,19,21,20/E:(22,23)/F:8,10,13,14,12,15,11,16,9,2,1,4,18,17,5,7,6,3,24,23,22,21,19,20/rA:56cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;;s3;s7s8;s9;s11;s12;s13;s14;s15;s1s6;s2s16;d3;s6s7;s3;s5;s17;s18;s1;s2;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;s24;/rC:-1.309,2.6824,0;-.8102,3.5492,0;-5.3213,11.337,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.6908,3.3319,0;-4.8201,10.4717,0;2.1899,2.4664,0;-4.3188,9.6064,0;-3.8176,8.741,0;-3.3164,7.8757,0;-2.8151,7.0104,0;-2.3139,6.1451,0;-1.8127,5.2798,0;-.8077,1.8171,0;-1.3114,4.4145,0;-6.3213,11.3356,0;.5008,1.5426,0;-4.8225,12.2037,0;2.7127,-.3666,0;-1.673,1.3159,0;-.4461,4.9157,0;-1.809,2.6817,0;-.3102,3.5499,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;2.2581,3.5824,0;2.9413,3.7647,0;3.1236,3.0814,0;-5.2527,10.2211,0;-4.3874,10.7223,0;1.7572,2.7169,0;2.6227,2.216,0;-4.7515,9.3557,0;-3.8862,9.857,0;-4.2502,8.4904,0;-3.3849,8.9917,0;-3.749,7.6251,0;-2.8837,8.1263,0;-3.2478,6.7598,0;-2.3825,7.261,0;-2.7466,5.8945,0;-1.8812,6.3957,0;-2.2453,5.0292,0;-1.38,5.5304,0;-.3751,2.0677,0;-1.7441,4.1639,0;-5.0731,12.6364,0;2.8664,-.8424,0;-2.1064,1.5653,0;-.0127,4.6663,0;
Duplicates	ChEBI183633_s0;ChEBI185336;ChEBI186164;ChEBI186181;ChEBI186254;ChEBI186703
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183633_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183633_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183633_s0.sdf