CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192947_p0 (106434)

Formula C₁₈H₃₀O₅

MW 326.43

InChIKey NHKZWYFRFFWLDJ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 11

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.7741

PSA 75.99

MR 90.6816

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.82761

PM7_Total_Energy_ev -4090.3591

PM7_Electronic_Energy_ev -32762.28807

PM7_Dipole_Debye 2.4729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev 0.014

PM7_COSMO_Area_square_ang 360.97

PM7_COSMO_Volue_cubic_ang 435.23

PM7_Electron_Affinity_ev -0.014

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 9.145

PM7_Global_Hardness_ev 4.5725

PM7_Global_Softness_ev 0.21869874248223073

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -1.143125

PM7_Electrophilicity_ev 2.272271432476763

OPENEYE_Name (9~{Z},11~{E})-12-[(3~{S},5~{R})-5-[(1~{R})-1-hydroxypropyl]dioxolan-3-yl]dodeca-9,11-dienoic acid

SMILES C(=CC1CC(OO1)C(CC)O)C=CCCCCCCCC(=O)O

Canonical_SMILES CC[C@H]([C@H]1C[C@H](OO1)/C=C/C=CCCCCCCCC(=O)O)O

InChI 1/C18H30O5/c1-2-16(19)17-14-15(22-23-17)12-10-8-6-4-3-5-7-9-11-13-18(20)21/h6,8,10,12,15-17,19H,2-5,7,9,11,13-14H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H30O5/c1-2-16(19)17-14-15(22-23-17)12-10-8-6-4-3-5-7-9-11-13-18(20)21/h6,8,10,12,15-17,19H,2-5,7,9,11,13-14H2,1H3,(H,20,21)/b8-6-,12-10+/t15-,16-,17-/m1/s1

AuxInfo 1/1/N:9,12,13,10,15,4,17,2,16,1,14,3,11,6,7,18,8,5,23,19,22,20,21/E:(20,21)/F:9,12,13,10,15,4,17,2,16,1,14,3,11,6,7,18,8,5,23,22,19,20,21/rA:53cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3s6;s6;;s4;s5;s9;s10;s11;s13;s14;s15s16;s8s12;d5;s7;s8s20;s5;s18;s1;s2;s3;s4;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s23;/rC:2.6496,.5326,0;3.6274,.3231,0;1.9793,-.2095,0;4.2978,1.0652,0;12.1203,-.6107,0;;1.0015,0,0;-.3065,.9518,0;-3.7332,-.5714,0;5.2756,.8557,0;11.1425,-.4012,0;-2.8194,-.1652,0;6.2534,.6462,0;10.1646,-.1917,0;7.2312,.4367,0;9.1868,.0177,0;8.209,.2272,0;-1.9056,.241,0;12.4278,-1.5623,0;1.3133,.9518,0;.5008,1.5426,0;12.7906,.1313,0;-2.3118,1.1548,0;2.4959,1.0084,0;3.7812,-.1527,0;2.1331,-.6853,0;4.144,1.5409,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;-3.9363,-.1145,0;-3.5301,-1.0283,0;-4.1901,-.7745,0;5.3803,1.3446,0;5.1708,.3668,0;11.0377,-.8901,0;11.2472,.0877,0;-2.6163,-.6221,0;-3.0225,.2917,0;6.3581,1.1351,0;6.1487,.1573,0;10.0599,-.6807,0;10.2694,.2972,0;7.336,.9256,0;7.1265,-.0522,0;9.0821,-.4712,0;9.2916,.5066,0;8.3138,.7161,0;8.1043,-.2617,0;-1.7025,-.2159,0;13.2795,.0266,0;-2.0177,1.5591,0;

Duplicates ChEBI192947_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192947_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192947_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192947_p0.sdf

Formula	C₁₈H₃₀O₅
MW	326.43
InChIKey	NHKZWYFRFFWLDJ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	11
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.7741
PSA	75.99
MR	90.6816
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.82761
PM7_Total_Energy_ev	-4090.3591
PM7_Electronic_Energy_ev	-32762.28807
PM7_Dipole_Debye	2.4729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	0.014
PM7_COSMO_Area_square_ang	360.97
PM7_COSMO_Volue_cubic_ang	435.23
PM7_Electron_Affinity_ev	-0.014
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	9.145
PM7_Global_Hardness_ev	4.5725
PM7_Global_Softness_ev	0.21869874248223073
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-1.143125
PM7_Electrophilicity_ev	2.272271432476763
OPENEYE_Name	(9~{Z},11~{E})-12-[(3~{S},5~{R})-5-[(1~{R})-1-hydroxypropyl]dioxolan-3-yl]dodeca-9,11-dienoic acid
SMILES	C(=CC1CC(OO1)C(CC)O)C=CCCCCCCCC(=O)O
Canonical_SMILES	CC[C@H]([C@H]1C[C@H](OO1)/C=C/C=CCCCCCCCC(=O)O)O
InChI	1/C18H30O5/c1-2-16(19)17-14-15(22-23-17)12-10-8-6-4-3-5-7-9-11-13-18(20)21/h6,8,10,12,15-17,19H,2-5,7,9,11,13-14H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H30O5/c1-2-16(19)17-14-15(22-23-17)12-10-8-6-4-3-5-7-9-11-13-18(20)21/h6,8,10,12,15-17,19H,2-5,7,9,11,13-14H2,1H3,(H,20,21)/b8-6-,12-10+/t15-,16-,17-/m1/s1
AuxInfo	1/1/N:9,12,13,10,15,4,17,2,16,1,14,3,11,6,7,18,8,5,23,19,22,20,21/E:(20,21)/F:9,12,13,10,15,4,17,2,16,1,14,3,11,6,7,18,8,5,23,22,19,20,21/rA:53cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3s6;s6;;s4;s5;s9;s10;s11;s13;s14;s15s16;s8s12;d5;s7;s8s20;s5;s18;s1;s2;s3;s4;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s23;/rC:2.6496,.5326,0;3.6274,.3231,0;1.9793,-.2095,0;4.2978,1.0652,0;12.1203,-.6107,0;;1.0015,0,0;-.3065,.9518,0;-3.7332,-.5714,0;5.2756,.8557,0;11.1425,-.4012,0;-2.8194,-.1652,0;6.2534,.6462,0;10.1646,-.1917,0;7.2312,.4367,0;9.1868,.0177,0;8.209,.2272,0;-1.9056,.241,0;12.4278,-1.5623,0;1.3133,.9518,0;.5008,1.5426,0;12.7906,.1313,0;-2.3118,1.1548,0;2.4959,1.0084,0;3.7812,-.1527,0;2.1331,-.6853,0;4.144,1.5409,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;-3.9363,-.1145,0;-3.5301,-1.0283,0;-4.1901,-.7745,0;5.3803,1.3446,0;5.1708,.3668,0;11.0377,-.8901,0;11.2472,.0877,0;-2.6163,-.6221,0;-3.0225,.2917,0;6.3581,1.1351,0;6.1487,.1573,0;10.0599,-.6807,0;10.2694,.2972,0;7.336,.9256,0;7.1265,-.0522,0;9.0821,-.4712,0;9.2916,.5066,0;8.3138,.7161,0;8.1043,-.2617,0;-1.7025,-.2159,0;13.2795,.0266,0;-2.0177,1.5591,0;
Duplicates	ChEBI192947_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192947_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192947_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192947_p0.sdf