CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28269 (8120)

Formula C₂₀H₃₂O₆

MW 368.47

InChIKey ROUDCKODIMKLNO-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 2.6541

PSA 111.9

MR 100.161

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.89479

PM7_Total_Energy_ev -4661.85814

PM7_Electronic_Energy_ev -38073.97388

PM7_Dipole_Debye 2.18256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.189

PM7_LUMO_Energy_ev 0.332

PM7_COSMO_Area_square_ang 404.25

PM7_COSMO_Volue_cubic_ang 496.83

PM7_Electron_Affinity_ev -0.332

PM7_Ionization_Energy_ev 10.189

PM7_Energy_Gap_ev 10.521

PM7_Global_Hardness_ev 5.2605

PM7_Global_Softness_ev 0.190095998479232

PM7_Chemical_Potential_ev -4.9285

PM7_Electronigativity_ev 4.9285

PM7_Back_Donation_Energy_ev -1.315125

PM7_Electrophilicity_ev 2.3087265706681874

OPENEYE_Name 7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]-6-oxo-heptanoic acid

SMILES C1(=O)CC(C(C1CC(=O)CCCCC(=O)O)C=CC(CCCCC)O)O

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

InChI 1/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+/m0/s1

AuxInfo 1/1/N:10,14,17,18,15,16,19,12,13,3,2,11,6,20,4,8,7,9,1,5,26,22,25,21,23,24/E:(25,26)/F:10,14,17,18,15,16,19,12,13,3,2,11,6,20,4,8,7,9,1,5,26,22,25,21,24,23/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;s1;s1;s2s7;s6s8;;s4s7;s4;s5;s10;s12;s13s15;s14;s17;s18;s3s19;d1;d4;d5;s5;s9;s20;s2;s3;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;s26;/rC:;-1.6745,2.8406,0;-2.6522,2.6305,0;2.8221,-.1708,0;6.872,2.7615,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-6.6766,7.0807,0;1.9092,.2375,0;3.6321,.4157,0;6.062,2.175,0;-6.0059,6.339,0;4.4421,1.0021,0;5.2521,1.5886,0;-5.3351,5.5973,0;-4.6644,4.8556,0;-3.9937,4.1139,0;-3.3229,3.3722,0;.5869,-.8097,0;2.925,-1.1655,0;7.7849,2.3533,0;6.7691,3.7562,0;-2.9071,.2411,0;-4.0646,2.7015,0;-1.521,3.3164,0;-2.8057,2.1547,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-6.3057,7.4161,0;-7.0474,6.7454,0;-7.012,7.4516,0;1.7051,-.219,0;2.1134,.6939,0;3.3389,.8207,0;3.9253,.0107,0;6.3553,1.7701,0;5.7688,2.58,0;-5.635,6.6744,0;-6.3767,6.0037,0;4.1488,1.4071,0;4.7353,.5971,0;5.5453,1.1836,0;4.9588,1.9936,0;-4.9643,5.9327,0;-5.706,5.262,0;-4.2935,5.191,0;-5.0352,4.5203,0;-3.6228,4.4493,0;-4.3645,3.7786,0;-2.9521,3.7076,0;7.1741,4.0494,0;-2.9596,-.2561,0;-3.9596,2.2127,0;

Duplicates ChEBI28269

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28269.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28269.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28269.sdf

Formula	C₂₀H₃₂O₆
MW	368.47
InChIKey	ROUDCKODIMKLNO-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	2.6541
PSA	111.9
MR	100.161
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.89479
PM7_Total_Energy_ev	-4661.85814
PM7_Electronic_Energy_ev	-38073.97388
PM7_Dipole_Debye	2.18256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.189
PM7_LUMO_Energy_ev	0.332
PM7_COSMO_Area_square_ang	404.25
PM7_COSMO_Volue_cubic_ang	496.83
PM7_Electron_Affinity_ev	-0.332
PM7_Ionization_Energy_ev	10.189
PM7_Energy_Gap_ev	10.521
PM7_Global_Hardness_ev	5.2605
PM7_Global_Softness_ev	0.190095998479232
PM7_Chemical_Potential_ev	-4.9285
PM7_Electronigativity_ev	4.9285
PM7_Back_Donation_Energy_ev	-1.315125
PM7_Electrophilicity_ev	2.3087265706681874
OPENEYE_Name	7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]-6-oxo-heptanoic acid
SMILES	C1(=O)CC(C(C1CC(=O)CCCCC(=O)O)C=CC(CCCCC)O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O)O
InChI	1/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+/m0/s1
AuxInfo	1/1/N:10,14,17,18,15,16,19,12,13,3,2,11,6,20,4,8,7,9,1,5,26,22,25,21,23,24/E:(25,26)/F:10,14,17,18,15,16,19,12,13,3,2,11,6,20,4,8,7,9,1,5,26,22,25,21,24,23/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;s1;s1;s2s7;s6s8;;s4s7;s4;s5;s10;s12;s13s15;s14;s17;s18;s3s19;d1;d4;d5;s5;s9;s20;s2;s3;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;s26;/rC:;-1.6745,2.8406,0;-2.6522,2.6305,0;2.8221,-.1708,0;6.872,2.7615,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-6.6766,7.0807,0;1.9092,.2375,0;3.6321,.4157,0;6.062,2.175,0;-6.0059,6.339,0;4.4421,1.0021,0;5.2521,1.5886,0;-5.3351,5.5973,0;-4.6644,4.8556,0;-3.9937,4.1139,0;-3.3229,3.3722,0;.5869,-.8097,0;2.925,-1.1655,0;7.7849,2.3533,0;6.7691,3.7562,0;-2.9071,.2411,0;-4.0646,2.7015,0;-1.521,3.3164,0;-2.8057,2.1547,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-6.3057,7.4161,0;-7.0474,6.7454,0;-7.012,7.4516,0;1.7051,-.219,0;2.1134,.6939,0;3.3389,.8207,0;3.9253,.0107,0;6.3553,1.7701,0;5.7688,2.58,0;-5.635,6.6744,0;-6.3767,6.0037,0;4.1488,1.4071,0;4.7353,.5971,0;5.5453,1.1836,0;4.9588,1.9936,0;-4.9643,5.9327,0;-5.706,5.262,0;-4.2935,5.191,0;-5.0352,4.5203,0;-3.6228,4.4493,0;-4.3645,3.7786,0;-2.9521,3.7076,0;7.1741,4.0494,0;-2.9596,-.2561,0;-3.9596,2.2127,0;
Duplicates	ChEBI28269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28269.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28269.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28269.sdf