CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181867_s0_p7 (97251)

Formula C₂₀H₃₁O₆

MW 367.46

InChIKey CBJRVSWMDLZAQD-GWHUPIFANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 1.4827

PSA 118.22

MR 98.977

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.28075

PM7_Total_Energy_ev -4649.01353

PM7_Electronic_Energy_ev -39522.05724

PM7_Dipole_Debye 24.43874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.236

PM7_LUMO_Energy_ev 3.528

PM7_COSMO_Area_square_ang 367.31

PM7_COSMO_Volue_cubic_ang 459.25

PM7_Electron_Affinity_ev -3.528

PM7_Ionization_Energy_ev 5.236

PM7_Energy_Gap_ev 8.764

PM7_Global_Hardness_ev 4.382

PM7_Global_Softness_ev 0.22820629849383842

PM7_Chemical_Potential_ev -0.854

PM7_Electronigativity_ev 0.854

PM7_Back_Donation_Energy_ev -1.0955

PM7_Electrophilicity_ev 0.08321725239616613

OPENEYE_Name (~{E})-4-[(1~{R},4~{a}~{S},5~{R},6~{S},8~{a}~{R})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-2-[(1~{R})-1,2-dihydroxyethyl]but-2-enoate

SMILES C1(=C)CCC2C(C1CC=C(C(=O)[O-])C(CO)O)(CCC(C2(C)CO)O)C

Canonical_SMILES OC[C@@H](/C(=CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CC[C@@H]([C@@]2(C)CO)O)/C(=O)O)O

InChI 1/C20H32O6/c1-12-4-7-16-19(2,9-8-17(24)20(16,3)11-22)14(12)6-5-13(18(25)26)15(23)10-21/h5,14-17,21-24H,1,4,6-11H2,2-3H3,(H,25,26)/p-1/fC20H31O6/q-1

InChI_3D 1S/C20H32O6/c1-12-4-7-16-19(2,9-8-17(24)20(16,3)11-22)14(12)6-5-13(18(25)26)15(23)10-21/h5,14-17,21-24H,1,4,6-11H2,2-3H3,(H,25,26)/b13-5+/t14-,15+,16+,17+,19-,20+/m1/s1

AuxInfo 1/1/N:2,15,16,6,3,17,7,8,9,19,18,1,4,10,20,11,12,5,13,14,25,24,26,23,21,22/E:(25,26)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;s1;s6;;s8;s1;s7;s8;s9s10s11;s11s12;s13;s14;s3s10;s14;;s4s19;d5;s5;s12;s18;s19;s20;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;s26;/rC:;-.8653,-.5012,0;2.6327,-2.6069,0;2.2893,-3.5461,0;2.9311,-4.313,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;.8679,-.4978,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;3.724,2.8547,0;1.9909,-1.8399,0;1.4712,2.8487,0;.3193,-3.8907,0;1.3043,-3.7184,0;2.5878,-5.2522,0;3.9161,-4.1407,0;5.1971,.7051,0;.8255,3.6123,0;-.6658,-4.0629,0;1.4766,-4.7034,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.1252,-2.5207,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;.5468,-.8811,0;2.1697,.7573,0;3.6445,1.4777,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;1.6075,-2.1608,0;2.3744,-1.5191,0;1.0894,2.5258,0;1.853,3.1715,0;.4054,-4.3832,0;.2331,-3.3981,0;1.2182,-3.2258,0;5.5183,1.0883,0;.3334,3.5236,0;-.8374,-4.5326,0;1.0931,-5.0243,0;

Duplicates ChEBI181867_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181867_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181867_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181867_s0_p7.sdf

Formula	C₂₀H₃₁O₆
MW	367.46
InChIKey	CBJRVSWMDLZAQD-GWHUPIFANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	1.4827
PSA	118.22
MR	98.977
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.28075
PM7_Total_Energy_ev	-4649.01353
PM7_Electronic_Energy_ev	-39522.05724
PM7_Dipole_Debye	24.43874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.236
PM7_LUMO_Energy_ev	3.528
PM7_COSMO_Area_square_ang	367.31
PM7_COSMO_Volue_cubic_ang	459.25
PM7_Electron_Affinity_ev	-3.528
PM7_Ionization_Energy_ev	5.236
PM7_Energy_Gap_ev	8.764
PM7_Global_Hardness_ev	4.382
PM7_Global_Softness_ev	0.22820629849383842
PM7_Chemical_Potential_ev	-0.854
PM7_Electronigativity_ev	0.854
PM7_Back_Donation_Energy_ev	-1.0955
PM7_Electrophilicity_ev	0.08321725239616613
OPENEYE_Name	(~{E})-4-[(1~{R},4~{a}~{S},5~{R},6~{S},8~{a}~{R})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-2-[(1~{R})-1,2-dihydroxyethyl]but-2-enoate
SMILES	C1(=C)CCC2C(C1CC=C(C(=O)[O-])C(CO)O)(CCC(C2(C)CO)O)C
Canonical_SMILES	OC[C@@H](/C(=CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CC[C@@H]([C@@]2(C)CO)O)/C(=O)O)O
InChI	1/C20H32O6/c1-12-4-7-16-19(2,9-8-17(24)20(16,3)11-22)14(12)6-5-13(18(25)26)15(23)10-21/h5,14-17,21-24H,1,4,6-11H2,2-3H3,(H,25,26)/p-1/fC20H31O6/q-1
InChI_3D	1S/C20H32O6/c1-12-4-7-16-19(2,9-8-17(24)20(16,3)11-22)14(12)6-5-13(18(25)26)15(23)10-21/h5,14-17,21-24H,1,4,6-11H2,2-3H3,(H,25,26)/b13-5+/t14-,15+,16+,17+,19-,20+/m1/s1
AuxInfo	1/1/N:2,15,16,6,3,17,7,8,9,19,18,1,4,10,20,11,12,5,13,14,25,24,26,23,21,22/E:(25,26)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;s1;s6;;s8;s1;s7;s8;s9s10s11;s11s12;s13;s14;s3s10;s14;;s4s19;d5;s5;s12;s18;s19;s20;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;s26;/rC:;-.8653,-.5012,0;2.6327,-2.6069,0;2.2893,-3.5461,0;2.9311,-4.313,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;.8679,-.4978,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;3.724,2.8547,0;1.9909,-1.8399,0;1.4712,2.8487,0;.3193,-3.8907,0;1.3043,-3.7184,0;2.5878,-5.2522,0;3.9161,-4.1407,0;5.1971,.7051,0;.8255,3.6123,0;-.6658,-4.0629,0;1.4766,-4.7034,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.1252,-2.5207,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;.5468,-.8811,0;2.1697,.7573,0;3.6445,1.4777,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;1.6075,-2.1608,0;2.3744,-1.5191,0;1.0894,2.5258,0;1.853,3.1715,0;.4054,-4.3832,0;.2331,-3.3981,0;1.2182,-3.2258,0;5.5183,1.0883,0;.3334,3.5236,0;-.8374,-4.5326,0;1.0931,-5.0243,0;
Duplicates	ChEBI181867_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181867_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181867_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181867_s0_p7.sdf