CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9135 (4115)

Formula C₂₀H₂₆O₆

MW 362.42

InChIKey BTRYMTRPHJVMRG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.197

PSA 93.06

MR 91.3236

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.17981

PM7_Total_Energy_ev -4578.75877

PM7_Electronic_Energy_ev -41611.07751

PM7_Dipole_Debye 9.74099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.94

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 317.48

PM7_COSMO_Volue_cubic_ang 420.58

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 9.94

PM7_Energy_Gap_ev 9.636

PM7_Global_Hardness_ev 4.818

PM7_Global_Softness_ev 0.20755500207555003

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -1.2045

PM7_Electrophilicity_ev 2.722590701535907

OPENEYE_Name (1'~{S},3~{S},3~{a}~{R},4~{R},6'~{S},7'~{R},7~{a}~{R},9'~{S})-3,7'-dihydroxy-7~{a}-methyl-10'-methylene-spiro[1,3,3~{a},5,6,7-hexahydroisobenzofuran-4,5'-3-oxatricyclo[7.2.1.0^{1,6}]dodecane]-2',11'-dione

SMILES C1(=C)C(=O)C23C(=O)OCC4(C2C(CC1C3)O)CCCC5(C4C(OC5)O)C

Canonical_SMILES C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)OC[C@@]13CCC[C@@]2([C@H]1[C@@H](O)OC2)C)O

InChI 1/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,16,21,23H,1,3-9H2,2H3

InChI_3D 1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,16,21,23H,1,3-9H2,2H3/t11-,12-,13+,14-,16+,18+,19-,20+/m1/s1

AuxInfo 1/0/N:4,20,5,7,6,8,9,11,10,1,12,15,13,14,2,16,3,19,18,17,25,21,26,22,24,23/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;;s5;s5;;;;;s1s8s9;;;s8s13;s14;s2s3s9s13;s6s10s13s14;s7s11s14;s19;d2;d3;s3s10;s11s16;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s25;s26;/rC:;-.6235,.7818,0;-1.2272,2.3201,0;-.4339,-.901,0;1.5504,4.6189,0;.6495,4.1851,0;2.3767,4.0556,0;1.6235,.7818,0;1.3653,-.9309,0;-.2515,3.7512,0;2.993,2.3356,0;1,0,0;.5,2.1906,0;1.401,2.6245,0;1.401,1.7568,0;1.5352,1.6336,0;-.401,1.7568,0;.5747,3.1878,0;2.3019,3.0584,0;3.9494,3.6487,0;-1.5984,.5593,0;-2.1282,1.8862,0;-1.1525,3.3173,0;2.5191,1.455,0;1.6235,2.7317,0;.5357,1.6037,0;-.1522,-1.3141,0;-.9325,-.9383,0;1.2586,5.0249,0;1.8995,4.9769,0;.1519,4.1353,0;.514,4.6664,0;2.5823,4.5114,0;2.8612,3.9322,0;2.074,.9988,0;1.9352,.3909,0;1.3778,-1.4307,0;.8753,-1.0299,0;-.5434,4.1571,0;.0976,4.1091,0;3.3163,2.717,0;3.4061,2.054,0;.7831,.4505,0;.0869,2.4723,0;.9756,2.3617,0;1.901,1.7568,0;1.4978,1.135,0;4.118,3.178,0;3.7807,4.1194,0;4.4201,3.8174,0;2.1013,2.8791,0;.2987,1.1634,0;

Duplicates ChEBI9135

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9135.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9135.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9135.sdf

Formula	C₂₀H₂₆O₆
MW	362.42
InChIKey	BTRYMTRPHJVMRG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.197
PSA	93.06
MR	91.3236
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.17981
PM7_Total_Energy_ev	-4578.75877
PM7_Electronic_Energy_ev	-41611.07751
PM7_Dipole_Debye	9.74099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.94
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	317.48
PM7_COSMO_Volue_cubic_ang	420.58
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	9.94
PM7_Energy_Gap_ev	9.636
PM7_Global_Hardness_ev	4.818
PM7_Global_Softness_ev	0.20755500207555003
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-1.2045
PM7_Electrophilicity_ev	2.722590701535907
OPENEYE_Name	(1'~{S},3~{S},3~{a}~{R},4~{R},6'~{S},7'~{R},7~{a}~{R},9'~{S})-3,7'-dihydroxy-7~{a}-methyl-10'-methylene-spiro[1,3,3~{a},5,6,7-hexahydroisobenzofuran-4,5'-3-oxatricyclo[7.2.1.0^{1,6}]dodecane]-2',11'-dione
SMILES	C1(=C)C(=O)C23C(=O)OCC4(C2C(CC1C3)O)CCCC5(C4C(OC5)O)C
Canonical_SMILES	C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)OC[C@@]13CCC[C@@]2([C@H]1[C@@H](O)OC2)C)O
InChI	1/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,16,21,23H,1,3-9H2,2H3
InChI_3D	1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,16,21,23H,1,3-9H2,2H3/t11-,12-,13+,14-,16+,18+,19-,20+/m1/s1
AuxInfo	1/0/N:4,20,5,7,6,8,9,11,10,1,12,15,13,14,2,16,3,19,18,17,25,21,26,22,24,23/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;;s5;s5;;;;;s1s8s9;;;s8s13;s14;s2s3s9s13;s6s10s13s14;s7s11s14;s19;d2;d3;s3s10;s11s16;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s25;s26;/rC:;-.6235,.7818,0;-1.2272,2.3201,0;-.4339,-.901,0;1.5504,4.6189,0;.6495,4.1851,0;2.3767,4.0556,0;1.6235,.7818,0;1.3653,-.9309,0;-.2515,3.7512,0;2.993,2.3356,0;1,0,0;.5,2.1906,0;1.401,2.6245,0;1.401,1.7568,0;1.5352,1.6336,0;-.401,1.7568,0;.5747,3.1878,0;2.3019,3.0584,0;3.9494,3.6487,0;-1.5984,.5593,0;-2.1282,1.8862,0;-1.1525,3.3173,0;2.5191,1.455,0;1.6235,2.7317,0;.5357,1.6037,0;-.1522,-1.3141,0;-.9325,-.9383,0;1.2586,5.0249,0;1.8995,4.9769,0;.1519,4.1353,0;.514,4.6664,0;2.5823,4.5114,0;2.8612,3.9322,0;2.074,.9988,0;1.9352,.3909,0;1.3778,-1.4307,0;.8753,-1.0299,0;-.5434,4.1571,0;.0976,4.1091,0;3.3163,2.717,0;3.4061,2.054,0;.7831,.4505,0;.0869,2.4723,0;.9756,2.3617,0;1.901,1.7568,0;1.4978,1.135,0;4.118,3.178,0;3.7807,4.1194,0;4.4201,3.8174,0;2.1013,2.8791,0;.2987,1.1634,0;
Duplicates	ChEBI9135
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9135.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9135.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9135.sdf