CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9962 (4569)

Formula C₂₁H₂₈O₈

MW 408.45

InChIKey OIOLZODVFMMERF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP -0.1884

PSA 125.68

MR 101.285

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.26434

PM7_Total_Energy_ev -5318.25935

PM7_Electronic_Energy_ev -45684.22227

PM7_Dipole_Debye 5.24359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.903

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 388.61

PM7_COSMO_Volue_cubic_ang 483.08

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 9.903

PM7_Energy_Gap_ev 9.644

PM7_Global_Hardness_ev 4.822

PM7_Global_Softness_ev 0.20738282870178348

PM7_Chemical_Potential_ev -5.081

PM7_Electronigativity_ev 5.081

PM7_Back_Donation_Energy_ev -1.2055

PM7_Electrophilicity_ev 2.6769557237660724

OPENEYE_Name (3~{a}~{S},6~{a}~{R},8~{S},9~{a}~{R},9~{b}~{S})-3,6,9-trimethylene-8-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-2-one

SMILES C1(=C)C(=O)OC2C1CCC(=C)C3C2C(=C)C(C3)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2CCC3=C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2

InChI_3D 1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1

AuxInfo 1/0/N:6,5,7,8,9,10,21,3,1,4,11,12,14,19,13,17,16,18,15,2,20,28,26,25,27,22,29,24,23/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;d4;s3;s8;;s1s9;s3s10;s4s12;s4s10;s11s13;;s16;s16;s17;s18;s19;d2;s2s15;s19s20;s16;s17;s18;s21;s14s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;.9159,-.4326,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;1.6939,.1957,0;.7186,-3.997,0;;-.9097,-.4394,0;2.0965,-1.7773,0;-1.1263,-1.4261,0;1.1461,-1.4195,0;.5121,-2.2129,0;2.0502,-2.7917,0;-.4879,-2.2137,0;5.7711,-2.8667,0;5.6626,-3.8608,0;4.9678,-2.271,0;4.7416,-4.2634,0;4.0467,-2.6736,0;3.4793,-5.4754,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;3.9289,-3.6719,0;6.5504,-1.2998,0;7.409,-3.7473,0;4.0005,-.8127,0;2.7579,-6.168,0;3.0485,-2.7327,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;1.6163,.6896,0;2.1604,.0159,0;.2252,-4.0785,0;1.0358,-4.3835,0;-.313,.3899,0;.3096,.3926,0;-1.4097,-.4424,0;-1.0227,.0477,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.6398,-1.3109,0;.6584,-1.3092,0;1.0116,-2.2358,0;2.1317,-3.285,0;-.2491,-2.653,0;6.2509,-3.0073,0;5.7808,-4.3467,0;5.3305,-1.9269,0;5.0192,-4.6793,0;3.93,-2.1874,0;3.8255,-5.8361,0;3.133,-5.1148,0;7.0495,-1.2688,0;7.6865,-4.1631,0;4.2232,-.365,0;2.8775,-6.6535,0;

Duplicates ChEBI9962

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9962.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9962.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9962.sdf

Formula	C₂₁H₂₈O₈
MW	408.45
InChIKey	OIOLZODVFMMERF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	-0.1884
PSA	125.68
MR	101.285
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.26434
PM7_Total_Energy_ev	-5318.25935
PM7_Electronic_Energy_ev	-45684.22227
PM7_Dipole_Debye	5.24359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.903
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	388.61
PM7_COSMO_Volue_cubic_ang	483.08
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	9.903
PM7_Energy_Gap_ev	9.644
PM7_Global_Hardness_ev	4.822
PM7_Global_Softness_ev	0.20738282870178348
PM7_Chemical_Potential_ev	-5.081
PM7_Electronigativity_ev	5.081
PM7_Back_Donation_Energy_ev	-1.2055
PM7_Electrophilicity_ev	2.6769557237660724
OPENEYE_Name	(3~{a}~{S},6~{a}~{R},8~{S},9~{a}~{R},9~{b}~{S})-3,6,9-trimethylene-8-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-2-one
SMILES	C1(=C)C(=O)OC2C1CCC(=C)C3C2C(=C)C(C3)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2CCC3=C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2
InChI_3D	1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1
AuxInfo	1/0/N:6,5,7,8,9,10,21,3,1,4,11,12,14,19,13,17,16,18,15,2,20,28,26,25,27,22,29,24,23/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;d4;s3;s8;;s1s9;s3s10;s4s12;s4s10;s11s13;;s16;s16;s17;s18;s19;d2;s2s15;s19s20;s16;s17;s18;s21;s14s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;.9159,-.4326,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;1.6939,.1957,0;.7186,-3.997,0;;-.9097,-.4394,0;2.0965,-1.7773,0;-1.1263,-1.4261,0;1.1461,-1.4195,0;.5121,-2.2129,0;2.0502,-2.7917,0;-.4879,-2.2137,0;5.7711,-2.8667,0;5.6626,-3.8608,0;4.9678,-2.271,0;4.7416,-4.2634,0;4.0467,-2.6736,0;3.4793,-5.4754,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;3.9289,-3.6719,0;6.5504,-1.2998,0;7.409,-3.7473,0;4.0005,-.8127,0;2.7579,-6.168,0;3.0485,-2.7327,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;1.6163,.6896,0;2.1604,.0159,0;.2252,-4.0785,0;1.0358,-4.3835,0;-.313,.3899,0;.3096,.3926,0;-1.4097,-.4424,0;-1.0227,.0477,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.6398,-1.3109,0;.6584,-1.3092,0;1.0116,-2.2358,0;2.1317,-3.285,0;-.2491,-2.653,0;6.2509,-3.0073,0;5.7808,-4.3467,0;5.3305,-1.9269,0;5.0192,-4.6793,0;3.93,-2.1874,0;3.8255,-5.8361,0;3.133,-5.1148,0;7.0495,-1.2688,0;7.6865,-4.1631,0;4.2232,-.365,0;2.8775,-6.6535,0;
Duplicates	ChEBI9962
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9962.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9962.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9962.sdf