CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9381 (4261)

Formula C₂₄H₃₄O₉

MW 466.53

InChIKey BXFOFFBJRFZBQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.6927

PSA 120.89

MR 115.257

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.74362

PM7_Total_Energy_ev -6064.26323

PM7_Electronic_Energy_ev -59877.12245

PM7_Dipole_Debye 3.85098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.886

PM7_LUMO_Energy_ev 0.279

PM7_COSMO_Area_square_ang 430.04

PM7_COSMO_Volue_cubic_ang 558.6

PM7_Electron_Affinity_ev -0.279

PM7_Ionization_Energy_ev 9.886

PM7_Energy_Gap_ev 10.165

PM7_Global_Hardness_ev 5.0825

PM7_Global_Softness_ev 0.19675356615838663

PM7_Chemical_Potential_ev -4.8035

PM7_Electronigativity_ev 4.8035

PM7_Back_Donation_Energy_ev -1.270625

PM7_Electrophilicity_ev 2.2699077471716675

OPENEYE_Name [(1~{S},2~{R},4~{S},7~{R},9~{R},10~{R},11~{S},12~{S})-11-acetoxy-2-(acetoxymethyl)-10-hydroxy-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate

SMILES C1=C(C(CC2(C1OC3C(C(C2(C34CO4)C)OC(=O)C)O)COC(=O)C)OC(=O)CC(C)C)C

Canonical_SMILES CC(CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@@H](C=C1C)O[C@H]1[C@]3([C@]2(C)[C@H](OC(=O)C)[C@H]1O)CO3)C

InChI 1/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3

InChI_3D 1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1

AuxInfo 1/0/N:20,21,16,18,17,19,22,1,6,23,7,24,2,4,3,9,8,5,11,12,10,14,13,15,26,25,27,30,33,28,32,31,29/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;s2s6;;s10;s11;s6s8;s12s13;s7s10s14;s2;s3;s4;s14;;;s5;s13;s20s21s22;d3;d4;d5;s7s15;s8s10;s11;s5s9;s3s12;s4s23;s1;s6;s6;s7;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s30;/rC:-.5567,.9686,0;;-.3038,1.5296,0;-2.0921,-1.5023,0;.5546,-2.2935,0;-1.6717,-.9626,0;-4.8876,.4111,0;-1.6686,.9633,0;-.5575,-.9657,0;-3.3473,1.9351,0;-2.4187,1.5039,0;-2.4244,.3827,0;-2.2261,-.0023,0;-3.3473,-.0023,0;-3.9136,.966,0;1.75,-.0017,0;.688,1.6576,0;-2.0922,-2.5023,0;-4.2181,-1.5203,0;2.7763,-2.0399,0;3.3728,-3.3221,0;1.494,-2.6364,0;-1.2261,-.0023,0;2.4334,-2.9793,0;-.9105,2.3245,0;-2.9582,-1.0023,0;-.212,-2.9356,0;-4.8812,1.532,0;-2.2261,1.9351,0;-1.9157,3.1801,0;.3819,-1.3086,0;-.6888,.6067,0;-1.2261,-1.0023,0;-.3073,1.402,0;-1.5858,-1.4552,0;-2.1417,-1.1332,0;-4.7193,-.0597,0;-5.3805,.3271,0;-1.4176,.5309,0;-.6452,-1.4579,0;-3.5962,2.3688,0;-1.9242,1.43,0;-2.295,-.1003,0;1.7505,.4983,0;1.7495,-.5017,0;2.25,-.0022,0;.624,2.1535,0;.752,1.1617,0;1.1839,1.7216,0;-2.5922,-2.5023,0;-1.5922,-2.5023,0;-2.0922,-3.0023,0;-3.7843,-1.7691,0;-4.6518,-1.2715,0;-4.4668,-1.954,0;3.246,-2.2113,0;2.3066,-1.8685,0;2.9477,-1.5702,0;3.5442,-2.8524,0;3.2014,-3.7918,0;3.8425,-3.4936,0;1.3226,-3.1061,0;1.6655,-2.1667,0;-.7261,-.0023,0;-1.2261,.4977,0;2.262,-3.449,0;-2.2586,3.544,0;

Duplicates ChEBI9381;ChEBI181947

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9381.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9381.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9381.sdf

Formula	C₂₄H₃₄O₉
MW	466.53
InChIKey	BXFOFFBJRFZBQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.6927
PSA	120.89
MR	115.257
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.74362
PM7_Total_Energy_ev	-6064.26323
PM7_Electronic_Energy_ev	-59877.12245
PM7_Dipole_Debye	3.85098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.886
PM7_LUMO_Energy_ev	0.279
PM7_COSMO_Area_square_ang	430.04
PM7_COSMO_Volue_cubic_ang	558.6
PM7_Electron_Affinity_ev	-0.279
PM7_Ionization_Energy_ev	9.886
PM7_Energy_Gap_ev	10.165
PM7_Global_Hardness_ev	5.0825
PM7_Global_Softness_ev	0.19675356615838663
PM7_Chemical_Potential_ev	-4.8035
PM7_Electronigativity_ev	4.8035
PM7_Back_Donation_Energy_ev	-1.270625
PM7_Electrophilicity_ev	2.2699077471716675
OPENEYE_Name	[(1~{S},2~{R},4~{S},7~{R},9~{R},10~{R},11~{S},12~{S})-11-acetoxy-2-(acetoxymethyl)-10-hydroxy-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
SMILES	C1=C(C(CC2(C1OC3C(C(C2(C34CO4)C)OC(=O)C)O)COC(=O)C)OC(=O)CC(C)C)C
Canonical_SMILES	CC(CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@@H](C=C1C)O[C@H]1[C@]3([C@]2(C)[C@H](OC(=O)C)[C@H]1O)CO3)C
InChI	1/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3
InChI_3D	1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1
AuxInfo	1/0/N:20,21,16,18,17,19,22,1,6,23,7,24,2,4,3,9,8,5,11,12,10,14,13,15,26,25,27,30,33,28,32,31,29/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;s2s6;;s10;s11;s6s8;s12s13;s7s10s14;s2;s3;s4;s14;;;s5;s13;s20s21s22;d3;d4;d5;s7s15;s8s10;s11;s5s9;s3s12;s4s23;s1;s6;s6;s7;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s30;/rC:-.5567,.9686,0;;-.3038,1.5296,0;-2.0921,-1.5023,0;.5546,-2.2935,0;-1.6717,-.9626,0;-4.8876,.4111,0;-1.6686,.9633,0;-.5575,-.9657,0;-3.3473,1.9351,0;-2.4187,1.5039,0;-2.4244,.3827,0;-2.2261,-.0023,0;-3.3473,-.0023,0;-3.9136,.966,0;1.75,-.0017,0;.688,1.6576,0;-2.0922,-2.5023,0;-4.2181,-1.5203,0;2.7763,-2.0399,0;3.3728,-3.3221,0;1.494,-2.6364,0;-1.2261,-.0023,0;2.4334,-2.9793,0;-.9105,2.3245,0;-2.9582,-1.0023,0;-.212,-2.9356,0;-4.8812,1.532,0;-2.2261,1.9351,0;-1.9157,3.1801,0;.3819,-1.3086,0;-.6888,.6067,0;-1.2261,-1.0023,0;-.3073,1.402,0;-1.5858,-1.4552,0;-2.1417,-1.1332,0;-4.7193,-.0597,0;-5.3805,.3271,0;-1.4176,.5309,0;-.6452,-1.4579,0;-3.5962,2.3688,0;-1.9242,1.43,0;-2.295,-.1003,0;1.7505,.4983,0;1.7495,-.5017,0;2.25,-.0022,0;.624,2.1535,0;.752,1.1617,0;1.1839,1.7216,0;-2.5922,-2.5023,0;-1.5922,-2.5023,0;-2.0922,-3.0023,0;-3.7843,-1.7691,0;-4.6518,-1.2715,0;-4.4668,-1.954,0;3.246,-2.2113,0;2.3066,-1.8685,0;2.9477,-1.5702,0;3.5442,-2.8524,0;3.2014,-3.7918,0;3.8425,-3.4936,0;1.3226,-3.1061,0;1.6655,-2.1667,0;-.7261,-.0023,0;-1.2261,.4977,0;2.262,-3.449,0;-2.2586,3.544,0;
Duplicates	ChEBI9381;ChEBI181947
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9381.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9381.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9381.sdf