CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191522_s0 (105312)

Formula C₂₄H₃₂O₁₀

MW 480.51

InChIKey VSUJAXGURPSNJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.2037

PSA 126.96

MR 117.54

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -393.11192

PM7_Total_Energy_ev -6332.40645

PM7_Electronic_Energy_ev -58688.49234

PM7_Dipole_Debye 4.66483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 472.67

PM7_COSMO_Volue_cubic_ang 591.87

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.609593778280543

OPENEYE_Name [(1~{R},6~{S},7~{R},7~{a}~{S})-4-(acetoxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7~{a}-dihydro-1~{H}-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (2~{S})-2-acetoxy-3-methyl-butanoate

SMILES C1=C2C(=COC(C2C3(C1OC(=O)CC(C)C)CO3)OC(=O)C(C(C)C)OC(=O)C)COC(=O)C

Canonical_SMILES CC(CC(=O)O[C@H]1C=C2[C@@H]([C@]31CO3)[C@H](OC=C2COC(=O)C)OC(=O)[C@H](C(C)C)OC(=O)C)C

InChI 1/C24H32O10/c1-12(2)7-19(27)33-18-8-17-16(9-29-14(5)25)10-30-23(20(17)24(18)11-31-24)34-22(28)21(13(3)4)32-15(6)26/h8,10,12-13,18,20-21,23H,7,9,11H2,1-6H3

InChI_3D 1S/C24H32O10/c1-12(2)7-19(27)33-18-8-17-16(9-29-14(5)25)10-30-23(20(17)24(18)11-31-24)34-22(28)21(13(3)4)32-15(6)26/h8,10,12-13,18,20-21,23H,7,9,11H2,1-6H3/t18-,20+,21-,23+,24+/m0/s1

AuxInfo 1/0/N:16,17,18,19,14,15,21,1,20,2,9,23,24,5,6,4,3,10,7,11,22,8,12,13,25,26,27,28,33,29,30,34,31,32/E:(1,2)(3,4)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;;;;;s1;s3;s11;s9s10s11;s5;s6;;;;;s4;s7;s8;s16s17s21;s18s19s22;d5;d6;d7;d8;s2s12;s9s13;s7s10;s8s12;s5s20;s6s22;s1;s2;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;-1.3271,-2.3523,0;-.309,-.9511,0;-1.2226,-1.3578,0;-3.7541,-.589,0;1.3632,-6.4145,0;1.6261,2.3282,0;-.0819,-4.1983,0;2.2872,-.7431,0;1,0,0;.5,-1.5388,0;.3955,-2.5334,0;1.309,-.9511,0;-3.8587,-1.5835,0;1.6051,-7.3848,0;2.4116,4.4218,0;1.3125,5.3118,0;-.5684,-6.3808,0;-1.7806,-5.6525,0;-2.0316,-.77,0;1.5216,3.3227,0;.16,-5.1686,0;1.417,4.3172,0;-.8103,-5.4105,0;-4.5632,-.0012,0;2.0825,-5.7199,0;2.5396,1.9215,0;-1.0432,-3.9227,0;-.5181,-2.9401,0;1.9781,-1.6942,0;.8171,1.7404,0;.6374,-3.5037,0;-2.8406,-.1822,0;.4019,-6.1389,0;-.2939,.4045,0;-1.7839,-2.5557,0;2.2697,-.2434,0;2.7823,-.8127,0;1.4891,.104,0;.0432,-1.7422,0;.8943,-2.4985,0;-4.3559,-1.5312,0;-3.3614,-1.6357,0;-3.9109,-2.0807,0;2.0902,-7.2639,0;1.1199,-7.5058,0;1.726,-7.87,0;2.4638,3.9245,0;2.3593,4.919,0;2.9088,4.474,0;1.8098,5.364,0;.8152,5.2595,0;1.2602,5.809,0;-.0832,-6.2599,0;-1.0535,-6.5018,0;-.4474,-6.866,0;-1.6597,-6.1376,0;-1.9016,-5.1673,0;-2.2658,-5.7734,0;-2.3255,-1.1745,0;-1.7377,-.3655,0;2.0188,3.375,0;1.0243,3.2705,0;.6451,-5.0477,0;.9198,4.265,0;-.9313,-4.9254,0;

Duplicates ChEBI191522_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191522_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191522_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191522_s0.sdf

Formula	C₂₄H₃₂O₁₀
MW	480.51
InChIKey	VSUJAXGURPSNJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.2037
PSA	126.96
MR	117.54
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-393.11192
PM7_Total_Energy_ev	-6332.40645
PM7_Electronic_Energy_ev	-58688.49234
PM7_Dipole_Debye	4.66483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	472.67
PM7_COSMO_Volue_cubic_ang	591.87
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.609593778280543
OPENEYE_Name	[(1~{R},6~{S},7~{R},7~{a}~{S})-4-(acetoxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7~{a}-dihydro-1~{H}-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (2~{S})-2-acetoxy-3-methyl-butanoate
SMILES	C1=C2C(=COC(C2C3(C1OC(=O)CC(C)C)CO3)OC(=O)C(C(C)C)OC(=O)C)COC(=O)C
Canonical_SMILES	CC(CC(=O)O[C@H]1C=C2[C@@H]([C@]31CO3)[C@H](OC=C2COC(=O)C)OC(=O)[C@H](C(C)C)OC(=O)C)C
InChI	1/C24H32O10/c1-12(2)7-19(27)33-18-8-17-16(9-29-14(5)25)10-30-23(20(17)24(18)11-31-24)34-22(28)21(13(3)4)32-15(6)26/h8,10,12-13,18,20-21,23H,7,9,11H2,1-6H3
InChI_3D	1S/C24H32O10/c1-12(2)7-19(27)33-18-8-17-16(9-29-14(5)25)10-30-23(20(17)24(18)11-31-24)34-22(28)21(13(3)4)32-15(6)26/h8,10,12-13,18,20-21,23H,7,9,11H2,1-6H3/t18-,20+,21-,23+,24+/m0/s1
AuxInfo	1/0/N:16,17,18,19,14,15,21,1,20,2,9,23,24,5,6,4,3,10,7,11,22,8,12,13,25,26,27,28,33,29,30,34,31,32/E:(1,2)(3,4)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;;;;;s1;s3;s11;s9s10s11;s5;s6;;;;;s4;s7;s8;s16s17s21;s18s19s22;d5;d6;d7;d8;s2s12;s9s13;s7s10;s8s12;s5s20;s6s22;s1;s2;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;-1.3271,-2.3523,0;-.309,-.9511,0;-1.2226,-1.3578,0;-3.7541,-.589,0;1.3632,-6.4145,0;1.6261,2.3282,0;-.0819,-4.1983,0;2.2872,-.7431,0;1,0,0;.5,-1.5388,0;.3955,-2.5334,0;1.309,-.9511,0;-3.8587,-1.5835,0;1.6051,-7.3848,0;2.4116,4.4218,0;1.3125,5.3118,0;-.5684,-6.3808,0;-1.7806,-5.6525,0;-2.0316,-.77,0;1.5216,3.3227,0;.16,-5.1686,0;1.417,4.3172,0;-.8103,-5.4105,0;-4.5632,-.0012,0;2.0825,-5.7199,0;2.5396,1.9215,0;-1.0432,-3.9227,0;-.5181,-2.9401,0;1.9781,-1.6942,0;.8171,1.7404,0;.6374,-3.5037,0;-2.8406,-.1822,0;.4019,-6.1389,0;-.2939,.4045,0;-1.7839,-2.5557,0;2.2697,-.2434,0;2.7823,-.8127,0;1.4891,.104,0;.0432,-1.7422,0;.8943,-2.4985,0;-4.3559,-1.5312,0;-3.3614,-1.6357,0;-3.9109,-2.0807,0;2.0902,-7.2639,0;1.1199,-7.5058,0;1.726,-7.87,0;2.4638,3.9245,0;2.3593,4.919,0;2.9088,4.474,0;1.8098,5.364,0;.8152,5.2595,0;1.2602,5.809,0;-.0832,-6.2599,0;-1.0535,-6.5018,0;-.4474,-6.866,0;-1.6597,-6.1376,0;-1.9016,-5.1673,0;-2.2658,-5.7734,0;-2.3255,-1.1745,0;-1.7377,-.3655,0;2.0188,3.375,0;1.0243,3.2705,0;.6451,-5.0477,0;.9198,4.265,0;-.9313,-4.9254,0;
Duplicates	ChEBI191522_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191522_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191522_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191522_s0.sdf