CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2527 (643)

Formula C₂₄H₃₄O₇

MW 434.53

InChIKey RNYBNBANBCQZON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.3462

PSA 91.43

MR 113.01

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.43829

PM7_Total_Energy_ev -5473.18298

PM7_Electronic_Energy_ev -52067.14705

PM7_Dipole_Debye 5.1144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.191

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 417.58

PM7_COSMO_Volue_cubic_ang 541.1

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 10.191

PM7_Energy_Gap_ev 9.601

PM7_Global_Hardness_ev 4.8005

PM7_Global_Softness_ev 0.20831163420477034

PM7_Chemical_Potential_ev -5.3905

PM7_Electronigativity_ev 5.3905

PM7_Back_Donation_Energy_ev -1.200125

PM7_Electrophilicity_ev 3.0265066399333405

OPENEYE_Name [(1~{S},2~{R},4~{S},4~{a}~{R},5~{R},8~{a}~{R})-4-acetoxy-1,2-dimethyl-1-[2-(5-oxo-2~{H}-furan-3-yl)ethyl]spiro[decalin-5,2'-oxirane]-4~{a}-yl]methyl acetate

SMILES C1=C(COC1=O)CCC2(C3CCCC4(C3(C(CC2C)OC(=O)C)COC(=O)C)CO4)C

Canonical_SMILES CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1CCC[C@@]12CO1)(C)CCC1=CC(=O)OC1)C

InChI 1/C24H34O7/c1-15-10-20(31-17(3)26)24(14-29-16(2)25)19(6-5-8-23(24)13-30-23)22(15,4)9-7-18-11-21(27)28-12-18/h11,15,19-20H,5-10,12-14H2,1-4H3

InChI_3D 1S/C24H34O7/c1-15-10-20(31-17(3)26)24(14-29-16(2)25)19(6-5-8-23(24)13-30-23)22(15,4)9-7-18-11-21(27)28-12-18/h11,15,19-20H,5-10,12-14H2,1-4H3/t15-,19-,20+,22+,23+,24+/m1/s1

AuxInfo 1/0/N:20,19,18,21,7,8,22,9,24,10,1,6,11,23,13,5,4,2,12,14,3,17,16,15,27,26,25,28,31,29,30/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;s7;s7;;;s8;s10;s10;s12s14;s9s11s15;s12s13;s4;s5;s13;s17;s2;s15;s17s22;d3;d4;d5;s3s6;s11s16;s4s14;s5s23;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;1.0015,0,0;-.3065,.9518,0;6.4296,-3.0383,0;7.7905,-1.9038,0;1.3133,.9518,0;3.8785,-.0306,0;3.183,-.7491,0;4.8485,-.2737,0;4.0064,-3.6339,0;6.0846,-.9608,0;3.4575,-1.7107,0;3.0364,-3.3908,0;4.7019,-2.9154,0;4.4275,-1.9538,0;5.123,-1.2353,0;2.7619,-2.4292,0;6.3587,-4.0357,0;8.7605,-2.1469,0;2.9122,-5.1364,0;1.1881,-3.1944,0;1.5883,-.8097,0;6.125,-2.3792,0;2.1751,-1.6195,0;-1.2577,1.2604,0;7.3289,-2.601,0;7.516,-.9422,0;.5008,1.5426,0;5.8415,-1.9308,0;5.6013,-2.4781,0;7.095,-2.6223,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;3.4643,.2495,0;4.0824,.4259,0;2.7333,-.9677,0;2.8896,-.3442,0;4.884,.2251,0;5.3458,-.222,0;4.4206,-3.914,0;3.8025,-4.0904,0;6.0329,-.4635,0;6.5833,-.9963,0;3.8052,-1.3514,0;2.5391,-3.4424,0;4.9953,-3.3202,0;6.8574,-4.0712,0;5.8599,-4.0003,0;6.3232,-4.5345,0;8.882,-1.6619,0;8.6389,-2.6319,0;9.2455,-2.2684,0;3.411,-5.1718,0;2.4135,-5.1009,0;2.8767,-5.6351,0;1.4068,-3.6441,0;.9695,-2.7448,0;.7385,-3.4131,0;1.9932,-.5163,0;1.1834,-1.1031,0;6.2465,-1.8942,0;6.0034,-2.8642,0;1.7703,-1.9129,0;2.58,-1.326,0;

Duplicates ChEBI2527

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2527.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2527.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2527.sdf

Formula	C₂₄H₃₄O₇
MW	434.53
InChIKey	RNYBNBANBCQZON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.3462
PSA	91.43
MR	113.01
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.43829
PM7_Total_Energy_ev	-5473.18298
PM7_Electronic_Energy_ev	-52067.14705
PM7_Dipole_Debye	5.1144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.191
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	417.58
PM7_COSMO_Volue_cubic_ang	541.1
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	10.191
PM7_Energy_Gap_ev	9.601
PM7_Global_Hardness_ev	4.8005
PM7_Global_Softness_ev	0.20831163420477034
PM7_Chemical_Potential_ev	-5.3905
PM7_Electronigativity_ev	5.3905
PM7_Back_Donation_Energy_ev	-1.200125
PM7_Electrophilicity_ev	3.0265066399333405
OPENEYE_Name	[(1~{S},2~{R},4~{S},4~{a}~{R},5~{R},8~{a}~{R})-4-acetoxy-1,2-dimethyl-1-[2-(5-oxo-2~{H}-furan-3-yl)ethyl]spiro[decalin-5,2'-oxirane]-4~{a}-yl]methyl acetate
SMILES	C1=C(COC1=O)CCC2(C3CCCC4(C3(C(CC2C)OC(=O)C)COC(=O)C)CO4)C
Canonical_SMILES	CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1CCC[C@@]12CO1)(C)CCC1=CC(=O)OC1)C
InChI	1/C24H34O7/c1-15-10-20(31-17(3)26)24(14-29-16(2)25)19(6-5-8-23(24)13-30-23)22(15,4)9-7-18-11-21(27)28-12-18/h11,15,19-20H,5-10,12-14H2,1-4H3
InChI_3D	1S/C24H34O7/c1-15-10-20(31-17(3)26)24(14-29-16(2)25)19(6-5-8-23(24)13-30-23)22(15,4)9-7-18-11-21(27)28-12-18/h11,15,19-20H,5-10,12-14H2,1-4H3/t15-,19-,20+,22+,23+,24+/m1/s1
AuxInfo	1/0/N:20,19,18,21,7,8,22,9,24,10,1,6,11,23,13,5,4,2,12,14,3,17,16,15,27,26,25,28,31,29,30/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;s7;s7;;;s8;s10;s10;s12s14;s9s11s15;s12s13;s4;s5;s13;s17;s2;s15;s17s22;d3;d4;d5;s3s6;s11s16;s4s14;s5s23;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;1.0015,0,0;-.3065,.9518,0;6.4296,-3.0383,0;7.7905,-1.9038,0;1.3133,.9518,0;3.8785,-.0306,0;3.183,-.7491,0;4.8485,-.2737,0;4.0064,-3.6339,0;6.0846,-.9608,0;3.4575,-1.7107,0;3.0364,-3.3908,0;4.7019,-2.9154,0;4.4275,-1.9538,0;5.123,-1.2353,0;2.7619,-2.4292,0;6.3587,-4.0357,0;8.7605,-2.1469,0;2.9122,-5.1364,0;1.1881,-3.1944,0;1.5883,-.8097,0;6.125,-2.3792,0;2.1751,-1.6195,0;-1.2577,1.2604,0;7.3289,-2.601,0;7.516,-.9422,0;.5008,1.5426,0;5.8415,-1.9308,0;5.6013,-2.4781,0;7.095,-2.6223,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;3.4643,.2495,0;4.0824,.4259,0;2.7333,-.9677,0;2.8896,-.3442,0;4.884,.2251,0;5.3458,-.222,0;4.4206,-3.914,0;3.8025,-4.0904,0;6.0329,-.4635,0;6.5833,-.9963,0;3.8052,-1.3514,0;2.5391,-3.4424,0;4.9953,-3.3202,0;6.8574,-4.0712,0;5.8599,-4.0003,0;6.3232,-4.5345,0;8.882,-1.6619,0;8.6389,-2.6319,0;9.2455,-2.2684,0;3.411,-5.1718,0;2.4135,-5.1009,0;2.8767,-5.6351,0;1.4068,-3.6441,0;.9695,-2.7448,0;.7385,-3.4131,0;1.9932,-.5163,0;1.1834,-1.1031,0;6.2465,-1.8942,0;6.0034,-2.8642,0;1.7703,-1.9129,0;2.58,-1.326,0;
Duplicates	ChEBI2527
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2527.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2527.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2527.sdf