CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182263_s0 (97461)

Formula C₂₄H₃₆O₈

MW 452.54

InChIKey LUNCZNVVYHFMOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.0382

PSA 116.2

MR 117.813

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.22439

PM7_Total_Energy_ev -5798.45547

PM7_Electronic_Energy_ev -57066.11349

PM7_Dipole_Debye 5.68002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev 0.384

PM7_COSMO_Area_square_ang 420.13

PM7_COSMO_Volue_cubic_ang 567.59

PM7_Electron_Affinity_ev -0.384

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 9.94

PM7_Global_Hardness_ev 4.97

PM7_Global_Softness_ev 0.2012072434607646

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -1.2425

PM7_Electrophilicity_ev 2.1158346076458754

OPENEYE_Name [(1~{S},2~{R},4~{a}~{S},8~{a}~{R})-1-acetoxy-7-isopropylidene-1,4~{a}-dimethyl-6-oxo-decalin-2-yl] (2~{S},3~{S})-3-acetoxy-2-hydroxy-2-methyl-butanoate

SMILES C1(=C(C)C)C(=O)CC2(CCC(C(C2C1)(C)OC(=O)C)OC(=O)C(C)(C(C)OC(=O)C)O)C

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

InChI 1/C24H36O8/c1-13(2)17-11-19-22(6,12-18(17)27)10-9-20(24(19,8)32-16(5)26)31-21(28)23(7,29)14(3)30-15(4)25/h14,19-20,29H,9-12H2,1-8H3

InChI_3D 1S/C24H36O8/c1-13(2)17-11-19-22(6,12-18(17)27)10-9-20(24(19,8)32-16(5)26)31-21(28)23(7,29)14(3)30-15(4)25/h14,19-20,29H,9-12H2,1-8H3/t14-,19+,20+,22-,23-,24-/m0/s1

AuxInfo 1/0/N:15,16,21,18,17,19,22,20,9,10,7,8,3,23,5,4,1,2,11,12,6,13,24,14,27,26,25,28,29,32,30,31/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;s1;s2;;s9;s7;s9;s8s10s11;s11s12;s3;s3;s4;s5;s13;s14;;;s21;s6s22s23;d2;d4;d5;d6;s24;s6s12;s4s14;s5s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s29;/rC:0,1.0057,0;;-.8675,1.5032,0;2.8994,3.2186,0;7.3642,-2.078,0;4.801,-.1046,0;.8679,1.5135,0;.8679,-.4978,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;-1.732,1.0007,0;-.8704,2.5032,0;3.541,3.9856,0;7.1912,-3.0629,0;.8716,.5009,0;1.9555,2.276,0;7.7557,-.6238,0;5.6129,-1.2626,0;6.7708,-.4507,0;5.7859,-.2777,0;-.8653,-.5012,0;1.9143,3.3907,0;8.3037,-1.7354,0;4.1587,-.8711,0;5.959,.7072,0;4.4584,.8349,0;3.2428,2.2794,0;6.5978,-1.4356,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8813,0;.5468,-.8811,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1697,.7573,0;3.6445,1.4777,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;-1.3704,2.5017,0;-.8718,3.0032,0;-.3704,2.5046,0;3.1575,4.3064,0;3.9245,3.6648,0;3.8618,4.3691,0;7.6836,-3.1494,0;6.6987,-2.9763,0;7.1047,-3.5553,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;2.3373,2.5988,0;1.5737,1.9531,0;1.6326,2.6578,0;7.6692,-1.1162,0;7.8423,-.1313,0;8.2482,-.7103,0;6.1053,-1.3491,0;5.1204,-1.1761,0;5.5263,-1.755,0;6.8574,.0417,0;5.5757,1.0284,0;

Duplicates ChEBI182263_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182263_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182263_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182263_s0.sdf

Formula	C₂₄H₃₆O₈
MW	452.54
InChIKey	LUNCZNVVYHFMOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.0382
PSA	116.2
MR	117.813
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.22439
PM7_Total_Energy_ev	-5798.45547
PM7_Electronic_Energy_ev	-57066.11349
PM7_Dipole_Debye	5.68002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	0.384
PM7_COSMO_Area_square_ang	420.13
PM7_COSMO_Volue_cubic_ang	567.59
PM7_Electron_Affinity_ev	-0.384
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	9.94
PM7_Global_Hardness_ev	4.97
PM7_Global_Softness_ev	0.2012072434607646
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-1.2425
PM7_Electrophilicity_ev	2.1158346076458754
OPENEYE_Name	[(1~{S},2~{R},4~{a}~{S},8~{a}~{R})-1-acetoxy-7-isopropylidene-1,4~{a}-dimethyl-6-oxo-decalin-2-yl] (2~{S},3~{S})-3-acetoxy-2-hydroxy-2-methyl-butanoate
SMILES	C1(=C(C)C)C(=O)CC2(CCC(C(C2C1)(C)OC(=O)C)OC(=O)C(C)(C(C)OC(=O)C)O)C
Canonical_SMILES	CC(=O)O[C@H]([C@@](C(=O)O[C@@H]1CC[C@@]2([C@H]([C@]1(C)OC(=O)C)CC(=C(C)C)C(=O)C2)C)(O)C)C
InChI	1/C24H36O8/c1-13(2)17-11-19-22(6,12-18(17)27)10-9-20(24(19,8)32-16(5)26)31-21(28)23(7,29)14(3)30-15(4)25/h14,19-20,29H,9-12H2,1-8H3
InChI_3D	1S/C24H36O8/c1-13(2)17-11-19-22(6,12-18(17)27)10-9-20(24(19,8)32-16(5)26)31-21(28)23(7,29)14(3)30-15(4)25/h14,19-20,29H,9-12H2,1-8H3/t14-,19+,20+,22-,23-,24-/m0/s1
AuxInfo	1/0/N:15,16,21,18,17,19,22,20,9,10,7,8,3,23,5,4,1,2,11,12,6,13,24,14,27,26,25,28,29,32,30,31/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;s1;s2;;s9;s7;s9;s8s10s11;s11s12;s3;s3;s4;s5;s13;s14;;;s21;s6s22s23;d2;d4;d5;d6;s24;s6s12;s4s14;s5s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s29;/rC:0,1.0057,0;;-.8675,1.5032,0;2.8994,3.2186,0;7.3642,-2.078,0;4.801,-.1046,0;.8679,1.5135,0;.8679,-.4978,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;-1.732,1.0007,0;-.8704,2.5032,0;3.541,3.9856,0;7.1912,-3.0629,0;.8716,.5009,0;1.9555,2.276,0;7.7557,-.6238,0;5.6129,-1.2626,0;6.7708,-.4507,0;5.7859,-.2777,0;-.8653,-.5012,0;1.9143,3.3907,0;8.3037,-1.7354,0;4.1587,-.8711,0;5.959,.7072,0;4.4584,.8349,0;3.2428,2.2794,0;6.5978,-1.4356,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8813,0;.5468,-.8811,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1697,.7573,0;3.6445,1.4777,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;-1.3704,2.5017,0;-.8718,3.0032,0;-.3704,2.5046,0;3.1575,4.3064,0;3.9245,3.6648,0;3.8618,4.3691,0;7.6836,-3.1494,0;6.6987,-2.9763,0;7.1047,-3.5553,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;2.3373,2.5988,0;1.5737,1.9531,0;1.6326,2.6578,0;7.6692,-1.1162,0;7.8423,-.1313,0;8.2482,-.7103,0;6.1053,-1.3491,0;5.1204,-1.1761,0;5.5263,-1.755,0;6.8574,.0417,0;5.5757,1.0284,0;
Duplicates	ChEBI182263_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182263_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182263_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182263_s0.sdf