CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8833 (3954)

Formula C₂₄H₃₈O₈

MW 454.56

InChIKey CLACQPZPBZLUQK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 1.3099

PSA 133.52

MR 115.837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.1231

PM7_Total_Energy_ev -5825.13658

PM7_Electronic_Energy_ev -61241.70701

PM7_Dipole_Debye 4.09033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.044

PM7_LUMO_Energy_ev 0.856

PM7_COSMO_Area_square_ang 390.42

PM7_COSMO_Volue_cubic_ang 546.48

PM7_Electron_Affinity_ev -0.856

PM7_Ionization_Energy_ev 10.044

PM7_Energy_Gap_ev 10.9

PM7_Global_Hardness_ev 5.45

PM7_Global_Softness_ev 0.1834862385321101

PM7_Chemical_Potential_ev -4.594

PM7_Electronigativity_ev 4.594

PM7_Back_Donation_Energy_ev -1.3625

PM7_Electrophilicity_ev 1.9362234862385321

OPENEYE_Name [(1~{S},3~{R},4~{R},6~{S},8~{S},9~{R},10~{R},13~{R},14~{R},16~{R})-16-acetoxy-4,6,9,14-tetrahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecanyl] acetate

SMILES C(=O)(C)OC1CC23CC(C(C2OC(=O)C)CCC3C(C4C1(C(C(C4)O)(C)C)O)(C)O)(C)O

Canonical_SMILES CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]2[C@@]1(O)C(C)(C)[C@H](C2)O)(C)O)(C)O

InChI 1/C24H38O8/c1-12(25)31-18-10-23-11-21(5,28)14(19(23)32-13(2)26)7-8-15(23)22(6,29)16-9-17(27)20(3,4)24(16,18)30/h14-19,27-30H,7-11H2,1-6H3

InChI_3D 1S/C24H38O8/c1-12(25)31-18-10-23-11-21(5,28)14(19(23)32-13(2)26)7-8-15(23)22(6,29)16-9-17(27)20(3,4)24(16,18)30/h14-19,27-30H,7-11H2,1-6H3/t14-,15+,16+,17+,18-,19-,21-,22-,23+,24+/m1/s1

AuxInfo 1/0/N:19,20,21,22,23,24,3,4,5,6,7,1,2,8,9,10,11,12,13,16,17,18,14,15,25,26,27,29,30,28,31,32/E:(3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s3;s4;s5;s5;s6;s8;s6s7s9s13;s10s12;s11s15;s7s8;s9s10;s1;s2;s16;s16;s17;s18;d1;d2;s11;s15;s17;s18;s1s12;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s28;s29;s30;/rC:-3.2191,.3339,0;.1277,6.3117,0;-.6467,5.137,0;-.1482,4.2693,0;.4786,.8927,0;-2.2857,2.602,0;-2.6014,3.7702,0;-1.652,5.137,0;-.6489,3.4037,0;-.2223,1.6239,0;;-2.0526,1.6142,0;-1.0518,4.209,0;-1.6574,3.3999,0;-1.1343,1.1832,0;-.997,.1795,0;-2.5964,4.7755,0;-.0101,2.6142,0;-3.9583,1.0073,0;.8976,6.9499,0;-1.1254,-1.5658,0;-1.9965,.1482,0;-3.5894,4.6572,0;1.575,1.8727,0;-3.4327,-.6431,0;-.8099,6.6593,0;.9259,-.3778,0;-.2531,.7105,0;-3.0159,6.4745,0;1.0684,3.9923,0;-2.2662,.6373,0;.2955,5.3258,0;-.7332,5.6295,0;-.1766,5.3073,0;.2354,4.59,0;.2344,3.9474,0;.8014,1.2746,0;.8921,.6116,0;-2.7347,2.3819,0;-2.6,2.9909,0;-2.7255,3.2859,0;-3.0973,3.834,0;-1.7429,5.6287,0;-.8634,2.952,0;-.6155,1.9328,0;-.1395,-.4801,0;-2.5526,1.6101,0;-.6896,3.8643,0;-4.295,.6377,0;-3.6216,1.3769,0;-4.3279,1.3441,0;.5785,7.3348,0;1.2167,6.5649,0;1.2825,7.269,0;-1.6241,-1.5291,0;-.6267,-1.6025,0;-1.1621,-2.0644,0;-1.9809,-.3515,0;-2.0121,.648,0;-2.4963,.1326,0;-3.5302,4.1607,0;-3.6485,5.1537,0;-4.0859,4.5981,0;1.7869,2.3256,0;1.3632,1.4198,0;2.0279,1.6608,0;.9937,-.8732,0;-.2375,.2107,0;-2.6554,6.821,0;1.5635,3.9223,0;

Duplicates ChEBI8833

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8833.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8833.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8833.sdf

Formula	C₂₄H₃₈O₈
MW	454.56
InChIKey	CLACQPZPBZLUQK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	1.3099
PSA	133.52
MR	115.837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.1231
PM7_Total_Energy_ev	-5825.13658
PM7_Electronic_Energy_ev	-61241.70701
PM7_Dipole_Debye	4.09033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.044
PM7_LUMO_Energy_ev	0.856
PM7_COSMO_Area_square_ang	390.42
PM7_COSMO_Volue_cubic_ang	546.48
PM7_Electron_Affinity_ev	-0.856
PM7_Ionization_Energy_ev	10.044
PM7_Energy_Gap_ev	10.9
PM7_Global_Hardness_ev	5.45
PM7_Global_Softness_ev	0.1834862385321101
PM7_Chemical_Potential_ev	-4.594
PM7_Electronigativity_ev	4.594
PM7_Back_Donation_Energy_ev	-1.3625
PM7_Electrophilicity_ev	1.9362234862385321
OPENEYE_Name	[(1~{S},3~{R},4~{R},6~{S},8~{S},9~{R},10~{R},13~{R},14~{R},16~{R})-16-acetoxy-4,6,9,14-tetrahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecanyl] acetate
SMILES	C(=O)(C)OC1CC23CC(C(C2OC(=O)C)CCC3C(C4C1(C(C(C4)O)(C)C)O)(C)O)(C)O
Canonical_SMILES	CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]2[C@@]1(O)C(C)(C)[C@H](C2)O)(C)O)(C)O
InChI	1/C24H38O8/c1-12(25)31-18-10-23-11-21(5,28)14(19(23)32-13(2)26)7-8-15(23)22(6,29)16-9-17(27)20(3,4)24(16,18)30/h14-19,27-30H,7-11H2,1-6H3
InChI_3D	1S/C24H38O8/c1-12(25)31-18-10-23-11-21(5,28)14(19(23)32-13(2)26)7-8-15(23)22(6,29)16-9-17(27)20(3,4)24(16,18)30/h14-19,27-30H,7-11H2,1-6H3/t14-,15+,16+,17+,18-,19-,21-,22-,23+,24+/m1/s1
AuxInfo	1/0/N:19,20,21,22,23,24,3,4,5,6,7,1,2,8,9,10,11,12,13,16,17,18,14,15,25,26,27,29,30,28,31,32/E:(3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s3;s4;s5;s5;s6;s8;s6s7s9s13;s10s12;s11s15;s7s8;s9s10;s1;s2;s16;s16;s17;s18;d1;d2;s11;s15;s17;s18;s1s12;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s28;s29;s30;/rC:-3.2191,.3339,0;.1277,6.3117,0;-.6467,5.137,0;-.1482,4.2693,0;.4786,.8927,0;-2.2857,2.602,0;-2.6014,3.7702,0;-1.652,5.137,0;-.6489,3.4037,0;-.2223,1.6239,0;;-2.0526,1.6142,0;-1.0518,4.209,0;-1.6574,3.3999,0;-1.1343,1.1832,0;-.997,.1795,0;-2.5964,4.7755,0;-.0101,2.6142,0;-3.9583,1.0073,0;.8976,6.9499,0;-1.1254,-1.5658,0;-1.9965,.1482,0;-3.5894,4.6572,0;1.575,1.8727,0;-3.4327,-.6431,0;-.8099,6.6593,0;.9259,-.3778,0;-.2531,.7105,0;-3.0159,6.4745,0;1.0684,3.9923,0;-2.2662,.6373,0;.2955,5.3258,0;-.7332,5.6295,0;-.1766,5.3073,0;.2354,4.59,0;.2344,3.9474,0;.8014,1.2746,0;.8921,.6116,0;-2.7347,2.3819,0;-2.6,2.9909,0;-2.7255,3.2859,0;-3.0973,3.834,0;-1.7429,5.6287,0;-.8634,2.952,0;-.6155,1.9328,0;-.1395,-.4801,0;-2.5526,1.6101,0;-.6896,3.8643,0;-4.295,.6377,0;-3.6216,1.3769,0;-4.3279,1.3441,0;.5785,7.3348,0;1.2167,6.5649,0;1.2825,7.269,0;-1.6241,-1.5291,0;-.6267,-1.6025,0;-1.1621,-2.0644,0;-1.9809,-.3515,0;-2.0121,.648,0;-2.4963,.1326,0;-3.5302,4.1607,0;-3.6485,5.1537,0;-4.0859,4.5981,0;1.7869,2.3256,0;1.3632,1.4198,0;2.0279,1.6608,0;.9937,-.8732,0;-.2375,.2107,0;-2.6554,6.821,0;1.5635,3.9223,0;
Duplicates	ChEBI8833
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8833.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8833.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8833.sdf