CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182366_s0 (97516)

Formula C₂₅H₃₀O₈

MW 458.51

InChIKey XTSYDGXYRUWSFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.1323

PSA 108.34

MR 116.111

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.0725

PM7_Total_Energy_ev -5837.00497

PM7_Electronic_Energy_ev -57246.5845

PM7_Dipole_Debye 2.82319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.603

PM7_LUMO_Energy_ev -0.237

PM7_COSMO_Area_square_ang 395.35

PM7_COSMO_Volue_cubic_ang 540.89

PM7_Electron_Affinity_ev 0.237

PM7_Ionization_Energy_ev 9.603

PM7_Energy_Gap_ev 9.366

PM7_Global_Hardness_ev 4.683

PM7_Global_Softness_ev 0.21353833013025839

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -1.17075

PM7_Electrophilicity_ev 2.584497117232543

OPENEYE_Name [(1~{S},2~{S},5~{S},6~{S},7~{S},9~{S})-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl] furan-3-carboxylate

SMILES c1cocc1C(=O)OC2CCC(C34C2(C(CC(C3)C(O4)(C)C)OC(=O)c5ccoc5)C)(C)O

Canonical_SMILES O=C(c1cocc1)O[C@H]1CC[C@]([C@@]23[C@]1(C)[C@@H](OC(=O)c1cocc1)C[C@@H](C2)C(O3)(C)C)(C)O

InChI 1/C25H30O8/c1-22(2)17-11-19(32-21(27)16-7-10-30-14-16)24(4)18(31-20(26)15-6-9-29-13-15)5-8-23(3,28)25(24,12-17)33-22/h6-7,9-10,13-14,17-19,28H,5,8,11-12H2,1-4H3

InChI_3D 1S/C25H30O8/c1-22(2)17-11-19(32-21(27)16-7-10-30-14-16)24(4)18(31-20(26)15-6-9-29-13-15)5-8-23(3,28)25(24,12-17)33-22/h6-7,9-10,13-14,17-19,28H,5,8,11-12H2,1-4H3/t17-,18-,19-,23-,24-,25+/m0/s1

AuxInfo 1/0/N:24,25,23,22,11,1,2,12,3,4,13,14,5,6,7,8,15,16,17,9,10,21,20,18,19,26,27,31,28,29,32,33,30/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s7;s8;;s11;;;s13s14;s11;s13;s16s17;s14s18;s12s19;s15;s18;s20;s21;s21;d9;d10;s3s5;s4s6;s19s21;s20;s9s16;s10s17;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s31;/rC:3.4613,3.3318,0;2.3653,6.366,0;4.3859,3.7125,0;3.294,6.7367,0;4.5139,2.0978,0;3.4043,5.1206,0;3.5404,2.3334,0;2.4335,5.3668,0;2.209,1.1978,0;1.6657,4.7262,0;;-1.0159,-.0056,0;-.0096,3.4956,0;-.4168,2.5629,0;-1.0199,3.4956,0;.5057,.8833,0;.4928,2.6198,0;-.0097,1.7552,0;-1.0254,1.7497,0;-1.5257,.8721,0;-1.9691,3.1322,0;-.8866,3.2696,0;-2.2946,1.5114,0;-3.7068,2.9252,0;-2.3887,4.8312,0;2.3905,.2144,0;.7269,5.0709,0;5.0387,2.9544,0;3.9384,5.9715,0;-1.9741,2.1219,0;-2.8623,-.2575,0;1.2665,1.5322,0;1.8365,3.7409,0;3.0352,3.5934,0;1.942,6.6322,0;4.5022,4.1988,0;3.4155,7.2217,0;4.7048,1.6357,0;3.5903,4.6565,0;.4706,-.169,0;-.0844,-.4928,0;-.9268,-.4976,0;-1.4851,-.1783,0;-.096,3.9881,0;.4606,3.6657,0;-.0318,2.882,0;-.0546,2.2182,0;-1.1108,3.9873,0;.8906,.5642,0;.8749,2.2973,0;-1.3193,3.0191,0;-.4539,3.5202,0;-1.1372,3.7023,0;-2.6143,1.1269,0;-1.975,1.8959,0;-2.6791,1.8311,0;-3.6477,2.4287,0;-3.766,3.4217,0;-4.2033,2.866,0;-2.8741,4.7113,0;-1.9032,4.951,0;-2.5085,5.3166,0;-2.7737,-.7496,0;

Duplicates ChEBI182366_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182366_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182366_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182366_s0.sdf

Formula	C₂₅H₃₀O₈
MW	458.51
InChIKey	XTSYDGXYRUWSFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.1323
PSA	108.34
MR	116.111
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.0725
PM7_Total_Energy_ev	-5837.00497
PM7_Electronic_Energy_ev	-57246.5845
PM7_Dipole_Debye	2.82319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.603
PM7_LUMO_Energy_ev	-0.237
PM7_COSMO_Area_square_ang	395.35
PM7_COSMO_Volue_cubic_ang	540.89
PM7_Electron_Affinity_ev	0.237
PM7_Ionization_Energy_ev	9.603
PM7_Energy_Gap_ev	9.366
PM7_Global_Hardness_ev	4.683
PM7_Global_Softness_ev	0.21353833013025839
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-1.17075
PM7_Electrophilicity_ev	2.584497117232543
OPENEYE_Name	[(1~{S},2~{S},5~{S},6~{S},7~{S},9~{S})-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl] furan-3-carboxylate
SMILES	c1cocc1C(=O)OC2CCC(C34C2(C(CC(C3)C(O4)(C)C)OC(=O)c5ccoc5)C)(C)O
Canonical_SMILES	O=C(c1cocc1)O[C@H]1CC[C@]([C@@]23[C@]1(C)[C@@H](OC(=O)c1cocc1)C[C@@H](C2)C(O3)(C)C)(C)O
InChI	1/C25H30O8/c1-22(2)17-11-19(32-21(27)16-7-10-30-14-16)24(4)18(31-20(26)15-6-9-29-13-15)5-8-23(3,28)25(24,12-17)33-22/h6-7,9-10,13-14,17-19,28H,5,8,11-12H2,1-4H3
InChI_3D	1S/C25H30O8/c1-22(2)17-11-19(32-21(27)16-7-10-30-14-16)24(4)18(31-20(26)15-6-9-29-13-15)5-8-23(3,28)25(24,12-17)33-22/h6-7,9-10,13-14,17-19,28H,5,8,11-12H2,1-4H3/t17-,18-,19-,23-,24-,25+/m0/s1
AuxInfo	1/0/N:24,25,23,22,11,1,2,12,3,4,13,14,5,6,7,8,15,16,17,9,10,21,20,18,19,26,27,31,28,29,32,33,30/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s7;s8;;s11;;;s13s14;s11;s13;s16s17;s14s18;s12s19;s15;s18;s20;s21;s21;d9;d10;s3s5;s4s6;s19s21;s20;s9s16;s10s17;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s31;/rC:3.4613,3.3318,0;2.3653,6.366,0;4.3859,3.7125,0;3.294,6.7367,0;4.5139,2.0978,0;3.4043,5.1206,0;3.5404,2.3334,0;2.4335,5.3668,0;2.209,1.1978,0;1.6657,4.7262,0;;-1.0159,-.0056,0;-.0096,3.4956,0;-.4168,2.5629,0;-1.0199,3.4956,0;.5057,.8833,0;.4928,2.6198,0;-.0097,1.7552,0;-1.0254,1.7497,0;-1.5257,.8721,0;-1.9691,3.1322,0;-.8866,3.2696,0;-2.2946,1.5114,0;-3.7068,2.9252,0;-2.3887,4.8312,0;2.3905,.2144,0;.7269,5.0709,0;5.0387,2.9544,0;3.9384,5.9715,0;-1.9741,2.1219,0;-2.8623,-.2575,0;1.2665,1.5322,0;1.8365,3.7409,0;3.0352,3.5934,0;1.942,6.6322,0;4.5022,4.1988,0;3.4155,7.2217,0;4.7048,1.6357,0;3.5903,4.6565,0;.4706,-.169,0;-.0844,-.4928,0;-.9268,-.4976,0;-1.4851,-.1783,0;-.096,3.9881,0;.4606,3.6657,0;-.0318,2.882,0;-.0546,2.2182,0;-1.1108,3.9873,0;.8906,.5642,0;.8749,2.2973,0;-1.3193,3.0191,0;-.4539,3.5202,0;-1.1372,3.7023,0;-2.6143,1.1269,0;-1.975,1.8959,0;-2.6791,1.8311,0;-3.6477,2.4287,0;-3.766,3.4217,0;-4.2033,2.866,0;-2.8741,4.7113,0;-1.9032,4.951,0;-2.5085,5.3166,0;-2.7737,-.7496,0;
Duplicates	ChEBI182366_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182366_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182366_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182366_s0.sdf