CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7713 (3440)

Formula C₂₆H₃₀O₇

MW 454.52

InChIKey MAYJEFRPIKEYBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 8

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 2.88

logP 3.9246

PSA 95.34

MR 116.728

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.77867

PM7_Total_Energy_ev -5662.73563

PM7_Electronic_Energy_ev -55343.5556

PM7_Dipole_Debye 5.30818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.68

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 396.64

PM7_COSMO_Volue_cubic_ang 531.09

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 9.68

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -5.1315

PM7_Electronigativity_ev 5.1315

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 2.8946127569528417

OPENEYE_Name (1~{R},2~{R},4~{S},7~{S},8~{S},11~{R},12~{R},18~{R})-7-(3-furyl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-ene-5,15,20-trione

SMILES c1cocc1C2C3(CCC4C5(C=CC(=O)OC(C5CC(=O)C4(C36C(O6)C(=O)O2)C)(C)C)C)C

Canonical_SMILES O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C

InChI 1/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3

InChI_3D 1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1

AuxInfo 1/0/N:25,26,22,24,23,11,5,1,6,12,2,10,3,4,16,15,8,7,13,14,9,21,17,19,18,20,28,27,29,30,32,31,33/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;;s8;;s11;s4;s9;s10;s11;s6s15s16;s8s16;s12s13;s14s18s19;s15;s17;s18;s19;s21;s21;d7;d8;d9;s2s3;s7s21;s9s13;s14s20;s1;s2;s3;s5;s6;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-3.2928,-2.6416,0;-2.3045,-2.4888,0;-3.7895,-3.5095,0;.0879,-4.2865,0;2.7858,-2.9747,0;-.8115,-4.7238,0;-.5986,-1.7314,0;.3007,-1.2941,0;2.0284,-1.417,0;1.8865,-3.412,0;-1.6398,-4.1636,0;-.6696,-2.7289,0;-1.5689,-3.1662,0;.1588,-3.2891,0;1.1291,-1.8543,0;1.0581,-2.8518,0;-2.4639,-4.7301,0;-2.4984,-3.535,0;.2298,-2.2916,0;1.9575,-2.4145,0;-1.1766,-5.9155,0;-3.3332,-6.2489,0;-4.787,-3.4385,0;.9162,-4.8467,0;3.6142,-3.5349,0;.5008,1.5426,0;-3.4206,-4.4389,0;2.8568,-1.9772,0;.9872,-3.8493,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;-3.576,-2.2295,0;-2.1589,-2.0104,0;-.5181,-5.1287,0;-1.1592,-5.0831,0;-1.0959,-1.7831,0;-.7358,-1.2506,0;.0073,-.8893,0;.6485,-.9349,0;2.3762,-1.0578,0;2.1051,-3.8616,0;-1.1902,-3.945,0;-.705,-3.2276,0;-2.6828,-3.0703,0;-2.3139,-3.9998,0;-2.9631,-3.7195,0;.7285,-2.3271,0;-.269,-2.2561,0;.2652,-1.7928,0;1.6774,-2.8287,0;2.2376,-2.0003,0;2.3716,-2.6946,0;-.8379,-5.5477,0;-1.5153,-6.2833,0;-.8088,-6.2542,0;-2.8992,-6.4973,0;-3.7672,-6.0006,0;-3.5816,-6.6829,0;

Duplicates ChEBI7713

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7713.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7713.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7713.sdf

Formula	C₂₆H₃₀O₇
MW	454.52
InChIKey	MAYJEFRPIKEYBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	8
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	2.88
logP	3.9246
PSA	95.34
MR	116.728
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.77867
PM7_Total_Energy_ev	-5662.73563
PM7_Electronic_Energy_ev	-55343.5556
PM7_Dipole_Debye	5.30818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.68
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	396.64
PM7_COSMO_Volue_cubic_ang	531.09
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	9.68
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-5.1315
PM7_Electronigativity_ev	5.1315
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	2.8946127569528417
OPENEYE_Name	(1~{R},2~{R},4~{S},7~{S},8~{S},11~{R},12~{R},18~{R})-7-(3-furyl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-ene-5,15,20-trione
SMILES	c1cocc1C2C3(CCC4C5(C=CC(=O)OC(C5CC(=O)C4(C36C(O6)C(=O)O2)C)(C)C)C)C
Canonical_SMILES	O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C
InChI	1/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3
InChI_3D	1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1
AuxInfo	1/0/N:25,26,22,24,23,11,5,1,6,12,2,10,3,4,16,15,8,7,13,14,9,21,17,19,18,20,28,27,29,30,32,31,33/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;;s8;;s11;s4;s9;s10;s11;s6s15s16;s8s16;s12s13;s14s18s19;s15;s17;s18;s19;s21;s21;d7;d8;d9;s2s3;s7s21;s9s13;s14s20;s1;s2;s3;s5;s6;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-3.2928,-2.6416,0;-2.3045,-2.4888,0;-3.7895,-3.5095,0;.0879,-4.2865,0;2.7858,-2.9747,0;-.8115,-4.7238,0;-.5986,-1.7314,0;.3007,-1.2941,0;2.0284,-1.417,0;1.8865,-3.412,0;-1.6398,-4.1636,0;-.6696,-2.7289,0;-1.5689,-3.1662,0;.1588,-3.2891,0;1.1291,-1.8543,0;1.0581,-2.8518,0;-2.4639,-4.7301,0;-2.4984,-3.535,0;.2298,-2.2916,0;1.9575,-2.4145,0;-1.1766,-5.9155,0;-3.3332,-6.2489,0;-4.787,-3.4385,0;.9162,-4.8467,0;3.6142,-3.5349,0;.5008,1.5426,0;-3.4206,-4.4389,0;2.8568,-1.9772,0;.9872,-3.8493,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;-3.576,-2.2295,0;-2.1589,-2.0104,0;-.5181,-5.1287,0;-1.1592,-5.0831,0;-1.0959,-1.7831,0;-.7358,-1.2506,0;.0073,-.8893,0;.6485,-.9349,0;2.3762,-1.0578,0;2.1051,-3.8616,0;-1.1902,-3.945,0;-.705,-3.2276,0;-2.6828,-3.0703,0;-2.3139,-3.9998,0;-2.9631,-3.7195,0;.7285,-2.3271,0;-.269,-2.2561,0;.2652,-1.7928,0;1.6774,-2.8287,0;2.2376,-2.0003,0;2.3716,-2.6946,0;-.8379,-5.5477,0;-1.5153,-6.2833,0;-.8088,-6.2542,0;-2.8992,-6.4973,0;-3.7672,-6.0006,0;-3.5816,-6.6829,0;
Duplicates	ChEBI7713
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7713.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7713.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7713.sdf