CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192165_s0 (105820)

Formula C₂₆H₂₈O₉

MW 484.5

InChIKey HQKQACOUFFEUAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 69

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 1.9084

PSA 135.8

MR 117.274

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.53986

PM7_Total_Energy_ev -6226.65821

PM7_Electronic_Energy_ev -62493.36201

PM7_Dipole_Debye 9.18522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.711

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 396.07

PM7_COSMO_Volue_cubic_ang 536.7

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 9.711

PM7_Energy_Gap_ev 8.821

PM7_Global_Hardness_ev 4.4105

PM7_Global_Softness_ev 0.22673166307674866

PM7_Chemical_Potential_ev -5.3005

PM7_Electronigativity_ev 5.3005

PM7_Back_Donation_Energy_ev -1.102625

PM7_Electrophilicity_ev 3.1850470751615463

OPENEYE_Name (1~{R},3~{S},6~{R},10~{S},11~{R},15~{R},16~{R},19~{S})-15-(3-furyl)-3,11-dihydroxy-5,5,10,16-tetramethyl-9,14,20-trioxahexacyclo[10.8.1.0^{1,19}.0^{3,11}.0^{6,10}.0^{16,21}]henicos-12(21)-ene-4,8,13-trione

SMILES c1cocc1C2C3(C4=C(C(=O)O2)C5(C(C(=O)C(C6C5(OC(=O)C6)C)(C)C)(CC47C(O7)CC3)O)O)C

Canonical_SMILES O=C1C[C@H]2[C@@](O1)(C)[C@@]1(O)C3=C4[C@@]5(C[C@]1(C(=O)C2(C)C)O)O[C@H]5CC[C@]4([C@@H](OC3=O)c1cocc1)C

InChI 1/C26H28O9/c1-21(2)13-9-15(27)35-23(13,4)26(31)16-17-22(3,18(33-19(16)28)12-6-8-32-10-12)7-5-14-24(17,34-14)11-25(26,30)20(21)29/h6,8,10,13-14,18,30-31H,5,7,9,11H2,1-4H3

InChI_3D 1S/C26H28O9/c1-21(2)13-9-15(27)35-23(13,4)26(31)16-17-22(3,18(33-19(16)28)12-6-8-32-10-12)7-5-14-24(17,34-14)11-25(26,30)20(21)29/h6,8,10,13-14,18,30-31H,5,7,9,11H2,1-4H3/t13-,14+,18+,22-,23+,24+,25-,26+/m1/s1

AuxInfo 1/0/N:24,25,23,26,11,1,12,2,10,3,13,4,15,16,9,5,6,14,7,8,21,18,22,19,20,17,29,27,28,35,34,30,31,33,32/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;;s9;;s11;;s4;s10;s11;s5;s6s12s14;s6s13s16;s8s13s17;s8s15;s15s17;s18;s21;s21;s22;d7;d8;d9;s2s3;s7s14;s9s22;s16s19;s17;s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s34;s35;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.4464,-2.8047,0;2.3457,-2.3674,0;.618,-2.2445,0;2.1328,-5.3598,0;-1.0943,-4.629,0;-.5654,-5.4777,0;4.1444,-1.4928,0;3.316,-.9326,0;3.1031,-3.9251,0;1.5883,-.8097,0;.4051,-5.2369,0;4.0734,-2.4903,0;1.3754,-3.8022,0;2.4167,-1.3699,0;3.1741,-2.9276,0;2.2038,-4.3624,0;1.2335,-5.7971,0;.4761,-4.2395,0;3.245,-1.9301,0;2.2604,-7.2141,0;.0163,-7.0545,0;.4424,-3.24,0;-.2813,-2.6818,0;2.9612,-5.92,0;-2.0918,-4.558,0;.5008,1.5426,0;.689,-1.247,0;-.4506,-3.8637,0;4.0024,-3.4878,0;2.2748,-3.3649,0;3.6534,-5.3427,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;-.395,-5.9477,0;-1.0151,-5.6963,0;4.3483,-1.0363,0;4.6294,-1.6144,0;3.0226,-.5278,0;3.6638,-.5734,0;3.6004,-3.8734,0;3.2404,-4.4059,0;1.9361,-.4505,0;.8548,-5.0183,0;4.5721,-2.5258,0;3.5251,-1.5159,0;2.9649,-2.3443,0;3.6592,-2.2102,0;2.6653,-6.9207,0;1.8556,-7.5075,0;2.5538,-7.619,0;.3756,-7.4023,0;-.3429,-6.7067,0;-.3314,-7.4138,0;-.0573,-3.2569,0;.4256,-2.7403,0;.9421,-3.2232,0;2.6889,-3.645,0;3.6179,-5.8414,0;

Duplicates ChEBI192165_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192165_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192165_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192165_s0.sdf

Formula	C₂₆H₂₈O₉
MW	484.5
InChIKey	HQKQACOUFFEUAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	69
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	1.9084
PSA	135.8
MR	117.274
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.53986
PM7_Total_Energy_ev	-6226.65821
PM7_Electronic_Energy_ev	-62493.36201
PM7_Dipole_Debye	9.18522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.711
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	396.07
PM7_COSMO_Volue_cubic_ang	536.7
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	9.711
PM7_Energy_Gap_ev	8.821
PM7_Global_Hardness_ev	4.4105
PM7_Global_Softness_ev	0.22673166307674866
PM7_Chemical_Potential_ev	-5.3005
PM7_Electronigativity_ev	5.3005
PM7_Back_Donation_Energy_ev	-1.102625
PM7_Electrophilicity_ev	3.1850470751615463
OPENEYE_Name	(1~{R},3~{S},6~{R},10~{S},11~{R},15~{R},16~{R},19~{S})-15-(3-furyl)-3,11-dihydroxy-5,5,10,16-tetramethyl-9,14,20-trioxahexacyclo[10.8.1.0^{1,19}.0^{3,11}.0^{6,10}.0^{16,21}]henicos-12(21)-ene-4,8,13-trione
SMILES	c1cocc1C2C3(C4=C(C(=O)O2)C5(C(C(=O)C(C6C5(OC(=O)C6)C)(C)C)(CC47C(O7)CC3)O)O)C
Canonical_SMILES	O=C1C[C@H]2[C@@](O1)(C)[C@@]1(O)C3=C4[C@@]5(C[C@]1(C(=O)C2(C)C)O)O[C@H]5CC[C@]4([C@@H](OC3=O)c1cocc1)C
InChI	1/C26H28O9/c1-21(2)13-9-15(27)35-23(13,4)26(31)16-17-22(3,18(33-19(16)28)12-6-8-32-10-12)7-5-14-24(17,34-14)11-25(26,30)20(21)29/h6,8,10,13-14,18,30-31H,5,7,9,11H2,1-4H3
InChI_3D	1S/C26H28O9/c1-21(2)13-9-15(27)35-23(13,4)26(31)16-17-22(3,18(33-19(16)28)12-6-8-32-10-12)7-5-14-24(17,34-14)11-25(26,30)20(21)29/h6,8,10,13-14,18,30-31H,5,7,9,11H2,1-4H3/t13-,14+,18+,22-,23+,24+,25-,26+/m1/s1
AuxInfo	1/0/N:24,25,23,26,11,1,12,2,10,3,13,4,15,16,9,5,6,14,7,8,21,18,22,19,20,17,29,27,28,35,34,30,31,33,32/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;;s9;;s11;;s4;s10;s11;s5;s6s12s14;s6s13s16;s8s13s17;s8s15;s15s17;s18;s21;s21;s22;d7;d8;d9;s2s3;s7s14;s9s22;s16s19;s17;s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s34;s35;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.4464,-2.8047,0;2.3457,-2.3674,0;.618,-2.2445,0;2.1328,-5.3598,0;-1.0943,-4.629,0;-.5654,-5.4777,0;4.1444,-1.4928,0;3.316,-.9326,0;3.1031,-3.9251,0;1.5883,-.8097,0;.4051,-5.2369,0;4.0734,-2.4903,0;1.3754,-3.8022,0;2.4167,-1.3699,0;3.1741,-2.9276,0;2.2038,-4.3624,0;1.2335,-5.7971,0;.4761,-4.2395,0;3.245,-1.9301,0;2.2604,-7.2141,0;.0163,-7.0545,0;.4424,-3.24,0;-.2813,-2.6818,0;2.9612,-5.92,0;-2.0918,-4.558,0;.5008,1.5426,0;.689,-1.247,0;-.4506,-3.8637,0;4.0024,-3.4878,0;2.2748,-3.3649,0;3.6534,-5.3427,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;-.395,-5.9477,0;-1.0151,-5.6963,0;4.3483,-1.0363,0;4.6294,-1.6144,0;3.0226,-.5278,0;3.6638,-.5734,0;3.6004,-3.8734,0;3.2404,-4.4059,0;1.9361,-.4505,0;.8548,-5.0183,0;4.5721,-2.5258,0;3.5251,-1.5159,0;2.9649,-2.3443,0;3.6592,-2.2102,0;2.6653,-6.9207,0;1.8556,-7.5075,0;2.5538,-7.619,0;.3756,-7.4023,0;-.3429,-6.7067,0;-.3314,-7.4138,0;-.0573,-3.2569,0;.4256,-2.7403,0;.9421,-3.2232,0;2.6889,-3.645,0;3.6179,-5.8414,0;
Duplicates	ChEBI192165_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192165_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192165_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192165_s0.sdf