CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183476 (98290)

Formula C₂₆H₃₂O₈

MW 472.53

InChIKey GUIYORVNNIUEBH-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 3.4447

PSA 126.57

MR 120.491

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.02043

PM7_Total_Energy_ev -5985.57553

PM7_Electronic_Energy_ev -60353.37371

PM7_Dipole_Debye 8.5641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.45

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 402.71

PM7_COSMO_Volue_cubic_ang 558.71

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 9.45

PM7_Energy_Gap_ev 9.297

PM7_Global_Hardness_ev 4.6485

PM7_Global_Softness_ev 0.21512315800795956

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -1.162125

PM7_Electrophilicity_ev 2.4797679090029043

OPENEYE_Name (~{Z})-3-[(1~{R},2~{R},5~{R},6~{R},7~{R},10~{S},11~{S},14~{S})-11-(3-furyl)-5-(1-hydroxy-1-methyl-ethyl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]prop-2-enoic acid

SMILES c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(=O)CC(C4(C=CC(=O)O)C)C(C)(C)O)C)C

Canonical_SMILES OC(=O)/C=C[C@@]1(C)[C@@H](CC(=O)[C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@H]1c1ccoc1)C)C)C(O)(C)C

InChI 1/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)/f/h28H

InChI_3D 1S/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)/b9-7-/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1

AuxInfo 1/1/N:24,25,22,23,21,11,7,1,8,12,2,10,3,4,15,16,5,9,13,14,6,26,18,19,17,20,27,29,33,28,34,30,31,32/E:(1,2)(28,29)/F:24,25,22,23,21,11,7,1,8,12,2,10,3,4,15,16,5,9,13,14,6,26,18,19,17,20,27,33,29,28,34,30,31,32/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;w7;s7;s5;;s11;s4;s6;s11;s10;s5s15;s8s15s16;s12s13;s14s17s19;s17;s18;s19;;;s16s24s25;d5;d6;d9;s2s3;s6s13;s14s20;s9;s26;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s33;s34;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.5174,-3.8264,0;3.6939,-.9416,0;2.1028,-7.4463,0;3.0021,-7.009,0;2.0319,-8.4437,0;4.7919,-4.788,0;1.8818,-4.0587,0;1.6074,-3.0971,0;2.0284,-1.417,0;3.9684,-1.9032,0;2.8518,-4.3018,0;4.0963,-5.5065,0;3.5474,-3.5833,0;3.1263,-5.2634,0;2.3029,-2.3786,0;3.2729,-2.6217,0;2.5774,-3.3402,0;1.3857,-5.4442,0;2.9984,-1.6601,0;4.9858,-7.3152,0;6.3743,-7.047,0;5.546,-6.4868,0;5.2129,-3.1079,0;4.3895,-.2231,0;2.8602,-9.0039,0;.5008,1.5426,0;2.7239,-.6985,0;4.2429,-2.8648,0;1.1325,-8.881,0;6.1062,-5.6585,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.6886,-7.1662,0;3.4163,-7.2891,0;5.2415,-4.5693,0;5.0853,-5.1928,0;1.8464,-4.5574,0;1.3845,-4.1104,0;1.1577,-3.3158,0;1.314,-2.6923,0;1.5788,-1.6357,0;4.4492,-1.766,0;3.3368,-4.4233,0;3.8924,-5.963,0;2.4558,-3.8252,0;2.6989,-2.8552,0;2.0924,-3.2187,0;1.334,-4.9469,0;1.4374,-5.9415,0;.8884,-5.4959,0;3.3577,-2.0079,0;3.3462,-1.3009,0;2.6392,-1.3123,0;4.5716,-7.0351,0;5.4,-7.5953,0;4.7057,-7.7294,0;6.6544,-6.6328,0;6.0942,-7.4612,0;6.7885,-7.3271,0;1.0971,-9.3798,0;6.6049,-5.6939,0;

Duplicates ChEBI183476

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183476.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183476.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183476.sdf

Formula	C₂₆H₃₂O₈
MW	472.53
InChIKey	GUIYORVNNIUEBH-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	3.4447
PSA	126.57
MR	120.491
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.02043
PM7_Total_Energy_ev	-5985.57553
PM7_Electronic_Energy_ev	-60353.37371
PM7_Dipole_Debye	8.5641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.45
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	402.71
PM7_COSMO_Volue_cubic_ang	558.71
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	9.45
PM7_Energy_Gap_ev	9.297
PM7_Global_Hardness_ev	4.6485
PM7_Global_Softness_ev	0.21512315800795956
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-1.162125
PM7_Electrophilicity_ev	2.4797679090029043
OPENEYE_Name	(~{Z})-3-[(1~{R},2~{R},5~{R},6~{R},7~{R},10~{S},11~{S},14~{S})-11-(3-furyl)-5-(1-hydroxy-1-methyl-ethyl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]prop-2-enoic acid
SMILES	c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(=O)CC(C4(C=CC(=O)O)C)C(C)(C)O)C)C
Canonical_SMILES	OC(=O)/C=C[C@@]1(C)[C@@H](CC(=O)[C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@H]1c1ccoc1)C)C)C(O)(C)C
InChI	1/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)/f/h28H
InChI_3D	1S/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)/b9-7-/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1
AuxInfo	1/1/N:24,25,22,23,21,11,7,1,8,12,2,10,3,4,15,16,5,9,13,14,6,26,18,19,17,20,27,29,33,28,34,30,31,32/E:(1,2)(28,29)/F:24,25,22,23,21,11,7,1,8,12,2,10,3,4,15,16,5,9,13,14,6,26,18,19,17,20,27,33,29,28,34,30,31,32/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;w7;s7;s5;;s11;s4;s6;s11;s10;s5s15;s8s15s16;s12s13;s14s17s19;s17;s18;s19;;;s16s24s25;d5;d6;d9;s2s3;s6s13;s14s20;s9;s26;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s33;s34;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.5174,-3.8264,0;3.6939,-.9416,0;2.1028,-7.4463,0;3.0021,-7.009,0;2.0319,-8.4437,0;4.7919,-4.788,0;1.8818,-4.0587,0;1.6074,-3.0971,0;2.0284,-1.417,0;3.9684,-1.9032,0;2.8518,-4.3018,0;4.0963,-5.5065,0;3.5474,-3.5833,0;3.1263,-5.2634,0;2.3029,-2.3786,0;3.2729,-2.6217,0;2.5774,-3.3402,0;1.3857,-5.4442,0;2.9984,-1.6601,0;4.9858,-7.3152,0;6.3743,-7.047,0;5.546,-6.4868,0;5.2129,-3.1079,0;4.3895,-.2231,0;2.8602,-9.0039,0;.5008,1.5426,0;2.7239,-.6985,0;4.2429,-2.8648,0;1.1325,-8.881,0;6.1062,-5.6585,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.6886,-7.1662,0;3.4163,-7.2891,0;5.2415,-4.5693,0;5.0853,-5.1928,0;1.8464,-4.5574,0;1.3845,-4.1104,0;1.1577,-3.3158,0;1.314,-2.6923,0;1.5788,-1.6357,0;4.4492,-1.766,0;3.3368,-4.4233,0;3.8924,-5.963,0;2.4558,-3.8252,0;2.6989,-2.8552,0;2.0924,-3.2187,0;1.334,-4.9469,0;1.4374,-5.9415,0;.8884,-5.4959,0;3.3577,-2.0079,0;3.3462,-1.3009,0;2.6392,-1.3123,0;4.5716,-7.0351,0;5.4,-7.5953,0;4.7057,-7.7294,0;6.6544,-6.6328,0;6.0942,-7.4612,0;6.7885,-7.3271,0;1.0971,-9.3798,0;6.6049,-5.6939,0;
Duplicates	ChEBI183476
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183476.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183476.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183476.sdf