CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178149 (94302)

Formula C₂₅H₃₀O₁₁

MW 506.51

InChIKey KXNADXBKEHOTDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.51

logP 0.316

PSA 165.12

MR 117.897

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.96308

PM7_Total_Energy_ev -6722.67117

PM7_Electronic_Energy_ev -63973.62757

PM7_Dipole_Debye 4.78634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev 0.1

PM7_COSMO_Area_square_ang 441.57

PM7_COSMO_Volue_cubic_ang 568.2

PM7_Electron_Affinity_ev -0.1

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 9.725

PM7_Global_Hardness_ev 4.8625

PM7_Global_Softness_ev 0.20565552699228792

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -1.215625

PM7_Electrophilicity_ev 2.3322782776349613

OPENEYE_Name (1~{R},5~{S},8~{S},10~{S},11~{S},13~{R})-8-(3-furyl)-10-methyl-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7,14-dioxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadec-2-ene-6,15-dione

SMILES c1cocc1C2CC3(C4C(=C(CC3C(=O)O2)OC5C(C(C(C(O5)CO)O)O)O)C6C(=O)OC(C6)C4)C

Canonical_SMILES OC[C@H]1O[C@@H](OC2=C3[C@H]4C[C@@H](C[C@H]3[C@]3([C@H](C2)C(=O)O[C@@H](C3)c2cocc2)C)OC4=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H30O11/c1-25-7-16(10-2-3-32-9-10)34-23(31)14(25)6-15(18-12-4-11(5-13(18)25)33-22(12)30)35-24-21(29)20(28)19(27)17(8-26)36-24/h2-3,9,11-14,16-17,19-21,24,26-29H,4-8H2,1H3

InChI_3D 1S/C25H30O11/c1-25-7-16(10-2-3-32-9-10)34-23(31)14(25)6-15(18-12-4-11(5-13(18)25)33-22(12)30)35-24-21(29)20(28)19(27)17(8-26)36-24/h2-3,9,11-14,16-17,19-21,24,26-29H,4-8H2,1H3/t11-,12+,13+,14+,16-,17+,19+,20-,21+,24+,25-/m0/s1

AuxInfo 1/0/N:24,1,2,11,12,9,10,25,3,4,17,14,15,16,6,13,21,5,19,18,20,7,8,22,23,35,33,32,34,26,27,28,30,29,36,31/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;;s6;;;;s4s10;s5s7s11;s5s12;s8s9;s11s12;;s18;s18;s19;s20;s10s15s16;s23;s21;d7;d8;s2s3;s8s13;s7s17;s21s22;s18;s19;s20;s25;s6s22;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s32;s33;s34;s35;/rC:-1.6825,3.0559,0;-1.5321,4.0444,0;-.0825,3.3216,0;-.7863,2.609,0;-3.5386,-.861,0;-3.0381,-1.7267,0;-5.5156,-.4864,0;-.5166,-.8718,0;-2.0311,-1.7369,0;-1.5157,.8935,0;-3.9483,-.0427,0;-3.5386,.8959,0;-.4996,.8826,0;-4.5608,-.861,0;-3.0331,.0147,0;-1.5252,-.8632,0;-4.5553,.8959,0;-2.4542,-5.0897,0;-3.3932,-5.4337,0;-2.2769,-4.1055,0;-4.1627,-4.7869,0;-3.0464,-3.4587,0;-2.0247,.0195,0;-1.0247,.0133,0;-5.809,-4.1935,0;-6.3432,-1.0477,0;-.0252,-1.7427,0;-.546,4.2129,0;;-5.5105,.5303,0;-3.9932,-3.7961,0;-.7042,-5.0928,0;-2.5165,-6.9482,0;-1.7753,-3.2404,0;-6.7498,-3.8544,0;-3.5422,-2.5903,0;-2.1263,2.8256,0;-1.8888,4.3948,0;.4119,3.247,0;-1.562,-1.9099,0;-2.1215,-2.2287,0;-1.9845,1.0674,0;-1.4247,1.3852,0;-3.5634,.2764,0;-3.5861,-.3874,0;-3.625,1.3884,0;-3.0684,1.066,0;-.0282,1.0493,0;-4.6537,-1.3523,0;-2.7821,-.4177,0;-2.0252,-.8607,0;-4.6462,1.3876,0;-2.3673,-5.5821,0;-3.7762,-5.7551,0;-1.8075,-4.2778,0;-4.4122,-5.2202,0;-2.6624,-3.1384,0;-1.0278,-.4867,0;-1.0216,.5133,0;-.5247,.0102,0;-5.9786,-4.6638,0;-5.6395,-3.7231,0;-.455,-5.5263,0;-2.7661,-7.3815,0;-1.2753,-3.2413,0;-7.1318,-4.1769,0;

Duplicates ChEBI178149

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178149.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178149.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178149.sdf

Formula	C₂₅H₃₀O₁₁
MW	506.51
InChIKey	KXNADXBKEHOTDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.51
logP	0.316
PSA	165.12
MR	117.897
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.96308
PM7_Total_Energy_ev	-6722.67117
PM7_Electronic_Energy_ev	-63973.62757
PM7_Dipole_Debye	4.78634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	0.1
PM7_COSMO_Area_square_ang	441.57
PM7_COSMO_Volue_cubic_ang	568.2
PM7_Electron_Affinity_ev	-0.1
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	9.725
PM7_Global_Hardness_ev	4.8625
PM7_Global_Softness_ev	0.20565552699228792
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-1.215625
PM7_Electrophilicity_ev	2.3322782776349613
OPENEYE_Name	(1~{R},5~{S},8~{S},10~{S},11~{S},13~{R})-8-(3-furyl)-10-methyl-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7,14-dioxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadec-2-ene-6,15-dione
SMILES	c1cocc1C2CC3(C4C(=C(CC3C(=O)O2)OC5C(C(C(C(O5)CO)O)O)O)C6C(=O)OC(C6)C4)C
Canonical_SMILES	OC[C@H]1O[C@@H](OC2=C3[C@H]4C[C@@H](C[C@H]3[C@]3([C@H](C2)C(=O)O[C@@H](C3)c2cocc2)C)OC4=O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H30O11/c1-25-7-16(10-2-3-32-9-10)34-23(31)14(25)6-15(18-12-4-11(5-13(18)25)33-22(12)30)35-24-21(29)20(28)19(27)17(8-26)36-24/h2-3,9,11-14,16-17,19-21,24,26-29H,4-8H2,1H3
InChI_3D	1S/C25H30O11/c1-25-7-16(10-2-3-32-9-10)34-23(31)14(25)6-15(18-12-4-11(5-13(18)25)33-22(12)30)35-24-21(29)20(28)19(27)17(8-26)36-24/h2-3,9,11-14,16-17,19-21,24,26-29H,4-8H2,1H3/t11-,12+,13+,14+,16-,17+,19+,20-,21+,24+,25-/m0/s1
AuxInfo	1/0/N:24,1,2,11,12,9,10,25,3,4,17,14,15,16,6,13,21,5,19,18,20,7,8,22,23,35,33,32,34,26,27,28,30,29,36,31/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;;s6;;;;s4s10;s5s7s11;s5s12;s8s9;s11s12;;s18;s18;s19;s20;s10s15s16;s23;s21;d7;d8;s2s3;s8s13;s7s17;s21s22;s18;s19;s20;s25;s6s22;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s32;s33;s34;s35;/rC:-1.6825,3.0559,0;-1.5321,4.0444,0;-.0825,3.3216,0;-.7863,2.609,0;-3.5386,-.861,0;-3.0381,-1.7267,0;-5.5156,-.4864,0;-.5166,-.8718,0;-2.0311,-1.7369,0;-1.5157,.8935,0;-3.9483,-.0427,0;-3.5386,.8959,0;-.4996,.8826,0;-4.5608,-.861,0;-3.0331,.0147,0;-1.5252,-.8632,0;-4.5553,.8959,0;-2.4542,-5.0897,0;-3.3932,-5.4337,0;-2.2769,-4.1055,0;-4.1627,-4.7869,0;-3.0464,-3.4587,0;-2.0247,.0195,0;-1.0247,.0133,0;-5.809,-4.1935,0;-6.3432,-1.0477,0;-.0252,-1.7427,0;-.546,4.2129,0;;-5.5105,.5303,0;-3.9932,-3.7961,0;-.7042,-5.0928,0;-2.5165,-6.9482,0;-1.7753,-3.2404,0;-6.7498,-3.8544,0;-3.5422,-2.5903,0;-2.1263,2.8256,0;-1.8888,4.3948,0;.4119,3.247,0;-1.562,-1.9099,0;-2.1215,-2.2287,0;-1.9845,1.0674,0;-1.4247,1.3852,0;-3.5634,.2764,0;-3.5861,-.3874,0;-3.625,1.3884,0;-3.0684,1.066,0;-.0282,1.0493,0;-4.6537,-1.3523,0;-2.7821,-.4177,0;-2.0252,-.8607,0;-4.6462,1.3876,0;-2.3673,-5.5821,0;-3.7762,-5.7551,0;-1.8075,-4.2778,0;-4.4122,-5.2202,0;-2.6624,-3.1384,0;-1.0278,-.4867,0;-1.0216,.5133,0;-.5247,.0102,0;-5.9786,-4.6638,0;-5.6395,-3.7231,0;-.455,-5.5263,0;-2.7661,-7.3815,0;-1.2753,-3.2413,0;-7.1318,-4.1769,0;
Duplicates	ChEBI178149
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178149.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178149.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178149.sdf