CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192428 (106044)

Formula C₂₅H₃₄O₁₁

MW 510.54

InChIKey YNUHPGJFLBSPMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -1.86

logP -1.4904

PSA 183.21

MR 119.313

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.53346

PM7_Total_Energy_ev -6777.98325

PM7_Electronic_Energy_ev -67952.66264

PM7_Dipole_Debye 5.63646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.731

PM7_LUMO_Energy_ev 0.48

PM7_COSMO_Area_square_ang 445.05

PM7_COSMO_Volue_cubic_ang 583.2

PM7_Electron_Affinity_ev -0.48

PM7_Ionization_Energy_ev 9.731

PM7_Energy_Gap_ev 10.211

PM7_Global_Hardness_ev 5.1055

PM7_Global_Softness_ev 0.1958672020370189

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -1.276375

PM7_Electrophilicity_ev 2.0953139016746647

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{R},2~{R},5~{S},8~{S},9~{S},10~{R},11~{S},12~{S})-5,12-dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate

SMILES C1(=C)CC23CC1(CCC2C45CCC(C(C4C3C(=O)OC6C(C(C(C(O6)CO)O)O)O)(C(=O)O5)C)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)[C@H]2[C@H]3[C@]4([C@H]5[C@]62CC(=C)[C@](C6)(O)CC5)CC[C@@H]([C@@]3(C)C(=O)O4)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H34O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(27)22(2,21(32)36-25)18(25)14(23)19(31)35-20-17(30)16(29)15(28)11(8-26)34-20/h11-18,20,26-30,33H,1,3-9H2,2H3

InChI_3D 1S/C25H34O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(27)22(2,21(32)36-25)18(25)14(23)19(31)35-20-17(30)16(29)15(28)11(8-26)34-20/h11-18,20,26-30,33H,1,3-9H2,2H3/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1

AuxInfo 1/0/N:3,24,6,7,8,9,5,25,10,1,18,12,14,11,16,15,17,13,4,19,2,21,22,20,23,35,30,32,31,33,27,26,34,29,36,28/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;;s6;s7;;s4;s6;s11;s7;;s15;s15;s16;s17;s1s8s10;s2s13s14;s5s10s11s12;s9s12s13;s21;s18;d2;d4;s2s23;s18s19;s14;s15;s16;s17;s20;s25;s4s19;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s30;s31;s32;s33;s34;s35;/rC:4.7841,2.1444,0;.0477,.8455,0;5.5524,2.7844,0;1.5944,2.9346,0;3.767,2.4326,0;3.5776,-.194,0;;4.6012,.067,0;1.0321,-.2154,0;3.775,.7389,0;2.269,2.1964,0;2.8411,.5563,0;1.4163,1.5622,0;-.3242,1.0085,0;-.2205,6.6405,0;.6199,7.1825,0;-.1771,5.6415,0;1.5128,6.7207,0;.7157,5.1797,0;4.8844,1.0855,0;.3833,1.7875,0;3.1243,1.5749,0;1.7403,.5694,0;-.1495,3.4544,0;3.2493,6.5037,0;-.9225,.6032,0;.6178,2.7194,0;.829,.1333,0;1.5652,5.7169,0;-1.8722,.1924,0;-1.9284,6.2589,0;-.5682,8.4673,0;-.4762,4.6872,0;5.8805,.9972,0;4.2416,6.3797,0;1.8963,3.8879,0;5.4674,3.2772,0;6.0217,2.6118,0;3.3333,2.6814,0;3.961,2.8934,0;3.7838,-.6495,0;3.1651,-.4766,0;-.0167,-.4997,0;-.4952,-.0692,0;5.0988,.0183,0;4.6392,-.4316,0;1.4563,-.4801,0;.8458,-.6794,0;3.9799,.2828,0;3.3466,.481,0;2.6022,2.5692,0;2.6449,.0964,0;1.3109,2.051,0;-.6305,1.4037,0;-.4135,7.1018,0;.9229,7.5803,0;-.6729,5.7064,0;1.6609,7.1983,0;.4116,4.7828,0;-.6257,3.3022,0;.3268,3.6066,0;-.3017,3.9307,0;3.3113,6.9998,0;3.1873,6.0076,0;-2.2953,.4588,0;-2.2668,6.627,0;-.42,8.9449,0;-.9642,4.5782,0;6.1677,1.4065,0;4.5433,6.7784,0;

Duplicates ChEBI192428

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192428.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192428.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192428.sdf

Formula	C₂₅H₃₄O₁₁
MW	510.54
InChIKey	YNUHPGJFLBSPMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-1.86
logP	-1.4904
PSA	183.21
MR	119.313
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.53346
PM7_Total_Energy_ev	-6777.98325
PM7_Electronic_Energy_ev	-67952.66264
PM7_Dipole_Debye	5.63646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.731
PM7_LUMO_Energy_ev	0.48
PM7_COSMO_Area_square_ang	445.05
PM7_COSMO_Volue_cubic_ang	583.2
PM7_Electron_Affinity_ev	-0.48
PM7_Ionization_Energy_ev	9.731
PM7_Energy_Gap_ev	10.211
PM7_Global_Hardness_ev	5.1055
PM7_Global_Softness_ev	0.1958672020370189
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-1.276375
PM7_Electrophilicity_ev	2.0953139016746647
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{R},2~{R},5~{S},8~{S},9~{S},10~{R},11~{S},12~{S})-5,12-dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate
SMILES	C1(=C)CC23CC1(CCC2C45CCC(C(C4C3C(=O)OC6C(C(C(C(O6)CO)O)O)O)(C(=O)O5)C)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)[C@H]2[C@H]3[C@]4([C@H]5[C@]62CC(=C)[C@](C6)(O)CC5)CC[C@@H]([C@@]3(C)C(=O)O4)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H34O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(27)22(2,21(32)36-25)18(25)14(23)19(31)35-20-17(30)16(29)15(28)11(8-26)34-20/h11-18,20,26-30,33H,1,3-9H2,2H3
InChI_3D	1S/C25H34O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(27)22(2,21(32)36-25)18(25)14(23)19(31)35-20-17(30)16(29)15(28)11(8-26)34-20/h11-18,20,26-30,33H,1,3-9H2,2H3/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1
AuxInfo	1/0/N:3,24,6,7,8,9,5,25,10,1,18,12,14,11,16,15,17,13,4,19,2,21,22,20,23,35,30,32,31,33,27,26,34,29,36,28/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;;s6;s7;;s4;s6;s11;s7;;s15;s15;s16;s17;s1s8s10;s2s13s14;s5s10s11s12;s9s12s13;s21;s18;d2;d4;s2s23;s18s19;s14;s15;s16;s17;s20;s25;s4s19;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s30;s31;s32;s33;s34;s35;/rC:4.7841,2.1444,0;.0477,.8455,0;5.5524,2.7844,0;1.5944,2.9346,0;3.767,2.4326,0;3.5776,-.194,0;;4.6012,.067,0;1.0321,-.2154,0;3.775,.7389,0;2.269,2.1964,0;2.8411,.5563,0;1.4163,1.5622,0;-.3242,1.0085,0;-.2205,6.6405,0;.6199,7.1825,0;-.1771,5.6415,0;1.5128,6.7207,0;.7157,5.1797,0;4.8844,1.0855,0;.3833,1.7875,0;3.1243,1.5749,0;1.7403,.5694,0;-.1495,3.4544,0;3.2493,6.5037,0;-.9225,.6032,0;.6178,2.7194,0;.829,.1333,0;1.5652,5.7169,0;-1.8722,.1924,0;-1.9284,6.2589,0;-.5682,8.4673,0;-.4762,4.6872,0;5.8805,.9972,0;4.2416,6.3797,0;1.8963,3.8879,0;5.4674,3.2772,0;6.0217,2.6118,0;3.3333,2.6814,0;3.961,2.8934,0;3.7838,-.6495,0;3.1651,-.4766,0;-.0167,-.4997,0;-.4952,-.0692,0;5.0988,.0183,0;4.6392,-.4316,0;1.4563,-.4801,0;.8458,-.6794,0;3.9799,.2828,0;3.3466,.481,0;2.6022,2.5692,0;2.6449,.0964,0;1.3109,2.051,0;-.6305,1.4037,0;-.4135,7.1018,0;.9229,7.5803,0;-.6729,5.7064,0;1.6609,7.1983,0;.4116,4.7828,0;-.6257,3.3022,0;.3268,3.6066,0;-.3017,3.9307,0;3.3113,6.9998,0;3.1873,6.0076,0;-2.2953,.4588,0;-2.2668,6.627,0;-.42,8.9449,0;-.9642,4.5782,0;6.1677,1.4065,0;4.5433,6.7784,0;
Duplicates	ChEBI192428
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192428.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192428.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192428.sdf