CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191461 (105265)

Formula C₂₅H₃₆O₁₂

MW 528.55

InChIKey XKXOQMAKWNRIFD-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -2.53

logP -1.8724

PSA 203.44

MR 121.359

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -521.15717

PM7_Total_Energy_ev -7101.19658

PM7_Electronic_Energy_ev -71023.02901

PM7_Dipole_Debye 3.5759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.402

PM7_LUMO_Energy_ev 0.642

PM7_COSMO_Area_square_ang 454.53

PM7_COSMO_Volue_cubic_ang 599.4

PM7_Electron_Affinity_ev -0.642

PM7_Ionization_Energy_ev 10.402

PM7_Energy_Gap_ev 11.044

PM7_Global_Hardness_ev 5.522

PM7_Global_Softness_ev 0.18109380659181457

PM7_Chemical_Potential_ev -4.88

PM7_Electronigativity_ev 4.88

PM7_Back_Donation_Energy_ev -1.3805

PM7_Electrophilicity_ev 2.1563201738500544

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

SMILES C1(=O)C2(C3C(C45CC(CCC4C3(O1)CCC2O)C(C5)(COC6C(C(C(C(O6)CO)O)O)O)O)C(=O)O)C

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@@]2(O)C[C@@]34C[C@H]2CC[C@H]4[C@@]24[C@H]([C@@H]3C(=O)O)[C@@](C)([C@H](CC2)O)C(=O)O4)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H36O12/c1-22-13(27)4-5-25(37-21(22)33)12-3-2-10-6-23(12,14(18(22)25)19(31)32)8-24(10,34)9-35-20-17(30)16(29)15(28)11(7-26)36-20/h10-18,20,26-30,34H,2-9H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C25H36O12/c1-22-13(27)4-5-25(37-21(22)33)12-3-2-10-6-23(12,14(18(22)25)19(31)32)8-24(10,34)9-35-20-17(30)16(29)15(28)11(7-26)36-20/h10-18,20,26-30,34H,2-9H2,1H3,(H,31,32)/t10-,11-,12-,13+,14-,15-,16+,17-,18-,20-,22-,23-,24+,25-/m1/s1

AuxInfo 1/1/N:23,3,4,5,6,7,24,8,25,10,17,11,13,9,15,14,16,12,2,18,1,19,20,22,21,36,31,33,32,34,27,30,26,35,37,29,28/E:(31,32)/F:23,3,4,5,6,7,24,8,25,10,17,11,13,9,15,14,16,12,2,18,1,19,20,22,21,36,31,33,32,34,30,27,26,35,37,29,28/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;s2;s3s7;s4;s9;s5;;s14;s14;s15;s16;s1s12s13;s7s8s9s11;s6s11s12;s8s10;s19;s17;s22;d1;d2;s1s21;s17s18;s2;s13;s14;s15;s16;s22;s24;s18s25;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s25;s25;s30;s31;s32;s33;s34;s35;s36;/rC:.0477,.8455,0;1.5944,2.9346,0;4.6012,.067,0;3.5776,-.194,0;;1.0321,-.2154,0;3.775,.7389,0;3.767,2.4326,0;2.269,2.1964,0;4.8844,1.0855,0;2.8411,.5563,0;1.4163,1.5622,0;-.3242,1.0085,0;5.9051,7.4961,0;6.8543,7.1813,0;5.154,6.8359,0;7.0544,6.1962,0;5.3541,5.8508,0;.3833,1.7875,0;3.1243,1.5749,0;1.7403,.5694,0;4.7841,2.1444,0;-.1495,3.4544,0;7.9742,4.7074,0;5.0501,3.8741,0;-.9225,.6032,0;.6178,2.7194,0;.829,.1333,0;6.3053,5.526,0;1.8963,3.8879,0;-1.8722,.1924,0;4.537,8.5873,0;7.1102,8.9125,0;3.525,6.1966,0;6.5334,2.0935,0;8.4998,3.8567,0;5.2021,4.8624,0;5.0988,.0183,0;4.6392,-.4316,0;3.7838,-.6495,0;3.1651,-.4766,0;-.0167,-.4997,0;-.4952,-.0692,0;1.4563,-.4801,0;.8458,-.6794,0;3.9799,.2828,0;3.3466,.481,0;3.3333,2.6814,0;3.961,2.8934,0;2.6022,2.5692,0;5.3824,1.0414,0;2.6449,.0964,0;1.3109,2.051,0;-.6305,1.4037,0;6.1434,7.9357,0;7.3541,7.1947,0;4.8937,7.2628,0;7.5193,6.3802,0;4.8543,5.8389,0;-.6257,3.3022,0;.3268,3.6067,0;-.3017,3.9307,0;8.3995,4.9702,0;7.5488,4.4446,0;4.5559,3.9501,0;5.5443,3.7981,0;1.559,4.257,0;-2.2953,.4588,0;4.6115,9.0817,0;7.5751,9.0965,0;3.1341,6.5084,0;6.7707,1.6534,0;8.9995,3.8716,0;

Duplicates ChEBI191461

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191461.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191461.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191461.sdf

Formula	C₂₅H₃₆O₁₂
MW	528.55
InChIKey	XKXOQMAKWNRIFD-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-2.53
logP	-1.8724
PSA	203.44
MR	121.359
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-521.15717
PM7_Total_Energy_ev	-7101.19658
PM7_Electronic_Energy_ev	-71023.02901
PM7_Dipole_Debye	3.5759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.402
PM7_LUMO_Energy_ev	0.642
PM7_COSMO_Area_square_ang	454.53
PM7_COSMO_Volue_cubic_ang	599.4
PM7_Electron_Affinity_ev	-0.642
PM7_Ionization_Energy_ev	10.402
PM7_Energy_Gap_ev	11.044
PM7_Global_Hardness_ev	5.522
PM7_Global_Softness_ev	0.18109380659181457
PM7_Chemical_Potential_ev	-4.88
PM7_Electronigativity_ev	4.88
PM7_Back_Donation_Energy_ev	-1.3805
PM7_Electrophilicity_ev	2.1563201738500544
OPENEYE_Name	(1~{R},2~{R},5~{R},6~{R},8~{R},9~{S},10~{R},11~{S},12~{S})-6,12-dihydroxy-11-methyl-16-oxo-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid
SMILES	C1(=O)C2(C3C(C45CC(CCC4C3(O1)CCC2O)C(C5)(COC6C(C(C(C(O6)CO)O)O)O)O)C(=O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@@]2(O)C[C@@]34C[C@H]2CC[C@H]4[C@@]24[C@H]([C@@H]3C(=O)O)[C@@](C)([C@H](CC2)O)C(=O)O4)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H36O12/c1-22-13(27)4-5-25(37-21(22)33)12-3-2-10-6-23(12,14(18(22)25)19(31)32)8-24(10,34)9-35-20-17(30)16(29)15(28)11(7-26)36-20/h10-18,20,26-30,34H,2-9H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C25H36O12/c1-22-13(27)4-5-25(37-21(22)33)12-3-2-10-6-23(12,14(18(22)25)19(31)32)8-24(10,34)9-35-20-17(30)16(29)15(28)11(7-26)36-20/h10-18,20,26-30,34H,2-9H2,1H3,(H,31,32)/t10-,11-,12-,13+,14-,15-,16+,17-,18-,20-,22-,23-,24+,25-/m1/s1
AuxInfo	1/1/N:23,3,4,5,6,7,24,8,25,10,17,11,13,9,15,14,16,12,2,18,1,19,20,22,21,36,31,33,32,34,27,30,26,35,37,29,28/E:(31,32)/F:23,3,4,5,6,7,24,8,25,10,17,11,13,9,15,14,16,12,2,18,1,19,20,22,21,36,31,33,32,34,30,27,26,35,37,29,28/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;s2;s3s7;s4;s9;s5;;s14;s14;s15;s16;s1s12s13;s7s8s9s11;s6s11s12;s8s10;s19;s17;s22;d1;d2;s1s21;s17s18;s2;s13;s14;s15;s16;s22;s24;s18s25;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s25;s25;s30;s31;s32;s33;s34;s35;s36;/rC:.0477,.8455,0;1.5944,2.9346,0;4.6012,.067,0;3.5776,-.194,0;;1.0321,-.2154,0;3.775,.7389,0;3.767,2.4326,0;2.269,2.1964,0;4.8844,1.0855,0;2.8411,.5563,0;1.4163,1.5622,0;-.3242,1.0085,0;5.9051,7.4961,0;6.8543,7.1813,0;5.154,6.8359,0;7.0544,6.1962,0;5.3541,5.8508,0;.3833,1.7875,0;3.1243,1.5749,0;1.7403,.5694,0;4.7841,2.1444,0;-.1495,3.4544,0;7.9742,4.7074,0;5.0501,3.8741,0;-.9225,.6032,0;.6178,2.7194,0;.829,.1333,0;6.3053,5.526,0;1.8963,3.8879,0;-1.8722,.1924,0;4.537,8.5873,0;7.1102,8.9125,0;3.525,6.1966,0;6.5334,2.0935,0;8.4998,3.8567,0;5.2021,4.8624,0;5.0988,.0183,0;4.6392,-.4316,0;3.7838,-.6495,0;3.1651,-.4766,0;-.0167,-.4997,0;-.4952,-.0692,0;1.4563,-.4801,0;.8458,-.6794,0;3.9799,.2828,0;3.3466,.481,0;3.3333,2.6814,0;3.961,2.8934,0;2.6022,2.5692,0;5.3824,1.0414,0;2.6449,.0964,0;1.3109,2.051,0;-.6305,1.4037,0;6.1434,7.9357,0;7.3541,7.1947,0;4.8937,7.2628,0;7.5193,6.3802,0;4.8543,5.8389,0;-.6257,3.3022,0;.3268,3.6067,0;-.3017,3.9307,0;8.3995,4.9702,0;7.5488,4.4446,0;4.5559,3.9501,0;5.5443,3.7981,0;1.559,4.257,0;-2.2953,.4588,0;4.6115,9.0817,0;7.5751,9.0965,0;3.1341,6.5084,0;6.7707,1.6534,0;8.9995,3.8716,0;
Duplicates	ChEBI191461
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191461.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191461.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191461.sdf