CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28153 (8061)

Formula C₂₅H₃₆O₁₁

MW 512.55

InChIKey WTKQZMGIUAMURO-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 14

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 -1.35

logP -0.8448

PSA 183.21

MR 120.197

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -482.26182

PM7_Total_Energy_ev -6806.05097

PM7_Electronic_Energy_ev -68495.69284

PM7_Dipole_Debye 7.08861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.27

PM7_LUMO_Energy_ev 0.73

PM7_COSMO_Area_square_ang 445.63

PM7_COSMO_Volue_cubic_ang 589.64

PM7_Electron_Affinity_ev -0.73

PM7_Ionization_Energy_ev 10.27

PM7_Energy_Gap_ev 11

PM7_Global_Hardness_ev 5.5

PM7_Global_Softness_ev 0.18181818181818182

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -1.375

PM7_Electrophilicity_ev 2.0684454545454547

OPENEYE_Name (1~{R},2~{R},5~{R},6~{R},8~{R},9~{S},10~{R},11~{S},12~{S})-6-hydroxy-6,11-dimethyl-16-oxo-12-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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)CCC2OC6C(C(C(C(O6)CO)O)O)O)C(C5)(C)O)C(=O)O)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2CC[C@@]34[C@@H]([C@]2(C)C(=O)O3)[C@H](C(=O)O)[C@]23[C@H]4CC[C@H](C2)[C@](C3)(C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H36O11/c1-22(33)9-24-7-10(22)3-4-12(24)25-6-5-13(23(2,21(32)36-25)18(25)14(24)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h10-18,20,26-29,33H,3-9H2,1-2H3,(H,30,31)/f/h30H

InChI_3D 1S/C25H36O11/c1-22(33)9-24-7-10(22)3-4-12(24)25-6-5-13(23(2,21(32)36-25)18(25)14(24)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h10-18,20,26-29,33H,3-9H2,1-2H3,(H,30,31)/t10-,11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23-,24-,25-/m1/s1

AuxInfo 1/1/N:24,23,3,4,5,6,7,25,8,10,17,11,13,9,15,14,16,12,2,18,1,22,19,20,21,35,32,31,33,27,30,26,34,29,36,28/E:(30,31)/F:24,23,3,4,5,6,7,25,8,10,17,11,13,9,15,14,16,12,2,18,1,22,19,20,21,35,32,31,33,30,27,26,34,29,36,28/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;s2;s3s7;s4;s9;s5;;s14;s14;s15;s16;s1s12s13;s7s8s9s11;s6s11s12;s8s10;s19;s22;s17;d1;d2;s1s21;s17s18;s2;s14;s15;s16;s22;s25;s13s18;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;s24;s25;s25;s30;s31;s32;s33;s34;s35;/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;-4.4068,-.8109,0;-4.719,.1391,0;-3.4291,-1.0213,0;-4.0467,.8864,0;-2.7568,-.274,0;.3833,1.7875,0;3.1243,1.5749,0;1.7403,.5694,0;4.7841,2.1444,0;-.1495,3.4544,0;6.5334,2.0935,0;-3.3982,2.5118,0;-.9225,.6032,0;.6178,2.7194,0;.829,.1333,0;-3.0622,.6836,0;1.8963,3.8879,0;-4.4688,-2.5598,0;-6.2622,-.6861,0;-1.9456,-1.9495,0;4.9361,3.1328,0;-3.0276,3.4406,0;-1.8722,.1924,0;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;-4.9018,-.8812,0;-5.0273,.5327,0;-3.6171,-1.4846,0;-4.4713,1.1504,0;-2.4496,-.6685,0;-.6257,3.3022,0;.3268,3.6067,0;-.3017,3.9307,0;6.5479,2.5933,0;6.5188,1.5937,0;7.0332,2.079,0;-3.8626,2.6971,0;-2.9338,2.3265,0;1.559,4.257,0;-4.9104,-2.7943,0;-6.6868,-.4221,0;-1.9633,-2.4491,0;5.4021,3.3141,0;-3.3371,3.8333,0;

Duplicates ChEBI28153

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28153.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28153.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28153.sdf

Formula	C₂₅H₃₆O₁₁
MW	512.55
InChIKey	WTKQZMGIUAMURO-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	14
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	-1.35
logP	-0.8448
PSA	183.21
MR	120.197
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-482.26182
PM7_Total_Energy_ev	-6806.05097
PM7_Electronic_Energy_ev	-68495.69284
PM7_Dipole_Debye	7.08861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.27
PM7_LUMO_Energy_ev	0.73
PM7_COSMO_Area_square_ang	445.63
PM7_COSMO_Volue_cubic_ang	589.64
PM7_Electron_Affinity_ev	-0.73
PM7_Ionization_Energy_ev	10.27
PM7_Energy_Gap_ev	11
PM7_Global_Hardness_ev	5.5
PM7_Global_Softness_ev	0.18181818181818182
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-1.375
PM7_Electrophilicity_ev	2.0684454545454547
OPENEYE_Name	(1~{R},2~{R},5~{R},6~{R},8~{R},9~{S},10~{R},11~{S},12~{S})-6-hydroxy-6,11-dimethyl-16-oxo-12-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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)CCC2OC6C(C(C(C(O6)CO)O)O)O)C(C5)(C)O)C(=O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@@]34[C@@H]([C@]2(C)C(=O)O3)[C@H](C(=O)O)[C@]23[C@H]4CC[C@H](C2)[C@](C3)(C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H36O11/c1-22(33)9-24-7-10(22)3-4-12(24)25-6-5-13(23(2,21(32)36-25)18(25)14(24)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h10-18,20,26-29,33H,3-9H2,1-2H3,(H,30,31)/f/h30H
InChI_3D	1S/C25H36O11/c1-22(33)9-24-7-10(22)3-4-12(24)25-6-5-13(23(2,21(32)36-25)18(25)14(24)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h10-18,20,26-29,33H,3-9H2,1-2H3,(H,30,31)/t10-,11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23-,24-,25-/m1/s1
AuxInfo	1/1/N:24,23,3,4,5,6,7,25,8,10,17,11,13,9,15,14,16,12,2,18,1,22,19,20,21,35,32,31,33,27,30,26,34,29,36,28/E:(30,31)/F:24,23,3,4,5,6,7,25,8,10,17,11,13,9,15,14,16,12,2,18,1,22,19,20,21,35,32,31,33,30,27,26,34,29,36,28/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;s2;s3s7;s4;s9;s5;;s14;s14;s15;s16;s1s12s13;s7s8s9s11;s6s11s12;s8s10;s19;s22;s17;d1;d2;s1s21;s17s18;s2;s14;s15;s16;s22;s25;s13s18;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;s24;s25;s25;s30;s31;s32;s33;s34;s35;/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;-4.4068,-.8109,0;-4.719,.1391,0;-3.4291,-1.0213,0;-4.0467,.8864,0;-2.7568,-.274,0;.3833,1.7875,0;3.1243,1.5749,0;1.7403,.5694,0;4.7841,2.1444,0;-.1495,3.4544,0;6.5334,2.0935,0;-3.3982,2.5118,0;-.9225,.6032,0;.6178,2.7194,0;.829,.1333,0;-3.0622,.6836,0;1.8963,3.8879,0;-4.4688,-2.5598,0;-6.2622,-.6861,0;-1.9456,-1.9495,0;4.9361,3.1328,0;-3.0276,3.4406,0;-1.8722,.1924,0;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;-4.9018,-.8812,0;-5.0273,.5327,0;-3.6171,-1.4846,0;-4.4713,1.1504,0;-2.4496,-.6685,0;-.6257,3.3022,0;.3268,3.6067,0;-.3017,3.9307,0;6.5479,2.5933,0;6.5188,1.5937,0;7.0332,2.079,0;-3.8626,2.6971,0;-2.9338,2.3265,0;1.559,4.257,0;-4.9104,-2.7943,0;-6.6868,-.4221,0;-1.9633,-2.4491,0;5.4021,3.3141,0;-3.3371,3.8333,0;
Duplicates	ChEBI28153
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28153.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28153.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28153.sdf