CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4417 (1745)

Formula C₂₄H₃₂O₁₃

MW 528.51

InChIKey HFOBQUGXWUWGIR-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 13

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.86

logP 1.0732

PSA 170.19

MR 120.833

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -565.24002

PM7_Total_Energy_ev -7220.29503

PM7_Electronic_Energy_ev -69784.07876

PM7_Dipole_Debye 2.67036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.847

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 487.11

PM7_COSMO_Volue_cubic_ang 616.22

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 9.847

PM7_Energy_Gap_ev 9.658

PM7_Global_Hardness_ev 4.829

PM7_Global_Softness_ev 0.2070822116380203

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -1.20725

PM7_Electrophilicity_ev 2.607198591840961

OPENEYE_Name (1~{S},4~{a}~{S},7~{S},7~{a}~{R})-7-methyl-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carboxylic acid

SMILES C1=C(C2CCC(C2C(O1)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C(=O)O

Canonical_SMILES CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI 1/C24H32O13/c1-10-6-7-15-16(22(29)30)8-32-23(18(10)15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)17(36-24)9-31-11(2)25/h8,10,15,17-21,23-24H,6-7,9H2,1-5H3,(H,29,30)/f/h29H

InChI_3D 1S/C24H32O13/c1-10-6-7-15-16(22(29)30)8-32-23(18(10)15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)17(36-24)9-31-11(2)25/h8,10,15,17-21,23-24H,6-7,9H2,1-5H3,(H,29,30)/t10-,15+,17+,18+,19+,20-,21+,23-,24-/m0/s1

AuxInfo 1/1/N:23,22,20,19,21,9,8,1,24,12,7,5,4,6,10,2,16,11,14,13,15,3,17,18,29,27,26,28,25,32,36,30,34,33,35,31,37/E:(29,30)/F:23,22,20,19,21,9,8,1,24,12,7,5,4,6,10,2,16,11,14,13,15,3,17,18,29,27,26,28,32,25,36,30,34,33,35,31,37/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;;s8;s2s8;s10;s9s11;;s13;s13;s14;s11;s15;s4;s5;s6;s7;s12;s16;d3;d4;d5;d6;d7;s1s17;s16s18;s3;s4s13;s5s14;s6s15;s7s24;s17s18;s1;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s32;/rC:;.868,-.4979,0;.8674,-1.4979,0;-3.6654,4.9913,0;-1.236,7.3225,0;-2.8684,1.7149,0;2.3418,7.3237,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;-1.297,4.5408,0;-.4354,5.0484,0;-1.294,3.5408,0;.4381,4.5509,0;.868,1.5137,0;-.4205,3.0433,0;-4.6494,4.8129,0;-1.8847,8.0835,0;-3.2058,.7736,0;2.6764,8.2661,0;1.9822,2.9156,0;1.0237,6.2,0;.0011,-1.9974,0;-3.328,5.9327,0;-.2526,7.5038,0;-3.515,2.4778,0;2.9906,6.5628,0;0,1.0058,0;.4499,3.5458,0;1.7332,-1.9984,0;-3.0189,4.2285,0;-1.5707,6.3801,0;-1.8845,1.8934,0;1.3584,7.1424,0;.2237,2.2785,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;-1.4712,5.0095,0;-.1166,5.4336,0;-1.7868,3.6257,0;.9313,4.4689,0;1.1901,1.8961,0;-.7404,2.659,0;-4.7386,5.3048,0;-4.5601,4.3209,0;-5.1413,4.7236,0;-1.5042,8.4079,0;-2.2652,7.7591,0;-2.2091,8.464,0;-3.6765,.9423,0;-2.7351,.6049,0;-3.3745,.3029,0;3.1476,8.0988,0;2.2053,8.4334,0;2.8438,8.7372,0;1.5254,2.7122,0;2.4389,3.1189,0;1.7788,3.3724,0;1.4949,6.0327,0;.5526,6.3673,0;1.7329,-2.4984,0;

Duplicates ChEBI4417

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4417.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4417.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4417.sdf

Formula	C₂₄H₃₂O₁₃
MW	528.51
InChIKey	HFOBQUGXWUWGIR-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	13
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.86
logP	1.0732
PSA	170.19
MR	120.833
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-565.24002
PM7_Total_Energy_ev	-7220.29503
PM7_Electronic_Energy_ev	-69784.07876
PM7_Dipole_Debye	2.67036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.847
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	487.11
PM7_COSMO_Volue_cubic_ang	616.22
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	9.847
PM7_Energy_Gap_ev	9.658
PM7_Global_Hardness_ev	4.829
PM7_Global_Softness_ev	0.2070822116380203
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-1.20725
PM7_Electrophilicity_ev	2.607198591840961
OPENEYE_Name	(1~{S},4~{a}~{S},7~{S},7~{a}~{R})-7-methyl-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILES	C1=C(C2CCC(C2C(O1)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C(=O)O
Canonical_SMILES	CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C24H32O13/c1-10-6-7-15-16(22(29)30)8-32-23(18(10)15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)17(36-24)9-31-11(2)25/h8,10,15,17-21,23-24H,6-7,9H2,1-5H3,(H,29,30)/f/h29H
InChI_3D	1S/C24H32O13/c1-10-6-7-15-16(22(29)30)8-32-23(18(10)15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)17(36-24)9-31-11(2)25/h8,10,15,17-21,23-24H,6-7,9H2,1-5H3,(H,29,30)/t10-,15+,17+,18+,19+,20-,21+,23-,24-/m0/s1
AuxInfo	1/1/N:23,22,20,19,21,9,8,1,24,12,7,5,4,6,10,2,16,11,14,13,15,3,17,18,29,27,26,28,25,32,36,30,34,33,35,31,37/E:(29,30)/F:23,22,20,19,21,9,8,1,24,12,7,5,4,6,10,2,16,11,14,13,15,3,17,18,29,27,26,28,32,25,36,30,34,33,35,31,37/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;;s8;s2s8;s10;s9s11;;s13;s13;s14;s11;s15;s4;s5;s6;s7;s12;s16;d3;d4;d5;d6;d7;s1s17;s16s18;s3;s4s13;s5s14;s6s15;s7s24;s17s18;s1;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s32;/rC:;.868,-.4979,0;.8674,-1.4979,0;-3.6654,4.9913,0;-1.236,7.3225,0;-2.8684,1.7149,0;2.3418,7.3237,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;-1.297,4.5408,0;-.4354,5.0484,0;-1.294,3.5408,0;.4381,4.5509,0;.868,1.5137,0;-.4205,3.0433,0;-4.6494,4.8129,0;-1.8847,8.0835,0;-3.2058,.7736,0;2.6764,8.2661,0;1.9822,2.9156,0;1.0237,6.2,0;.0011,-1.9974,0;-3.328,5.9327,0;-.2526,7.5038,0;-3.515,2.4778,0;2.9906,6.5628,0;0,1.0058,0;.4499,3.5458,0;1.7332,-1.9984,0;-3.0189,4.2285,0;-1.5707,6.3801,0;-1.8845,1.8934,0;1.3584,7.1424,0;.2237,2.2785,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;-1.4712,5.0095,0;-.1166,5.4336,0;-1.7868,3.6257,0;.9313,4.4689,0;1.1901,1.8961,0;-.7404,2.659,0;-4.7386,5.3048,0;-4.5601,4.3209,0;-5.1413,4.7236,0;-1.5042,8.4079,0;-2.2652,7.7591,0;-2.2091,8.464,0;-3.6765,.9423,0;-2.7351,.6049,0;-3.3745,.3029,0;3.1476,8.0988,0;2.2053,8.4334,0;2.8438,8.7372,0;1.5254,2.7122,0;2.4389,3.1189,0;1.7788,3.3724,0;1.4949,6.0327,0;.5526,6.3673,0;1.7329,-2.4984,0;
Duplicates	ChEBI4417
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4417.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4417.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4417.sdf