CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI694 (163)

Formula C₂₅H₃₂O₁₃

MW 540.52

InChIKey MNFADCCGRFHLCI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 13

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.51

logP 1.0817

PSA 159.19

MR 124.679

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -534.94874

PM7_Total_Energy_ev -7342.11307

PM7_Electronic_Energy_ev -70724.16927

PM7_Dipole_Debye 1.873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -0.075

PM7_COSMO_Area_square_ang 512.42

PM7_COSMO_Volue_cubic_ang 631.79

PM7_Electron_Affinity_ev 0.075

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 9.354

PM7_Global_Hardness_ev 4.677

PM7_Global_Softness_ev 0.21381227282446014

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.16925

PM7_Electrophilicity_ev 2.414101347017319

OPENEYE_Name methyl (1~{S},4~{a}~{S},7~{a}~{S})-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},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylate

SMILES C1=C(C2C(C1)C(=COC2OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)C

Canonical_SMILES COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI 1/C25H32O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h7,9,16,18-22,24-25H,8,10H2,1-6H3

InChI_3D 1S/C25H32O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h7,9,16,18-22,24-25H,8,10H2,1-6H3/t16-,18-,19-,20-,21+,22-,24+,25+/m1/s1

AuxInfo 1/0/N:19,23,21,20,22,24,1,10,2,25,4,9,7,6,8,11,3,16,12,14,13,15,5,17,18,30,28,27,29,26,33,37,31,35,34,36,32,38/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;;;;s1;s3s10;s4s11;;s13;s13;s14;s12;s15;s4;s6;s7;s8;s9;;s16;d5;d6;d7;d8;d9;s2s17;s16s18;s5s24;s6s13;s7s14;s8s15;s9s25;s17s18;s1;s2;s10;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;s24;s25;s25;/rC:3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,2.2579,0;-3.6567,-4.9927,0;-.7363,-6.7458,0;-2.8679,-1.7142,0;2.1036,-6.6039,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;-1.2894,-4.5362,0;-.4265,-5.0416,0;-1.2889,-3.5362,0;.4457,-4.542,0;.868,-1.5037,0;-.4167,-3.0365,0;3.0028,-2.2695,0;-3.317,-5.9332,0;-1.3832,-7.5084,0;-3.2077,-.7737,0;2.4406,-7.5454,0;.002,3.7579,0;.7827,-5.4835,0;1.734,2.7579,0;-4.6411,-4.8166,0;.2475,-6.9246,0;-3.5125,-2.4787,0;2.7504,-5.8413,0;0,-1.0058,0;.455,-3.5369,0;.002,2.7579,0;-3.0121,-4.2282,0;-1.0734,-5.8043,0;-1.8835,-1.8903,0;1.1197,-6.425,0;.2256,-2.2701,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;1.7873,-1.5045,0;-1.4625,-5.0053,0;-.1068,-5.4261,0;-1.7815,-3.6223,0;.9387,-4.4588,0;1.1887,-1.8873,0;-.7376,-2.653,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-3.7872,-6.1031,0;-2.8467,-5.7633,0;-3.1471,-6.4034,0;-1.7645,-7.185,0;-1.0019,-7.8318,0;-1.7066,-7.8897,0;-3.6779,-.9436,0;-2.7374,-.6039,0;-3.3775,-.3035,0;1.9698,-7.7139,0;2.9113,-7.3769,0;2.6091,-8.0162,0;-.498,3.7579,0;.502,3.7579,0;.002,4.2579,0;1.2535,-5.315,0;.3119,-5.652,0;

Duplicates ChEBI694

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI694.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI694.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI694.sdf

Formula	C₂₅H₃₂O₁₃
MW	540.52
InChIKey	MNFADCCGRFHLCI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	13
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.51
logP	1.0817
PSA	159.19
MR	124.679
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-534.94874
PM7_Total_Energy_ev	-7342.11307
PM7_Electronic_Energy_ev	-70724.16927
PM7_Dipole_Debye	1.873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-0.075
PM7_COSMO_Area_square_ang	512.42
PM7_COSMO_Volue_cubic_ang	631.79
PM7_Electron_Affinity_ev	0.075
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	9.354
PM7_Global_Hardness_ev	4.677
PM7_Global_Softness_ev	0.21381227282446014
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.16925
PM7_Electrophilicity_ev	2.414101347017319
OPENEYE_Name	methyl (1~{S},4~{a}~{S},7~{a}~{S})-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},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILES	C1=C(C2C(C1)C(=COC2OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)C
Canonical_SMILES	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C25H32O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h7,9,16,18-22,24-25H,8,10H2,1-6H3
InChI_3D	1S/C25H32O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h7,9,16,18-22,24-25H,8,10H2,1-6H3/t16-,18-,19-,20-,21+,22-,24+,25+/m1/s1
AuxInfo	1/0/N:19,23,21,20,22,24,1,10,2,25,4,9,7,6,8,11,3,16,12,14,13,15,5,17,18,30,28,27,29,26,33,37,31,35,34,36,32,38/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;;;;s1;s3s10;s4s11;;s13;s13;s14;s12;s15;s4;s6;s7;s8;s9;;s16;d5;d6;d7;d8;d9;s2s17;s16s18;s5s24;s6s13;s7s14;s8s15;s9s25;s17s18;s1;s2;s10;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;s24;s25;s25;/rC:3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,2.2579,0;-3.6567,-4.9927,0;-.7363,-6.7458,0;-2.8679,-1.7142,0;2.1036,-6.6039,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;-1.2894,-4.5362,0;-.4265,-5.0416,0;-1.2889,-3.5362,0;.4457,-4.542,0;.868,-1.5037,0;-.4167,-3.0365,0;3.0028,-2.2695,0;-3.317,-5.9332,0;-1.3832,-7.5084,0;-3.2077,-.7737,0;2.4406,-7.5454,0;.002,3.7579,0;.7827,-5.4835,0;1.734,2.7579,0;-4.6411,-4.8166,0;.2475,-6.9246,0;-3.5125,-2.4787,0;2.7504,-5.8413,0;0,-1.0058,0;.455,-3.5369,0;.002,2.7579,0;-3.0121,-4.2282,0;-1.0734,-5.8043,0;-1.8835,-1.8903,0;1.1197,-6.425,0;.2256,-2.2701,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;1.7873,-1.5045,0;-1.4625,-5.0053,0;-.1068,-5.4261,0;-1.7815,-3.6223,0;.9387,-4.4588,0;1.1887,-1.8873,0;-.7376,-2.653,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-3.7872,-6.1031,0;-2.8467,-5.7633,0;-3.1471,-6.4034,0;-1.7645,-7.185,0;-1.0019,-7.8318,0;-1.7066,-7.8897,0;-3.6779,-.9436,0;-2.7374,-.6039,0;-3.3775,-.3035,0;1.9698,-7.7139,0;2.9113,-7.3769,0;2.6091,-8.0162,0;-.498,3.7579,0;.502,3.7579,0;.002,4.2579,0;1.2535,-5.315,0;.3119,-5.652,0;
Duplicates	ChEBI694
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI694.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI694.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI694.sdf