CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6514 (2871)

Formula C₂₇H₃₆O₁₅

MW 600.57

InChIKey AEJMLRVPTZEQEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 0.95

logP 0.7032

PSA 185.49

MR 136.052

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -648.35803

PM7_Total_Energy_ev -8233.40781

PM7_Electronic_Energy_ev -84304.61575

PM7_Dipole_Debye 2.01158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.809

PM7_LUMO_Energy_ev -0.104

PM7_COSMO_Area_square_ang 554.29

PM7_COSMO_Volue_cubic_ang 699.45

PM7_Electron_Affinity_ev 0.104

PM7_Ionization_Energy_ev 9.809

PM7_Energy_Gap_ev 9.705

PM7_Global_Hardness_ev 4.8525

PM7_Global_Softness_ev 0.20607934054611024

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -1.213125

PM7_Electrophilicity_ev 2.5313644770736734

OPENEYE_Name methyl (1~{S},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-6-acetoxy-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-carboxylate

SMILES C1=C(C2CC(C(C2C(O1)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C(=O)OC

Canonical_SMILES COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2C)OC(=O)C)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/C27H36O15/c1-11-19(37-13(3)29)8-17-18(25(33)34-7)9-36-26(21(11)17)42-27-24(40-16(6)32)23(39-15(5)31)22(38-14(4)30)20(41-27)10-35-12(2)28/h9,11,17,19-24,26-27H,8,10H2,1-7H3

InChI_3D 1S/C27H36O15/c1-11-19(37-13(3)29)8-17-18(25(33)34-7)9-36-26(21(11)17)42-27-24(40-16(6)32)23(39-15(5)31)22(38-14(4)30)20(41-27)10-35-12(2)28/h9,11,17,19-24,26-27H,8,10H2,1-7H3/t11-,17+,19-,20+,21+,22+,23-,24+,26-,27-/m0/s1

AuxInfo 1/0/N:25,24,20,22,21,23,26,9,1,27,12,8,4,6,5,7,10,2,13,17,11,15,14,16,3,18,19,33,29,31,30,32,28,36,41,34,37,39,38,40,35,42/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;;;s2s9;s10;s11;s9s12;;s14;s14;s15;s11;s16;s4;s5;s6;s7;s8;s12;;s17;d3;d4;d5;d6;d7;d8;s1s18;s17s19;s3s26;s4s13;s5s14;s6s15;s7s16;s8s27;s18s19;s1;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;/rC:;.868,-.4979,0;.8674,-1.4979,0;5.5373,1.3643,0;-3.6654,4.9913,0;-1.236,7.3225,0;-2.8684,1.7149,0;2.3418,7.3237,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;3.2858,.5022,0;-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;6.2804,2.0335,0;-4.6494,4.8129,0;-1.8847,8.0835,0;-3.2058,.7736,0;2.6764,8.2661,0;1.9822,2.9156,0;1.7326,-2.9984,0;1.0237,6.2,0;.0011,-1.9974,0;5.7453,.3862,0;-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;4.5862,1.6733,0;-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;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;3.6574,.1676,0;-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;5.9458,2.4051,0;6.615,1.662,0;6.6519,2.3681,0;-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;1.7788,3.3724,0;2.4389,3.1189,0;2.2326,-2.9987,0;1.2326,-2.9981,0;1.7323,-3.4984,0;1.4949,6.0327,0;.5526,6.3673,0;

Duplicates ChEBI6514

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6514.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6514.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6514.sdf

Formula	C₂₇H₃₆O₁₅
MW	600.57
InChIKey	AEJMLRVPTZEQEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	0.95
logP	0.7032
PSA	185.49
MR	136.052
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-648.35803
PM7_Total_Energy_ev	-8233.40781
PM7_Electronic_Energy_ev	-84304.61575
PM7_Dipole_Debye	2.01158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.809
PM7_LUMO_Energy_ev	-0.104
PM7_COSMO_Area_square_ang	554.29
PM7_COSMO_Volue_cubic_ang	699.45
PM7_Electron_Affinity_ev	0.104
PM7_Ionization_Energy_ev	9.809
PM7_Energy_Gap_ev	9.705
PM7_Global_Hardness_ev	4.8525
PM7_Global_Softness_ev	0.20607934054611024
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-1.213125
PM7_Electrophilicity_ev	2.5313644770736734
OPENEYE_Name	methyl (1~{S},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-6-acetoxy-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-carboxylate
SMILES	C1=C(C2CC(C(C2C(O1)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C(=O)OC
Canonical_SMILES	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2C)OC(=O)C)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/C27H36O15/c1-11-19(37-13(3)29)8-17-18(25(33)34-7)9-36-26(21(11)17)42-27-24(40-16(6)32)23(39-15(5)31)22(38-14(4)30)20(41-27)10-35-12(2)28/h9,11,17,19-24,26-27H,8,10H2,1-7H3
InChI_3D	1S/C27H36O15/c1-11-19(37-13(3)29)8-17-18(25(33)34-7)9-36-26(21(11)17)42-27-24(40-16(6)32)23(39-15(5)31)22(38-14(4)30)20(41-27)10-35-12(2)28/h9,11,17,19-24,26-27H,8,10H2,1-7H3/t11-,17+,19-,20+,21+,22+,23-,24+,26-,27-/m0/s1
AuxInfo	1/0/N:25,24,20,22,21,23,26,9,1,27,12,8,4,6,5,7,10,2,13,17,11,15,14,16,3,18,19,33,29,31,30,32,28,36,41,34,37,39,38,40,35,42/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;;;s2s9;s10;s11;s9s12;;s14;s14;s15;s11;s16;s4;s5;s6;s7;s8;s12;;s17;d3;d4;d5;d6;d7;d8;s1s18;s17s19;s3s26;s4s13;s5s14;s6s15;s7s16;s8s27;s18s19;s1;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;/rC:;.868,-.4979,0;.8674,-1.4979,0;5.5373,1.3643,0;-3.6654,4.9913,0;-1.236,7.3225,0;-2.8684,1.7149,0;2.3418,7.3237,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;3.2858,.5022,0;-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;6.2804,2.0335,0;-4.6494,4.8129,0;-1.8847,8.0835,0;-3.2058,.7736,0;2.6764,8.2661,0;1.9822,2.9156,0;1.7326,-2.9984,0;1.0237,6.2,0;.0011,-1.9974,0;5.7453,.3862,0;-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;4.5862,1.6733,0;-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;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;3.6574,.1676,0;-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;5.9458,2.4051,0;6.615,1.662,0;6.6519,2.3681,0;-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;1.7788,3.3724,0;2.4389,3.1189,0;2.2326,-2.9987,0;1.2326,-2.9981,0;1.7323,-3.4984,0;1.4949,6.0327,0;.5526,6.3673,0;
Duplicates	ChEBI6514
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6514.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6514.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6514.sdf