CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29807 (8809)

Formula C₄₂H₅₉O₁₆

MW 819.92

InChIKey LPLVUJXQOOQHMX-AZPUWBCRNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 120

Number_Heavy_Atoms 58

Number_Rings 7

Number_Bonds 126

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 19

ONatoms 16

HB_Donor 8

HB_Acceptor 12

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 4.64

logP 2.2456

PSA 267.04

MR 202.84

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -758.69371

PM7_Total_Energy_ev -10683.82648

PM7_Electronic_Energy_ev -132667.36594

PM7_Dipole_Debye 27.29697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.614

PM7_LUMO_Energy_ev 5.005

PM7_COSMO_Area_square_ang 684.72

PM7_COSMO_Volue_cubic_ang 953.18

PM7_Electron_Affinity_ev -5.005

PM7_Ionization_Energy_ev 2.614

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev 1.1955

PM7_Electronigativity_ev -1.1955

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 0.18758633022706392

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{R},4~{S},5~{S},6~{S})-2-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-11-carboxylato-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxo-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1=O)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)[O-])O)O)OC7C(C(C(C(O7)C(=O)[O-])O)O)O)C)C)C)C)(C(=O)[O-])C

Canonical_SMILES O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C

InChI 1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/fC42H59O16/q-3

InChI_3D 1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1

AuxInfo 1/1/N:41,42,38,37,39,36,40,7,8,12,11,14,10,13,9,1,15,2,16,3,20,21,24,22,23,25,26,18,19,27,17,4,5,28,29,6,35,32,31,33,30,34,46,54,52,53,55,56,43,47,44,48,45,49,57,50,51,58/E:(1,2)(49,50)(51,52)(53,54)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-O-OOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;s7;s8;s9;s10;;s2s15;s3;s4;s5;s7;s8;s18;s19;s22;s23;s24;s25;s26;s27;s2s9;s6s10s15;s13s14s16;s12s17s20;s11s17s30;s20s21;s30;s31;s32;s33;s34;s35;s35;s4;s5;s6;d3;d4;d5;d6;s18s28;s19s29;s22;s23;s24;s25;s26;s21s29;s27s28;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s52;s53;s54;s55;s56;/rC:8.3262,1.3941,0;8.6674,.4434,0;7.3311,1.5763,0;-1.2132,2.441,0;3.9001,6.018,0;11.3238,2.6251,0;5.3701,-.752,0;4.3579,2.101,0;8.3609,-1.3032,0;11.6868,-.0857,0;6.3685,-.9283,0;5.3425,1.9186,0;9.3696,-1.4784,0;11.0333,-.8721,0;10.3263,1.0493,0;9.6706,.2671,0;6.6712,.7992,0;-.8675,1.5027,0;3.2999,4.3742,0;5.0296,.2087,0;3.7029,1.3333,0;-.8675,.4975,0;2.4309,4.8794,0;;1.5648,4.3794,0;.8675,.4975,0;1.5589,3.3794,0;.8675,1.5027,0;2.428,2.8742,0;8.0137,-.3337,0;11.3305,.8751,0;10.0245,-.694,0;5.6784,.9766,0;7.019,-.1533,0;4.0426,.3874,0;7.6745,.607,0;13.0524,1.1875,0;10.6659,.0731,0;4.6944,1.1551,0;6.0341,.0199,0;3.057,.2181,0;4.0347,-1.3626,0;-2.1987,2.6108,0;3.2581,6.7847,0;12.1879,3.1284,0;6.9949,2.5181,0;-.5734,3.2096,0;4.8851,6.1907,0;10.4558,3.1217,0;0,2.0104,0;3.3029,3.369,0;-1.4629,-1.1481,0;1.3074,6.2211,0;1.1236,-1.3417,0;.5793,4.2096,0;1.8525,.6702,0;3.0654,2.1037,0;1.2132,2.441,0;8.6497,1.7753,0;4.8772,-.8361,0;5.3687,-1.252,0;4.5329,2.5693,0;3.927,2.3545,0;7.8683,-1.3888,0;8.3609,-1.8032,0;12.0102,-.467,0;12.1184,.1668,0;6.1974,-1.3981,0;6.8014,-1.1783,0;5.8355,2.0019,0;5.3464,2.4186,0;9.1998,-1.9487,0;9.8032,-1.7273,0;10.863,-1.3422,0;11.4671,-1.1208,0;10.4964,1.5195,0;9.893,1.2988,0;9.3501,-.1166,0;6.5021,1.2698,0;-1.3597,1.4149,0;3.7924,4.2878,0;4.8604,.6792,0;3.2685,1.0857,0;-1.36,.5838,0;2.753,5.2617,0;-.321,-.3833,0;1.3947,4.8496,0;1.0376,.0273,0;1.067,3.4686,0;1.3597,1.4149,0;2.1047,2.4928,0;8.1449,.7766,0;7.2042,.4375,0;7.505,1.0774,0;13.1417,.6956,0;12.9631,1.6795,0;13.5444,1.2768,0;11.0495,-.2476,0;10.2823,.3939,0;10.9866,.4567,0;4.6052,.6632,0;4.7837,1.6471,0;4.2024,1.2444,0;5.9475,-.4725,0;6.1207,.5124,0;5.5417,.1065,0;2.9724,.7108,0;3.1417,-.2747,0;2.5643,.1334,0;3.5347,-1.3604,0;4.5347,-1.3649,0;4.0325,-1.8626,0;-1.9551,-1.2359,0;1.4789,6.6908,0;.9521,-1.8113,0;.2594,4.5939,0;2.0239,1.1399,0;

Duplicates ChEBI29807

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29807.sdf

Formula	C₄₂H₅₉O₁₆
MW	819.92
InChIKey	LPLVUJXQOOQHMX-AZPUWBCRNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	120
Number_Heavy_Atoms	58
Number_Rings	7
Number_Bonds	126
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	19
ONatoms	16
HB_Donor	8
HB_Acceptor	12
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	4.64
logP	2.2456
PSA	267.04
MR	202.84
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-758.69371
PM7_Total_Energy_ev	-10683.82648
PM7_Electronic_Energy_ev	-132667.36594
PM7_Dipole_Debye	27.29697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.614
PM7_LUMO_Energy_ev	5.005
PM7_COSMO_Area_square_ang	684.72
PM7_COSMO_Volue_cubic_ang	953.18
PM7_Electron_Affinity_ev	-5.005
PM7_Ionization_Energy_ev	2.614
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	1.1955
PM7_Electronigativity_ev	-1.1955
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	0.18758633022706392
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{R},4~{S},5~{S},6~{S})-2-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-11-carboxylato-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxo-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1=O)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)[O-])O)O)OC7C(C(C(C(O7)C(=O)[O-])O)O)O)C)C)C)C)(C(=O)[O-])C
Canonical_SMILES	O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C
InChI	1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/fC42H59O16/q-3
InChI_3D	1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
AuxInfo	1/1/N:41,42,38,37,39,36,40,7,8,12,11,14,10,13,9,1,15,2,16,3,20,21,24,22,23,25,26,18,19,27,17,4,5,28,29,6,35,32,31,33,30,34,46,54,52,53,55,56,43,47,44,48,45,49,57,50,51,58/E:(1,2)(49,50)(51,52)(53,54)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-O-OOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;s7;s8;s9;s10;;s2s15;s3;s4;s5;s7;s8;s18;s19;s22;s23;s24;s25;s26;s27;s2s9;s6s10s15;s13s14s16;s12s17s20;s11s17s30;s20s21;s30;s31;s32;s33;s34;s35;s35;s4;s5;s6;d3;d4;d5;d6;s18s28;s19s29;s22;s23;s24;s25;s26;s21s29;s27s28;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s52;s53;s54;s55;s56;/rC:8.3262,1.3941,0;8.6674,.4434,0;7.3311,1.5763,0;-1.2132,2.441,0;3.9001,6.018,0;11.3238,2.6251,0;5.3701,-.752,0;4.3579,2.101,0;8.3609,-1.3032,0;11.6868,-.0857,0;6.3685,-.9283,0;5.3425,1.9186,0;9.3696,-1.4784,0;11.0333,-.8721,0;10.3263,1.0493,0;9.6706,.2671,0;6.6712,.7992,0;-.8675,1.5027,0;3.2999,4.3742,0;5.0296,.2087,0;3.7029,1.3333,0;-.8675,.4975,0;2.4309,4.8794,0;;1.5648,4.3794,0;.8675,.4975,0;1.5589,3.3794,0;.8675,1.5027,0;2.428,2.8742,0;8.0137,-.3337,0;11.3305,.8751,0;10.0245,-.694,0;5.6784,.9766,0;7.019,-.1533,0;4.0426,.3874,0;7.6745,.607,0;13.0524,1.1875,0;10.6659,.0731,0;4.6944,1.1551,0;6.0341,.0199,0;3.057,.2181,0;4.0347,-1.3626,0;-2.1987,2.6108,0;3.2581,6.7847,0;12.1879,3.1284,0;6.9949,2.5181,0;-.5734,3.2096,0;4.8851,6.1907,0;10.4558,3.1217,0;0,2.0104,0;3.3029,3.369,0;-1.4629,-1.1481,0;1.3074,6.2211,0;1.1236,-1.3417,0;.5793,4.2096,0;1.8525,.6702,0;3.0654,2.1037,0;1.2132,2.441,0;8.6497,1.7753,0;4.8772,-.8361,0;5.3687,-1.252,0;4.5329,2.5693,0;3.927,2.3545,0;7.8683,-1.3888,0;8.3609,-1.8032,0;12.0102,-.467,0;12.1184,.1668,0;6.1974,-1.3981,0;6.8014,-1.1783,0;5.8355,2.0019,0;5.3464,2.4186,0;9.1998,-1.9487,0;9.8032,-1.7273,0;10.863,-1.3422,0;11.4671,-1.1208,0;10.4964,1.5195,0;9.893,1.2988,0;9.3501,-.1166,0;6.5021,1.2698,0;-1.3597,1.4149,0;3.7924,4.2878,0;4.8604,.6792,0;3.2685,1.0857,0;-1.36,.5838,0;2.753,5.2617,0;-.321,-.3833,0;1.3947,4.8496,0;1.0376,.0273,0;1.067,3.4686,0;1.3597,1.4149,0;2.1047,2.4928,0;8.1449,.7766,0;7.2042,.4375,0;7.505,1.0774,0;13.1417,.6956,0;12.9631,1.6795,0;13.5444,1.2768,0;11.0495,-.2476,0;10.2823,.3939,0;10.9866,.4567,0;4.6052,.6632,0;4.7837,1.6471,0;4.2024,1.2444,0;5.9475,-.4725,0;6.1207,.5124,0;5.5417,.1065,0;2.9724,.7108,0;3.1417,-.2747,0;2.5643,.1334,0;3.5347,-1.3604,0;4.5347,-1.3649,0;4.0325,-1.8626,0;-1.9551,-1.2359,0;1.4789,6.6908,0;.9521,-1.8113,0;.2594,4.5939,0;2.0239,1.1399,0;
Duplicates	ChEBI29807
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29807.sdf