CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32049 (10000)

Formula C₄₀H₅₀O₁₈

MW 818.82

InChIKey HEXWXHDQRMEJNB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 58

Number_Rings 7

Number_Bonds 114

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 18

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -0.36

logP 1.0746

PSA 277.66

MR 198.213

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -726.41379

PM7_Total_Energy_ev -10903.53404

PM7_Electronic_Energy_ev -130200.77724

PM7_Dipole_Debye 8.05089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 715.48

PM7_COSMO_Volue_cubic_ang 913.94

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 3.063829004467135

OPENEYE_Name (4~{S},4~{a}~{S},12~{a}~{S})-2-acetyl-12~{a}-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{R},5~{S},6~{R})-4-[(2~{S},4~{S},5~{R},6~{R})-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,8,10,11-tetrahydroxy-4-methoxy-4~{a},5-dihydro-4~{H}-tetracene-1,12-dione

SMILES c1c2cc(cc(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)OC5CC(C(C(O5)C)O)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)(C)O)C(=O)C)O)OC)O)O)O

Canonical_SMILES CO[C@@H]1C(=C(C(=O)C)C(=O)[C@@]2([C@H]1Cc1cc3cc(O)cc(c3c(c1C2=O)O)O)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)O)O)O

InChI 1/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3

InChI_3D 1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1

AuxInfo 1/0/N:35,36,37,38,39,40,1,2,16,3,17,18,19,15,27,28,29,4,7,8,21,9,22,23,30,31,32,12,5,6,24,25,10,13,20,26,14,11,34,33,43,47,48,51,52,49,50,53,42,41,54,55,44,45,46,56,57,58/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;d12;s12;s12;s7;;;;s13;s16s20;s17;s18;s22;s23;;s24;s25;s26;s17;s18;s19;s11s14s21;s19s26;s15;s27;s28;s29;s34;;d11;d14;d15;s27s30;s28s31;s29s32;s8;s9;s10;s13;s24;s25;s26;s34;s20s40;s23s30;s22s32;s31s33;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s47;s48;s49;s50;s51;s52;s53;s54;/rC:-5.6771,6.0718,0;-4.3462,7.1822,0;-2.7106,6.5752,0;-4.6878,6.2365,0;-4.0451,5.4632,0;-5.3792,4.3513,0;-6.0242,5.1258,0;-3.3543,7.3477,0;-3.0587,5.6371,0;-4.3916,4.5251,0;-5.7256,3.4105,0;-8.0468,2.1175,0;-8.6961,2.8891,0;-7.0551,2.2968,0;-8.3861,1.1768,0;-7.0157,4.9598,0;-.8675,.4975,0;-3.8209,1.3271,0;2.8925,-1.9127,0;-8.3539,3.8398,0;-7.3628,4.0112,0;;-2.8364,1.1515,0;.8675,.4975,0;-2.4907,.2131,0;4.2227,-3.0266,0;.8675,1.5027,0;-3.1361,-.5575,0;3.5774,-3.7972,0;-.8675,1.5027,0;-4.4663,.5564,0;2.2472,-2.6833,0;-6.7135,3.2397,0;3.877,-2.0882,0;-7.7411,.4126,0;1.2132,2.441,0;-3.4735,-1.4989,0;2.9869,-5.4446,0;5.5998,-1.7809,0;-8.3519,5.8398,0;-5.0856,2.6421,0;-6.4101,1.5326,0;-9.3704,1.0004,0;0,2.0104,0;-4.1271,-.3898,0;2.5863,-3.6295,0;-3.0064,8.2852,0;-2.4183,4.8691,0;-3.7507,3.7574,0;-9.6804,2.713,0;2.5912,.7997,0;-1.3632,-1.1252,0;5.3502,-4.3649,0;3.877,-.3382,0;-8.3529,4.8398,0;-1.852,1.3271,0;1.1236,-1.3417,0;-5.5899,1.898,0;-5.9961,6.4568,0;-4.6662,7.5664,0;-2.2178,6.6596,0;-7.0125,5.4598,0;-7.5077,5.0486,0;-1.0376,.0273,0;-1.36,.5838,0;-3.6495,1.7967,0;-4.254,1.577,0;3.064,-1.443,0;2.4595,-1.6627,0;-8.8464,3.926,0;-7.5342,3.5415,0;-.321,-.3833,0;-2.8364,1.6515,0;1.0376,.0273,0;-2.0585,.4644,0;4.655,-2.7753,0;1.3597,1.4149,0;-2.7023,-.8062,0;4.0111,-4.046,0;-1.0404,1.9719,0;-4.9,.3077,0;1.8134,-2.9321,0;-7.359,.7351,0;-8.1232,.0902,0;-7.4186,.0305,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-3.0028,-1.6676,0;-3.9442,-1.3302,0;-3.6422,-1.9696,0;3.4576,-5.6133,0;2.5163,-5.2759,0;2.8183,-5.9153,0;5.6876,-2.2731,0;5.512,-1.2887,0;6.0921,-1.6931,0;-7.8519,5.8393,0;-8.8519,5.8403,0;-8.3514,6.3398,0;-3.3253,8.6703,0;-1.9256,4.9544,0;-3.2581,3.843,0;-10.0028,3.0952,0;2.7627,1.2694,0;-1.5333,-1.5954,0;5.8425,-4.2771,0;4.31,-.0882,0;

Duplicates ChEBI32049

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32049.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32049.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32049.sdf

Formula	C₄₀H₅₀O₁₈
MW	818.82
InChIKey	HEXWXHDQRMEJNB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	58
Number_Rings	7
Number_Bonds	114
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	18
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-0.36
logP	1.0746
PSA	277.66
MR	198.213
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-726.41379
PM7_Total_Energy_ev	-10903.53404
PM7_Electronic_Energy_ev	-130200.77724
PM7_Dipole_Debye	8.05089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	715.48
PM7_COSMO_Volue_cubic_ang	913.94
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	3.063829004467135
OPENEYE_Name	(4~{S},4~{a}~{S},12~{a}~{S})-2-acetyl-12~{a}-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{R},5~{S},6~{R})-4-[(2~{S},4~{S},5~{R},6~{R})-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,8,10,11-tetrahydroxy-4-methoxy-4~{a},5-dihydro-4~{H}-tetracene-1,12-dione
SMILES	c1c2cc(cc(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)OC5CC(C(C(O5)C)O)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)(C)O)C(=O)C)O)OC)O)O)O
Canonical_SMILES	CO[C@@H]1C(=C(C(=O)C)C(=O)[C@@]2([C@H]1Cc1cc3cc(O)cc(c3c(c1C2=O)O)O)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)O)O)O
InChI	1/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3
InChI_3D	1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1
AuxInfo	1/0/N:35,36,37,38,39,40,1,2,16,3,17,18,19,15,27,28,29,4,7,8,21,9,22,23,30,31,32,12,5,6,24,25,10,13,20,26,14,11,34,33,43,47,48,51,52,49,50,53,42,41,54,55,44,45,46,56,57,58/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;d12;s12;s12;s7;;;;s13;s16s20;s17;s18;s22;s23;;s24;s25;s26;s17;s18;s19;s11s14s21;s19s26;s15;s27;s28;s29;s34;;d11;d14;d15;s27s30;s28s31;s29s32;s8;s9;s10;s13;s24;s25;s26;s34;s20s40;s23s30;s22s32;s31s33;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s47;s48;s49;s50;s51;s52;s53;s54;/rC:-5.6771,6.0718,0;-4.3462,7.1822,0;-2.7106,6.5752,0;-4.6878,6.2365,0;-4.0451,5.4632,0;-5.3792,4.3513,0;-6.0242,5.1258,0;-3.3543,7.3477,0;-3.0587,5.6371,0;-4.3916,4.5251,0;-5.7256,3.4105,0;-8.0468,2.1175,0;-8.6961,2.8891,0;-7.0551,2.2968,0;-8.3861,1.1768,0;-7.0157,4.9598,0;-.8675,.4975,0;-3.8209,1.3271,0;2.8925,-1.9127,0;-8.3539,3.8398,0;-7.3628,4.0112,0;;-2.8364,1.1515,0;.8675,.4975,0;-2.4907,.2131,0;4.2227,-3.0266,0;.8675,1.5027,0;-3.1361,-.5575,0;3.5774,-3.7972,0;-.8675,1.5027,0;-4.4663,.5564,0;2.2472,-2.6833,0;-6.7135,3.2397,0;3.877,-2.0882,0;-7.7411,.4126,0;1.2132,2.441,0;-3.4735,-1.4989,0;2.9869,-5.4446,0;5.5998,-1.7809,0;-8.3519,5.8398,0;-5.0856,2.6421,0;-6.4101,1.5326,0;-9.3704,1.0004,0;0,2.0104,0;-4.1271,-.3898,0;2.5863,-3.6295,0;-3.0064,8.2852,0;-2.4183,4.8691,0;-3.7507,3.7574,0;-9.6804,2.713,0;2.5912,.7997,0;-1.3632,-1.1252,0;5.3502,-4.3649,0;3.877,-.3382,0;-8.3529,4.8398,0;-1.852,1.3271,0;1.1236,-1.3417,0;-5.5899,1.898,0;-5.9961,6.4568,0;-4.6662,7.5664,0;-2.2178,6.6596,0;-7.0125,5.4598,0;-7.5077,5.0486,0;-1.0376,.0273,0;-1.36,.5838,0;-3.6495,1.7967,0;-4.254,1.577,0;3.064,-1.443,0;2.4595,-1.6627,0;-8.8464,3.926,0;-7.5342,3.5415,0;-.321,-.3833,0;-2.8364,1.6515,0;1.0376,.0273,0;-2.0585,.4644,0;4.655,-2.7753,0;1.3597,1.4149,0;-2.7023,-.8062,0;4.0111,-4.046,0;-1.0404,1.9719,0;-4.9,.3077,0;1.8134,-2.9321,0;-7.359,.7351,0;-8.1232,.0902,0;-7.4186,.0305,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-3.0028,-1.6676,0;-3.9442,-1.3302,0;-3.6422,-1.9696,0;3.4576,-5.6133,0;2.5163,-5.2759,0;2.8183,-5.9153,0;5.6876,-2.2731,0;5.512,-1.2887,0;6.0921,-1.6931,0;-7.8519,5.8393,0;-8.8519,5.8403,0;-8.3514,6.3398,0;-3.3253,8.6703,0;-1.9256,4.9544,0;-3.2581,3.843,0;-10.0028,3.0952,0;2.7627,1.2694,0;-1.5333,-1.5954,0;5.8425,-4.2771,0;4.31,-.0882,0;
Duplicates	ChEBI32049
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32049.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32049.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32049.sdf