CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32048 (9999)

Formula C₄₁H₅₂O₁₈

MW 832.85

InChIKey CPBYUTXQMSKGLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 59

Number_Rings 7

Number_Bonds 117

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 -0.41

logP 1.383

PSA 277.66

MR 203.179

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -732.45315

PM7_Total_Energy_ev -11053.52041

PM7_Electronic_Energy_ev -133690.25055

PM7_Dipole_Debye 8.85375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 732.07

PM7_COSMO_Volue_cubic_ang 935.99

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 7.736

PM7_Global_Hardness_ev 3.868

PM7_Global_Softness_ev 0.25853154084798347

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -0.967

PM7_Electrophilicity_ev 3.0118832730093072

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-9-methyl-4~{a},5-dihydro-4~{H}-tetracene-1,12-dione

SMILES c1c2cc(c(c(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)C)O

Canonical_SMILES CO[C@@H]1C(=C(C(=O)C)C(=O)[C@@]2([C@H]1Cc1cc3cc(O)c(c(c3c(c1C2=O)O)O)C)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/C41H52O18/c1-14-22(43)10-20-8-19-9-21-36(53-7)35(48)28(15(2)42)38(50)41(21,39(51)30(19)34(47)29(20)31(14)44)59-26-12-24(33(46)17(4)55-26)57-25-11-23(32(45)16(3)54-25)58-27-13-40(6,52)37(49)18(5)56-27/h8,10,16-18,21,23-27,32-33,36-37,43-49,52H,9,11-13H2,1-7H3

InChI_3D 1S/C41H52O18/c1-14-22(43)10-20-8-19-9-21-36(53-7)35(48)28(15(2)42)38(50)41(21,39(51)30(19)34(47)29(20)31(14)44)59-26-12-24(33(46)17(4)55-26)57-25-11-23(32(45)16(3)54-25)58-27-13-40(6,52)37(49)18(5)56-27/h8,10,16-18,21,23-27,32-33,36-37,43-49,52H,9,11-13H2,1-7H3/t16-,17-,18-,21+,23-,24-,25+,26+,27+,32+,33-,36+,37-,40+,41-/m1/s1

AuxInfo 1/0/N:35,36,37,38,39,40,41,1,16,2,17,18,19,7,15,27,28,29,6,3,21,8,22,23,30,31,32,12,4,5,10,24,25,9,13,20,26,14,11,34,33,44,48,50,52,53,49,51,54,43,42,55,56,45,46,47,57,58,59/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s3;;s1d5;;d2s7;d4s5;s4d7;s5;;d12;s12;s12;s6;;;;s13;s16s20;s17;s18;s22;s23;;s24;s25;s26;s17;s18;s19;s11s14s21;s19s26;s7;s15;s27;s28;s29;s34;;d11;d14;d15;s27s30;s28s31;s29s32;s8;s9;s10;s13;s24;s25;s26;s34;s20s41;s23s30;s22s32;s31s33;s1;s2;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;s41;s41;s41;s48;s49;s50;s51;s52;s53;s54;s55;/rC:-5.6771,6.0718,0;-4.3462,7.1822,0;-4.6878,6.2365,0;-4.0451,5.4632,0;-5.3792,4.3513,0;-6.0242,5.1258,0;-2.7106,6.5752,0;-3.3543,7.3477,0;-4.3916,4.5251,0;-3.0587,5.6371,0;-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;-1.7249,6.744,0;-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;-3.7507,3.7574,0;-2.4183,4.8691,0;-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;-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;-1.6405,6.2512,0;-1.8094,7.2369,0;-1.2321,6.8285,0;-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;-3.2581,3.843,0;-1.9256,4.9544,0;-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 ChEBI32048

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32048.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32048.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32048.sdf

Formula	C₄₁H₅₂O₁₈
MW	832.85
InChIKey	CPBYUTXQMSKGLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	59
Number_Rings	7
Number_Bonds	117
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	-0.41
logP	1.383
PSA	277.66
MR	203.179
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-732.45315
PM7_Total_Energy_ev	-11053.52041
PM7_Electronic_Energy_ev	-133690.25055
PM7_Dipole_Debye	8.85375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	732.07
PM7_COSMO_Volue_cubic_ang	935.99
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	7.736
PM7_Global_Hardness_ev	3.868
PM7_Global_Softness_ev	0.25853154084798347
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-0.967
PM7_Electrophilicity_ev	3.0118832730093072
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-9-methyl-4~{a},5-dihydro-4~{H}-tetracene-1,12-dione
SMILES	c1c2cc(c(c(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)C)O
Canonical_SMILES	CO[C@@H]1C(=C(C(=O)C)C(=O)[C@@]2([C@H]1Cc1cc3cc(O)c(c(c3c(c1C2=O)O)O)C)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/C41H52O18/c1-14-22(43)10-20-8-19-9-21-36(53-7)35(48)28(15(2)42)38(50)41(21,39(51)30(19)34(47)29(20)31(14)44)59-26-12-24(33(46)17(4)55-26)57-25-11-23(32(45)16(3)54-25)58-27-13-40(6,52)37(49)18(5)56-27/h8,10,16-18,21,23-27,32-33,36-37,43-49,52H,9,11-13H2,1-7H3
InChI_3D	1S/C41H52O18/c1-14-22(43)10-20-8-19-9-21-36(53-7)35(48)28(15(2)42)38(50)41(21,39(51)30(19)34(47)29(20)31(14)44)59-26-12-24(33(46)17(4)55-26)57-25-11-23(32(45)16(3)54-25)58-27-13-40(6,52)37(49)18(5)56-27/h8,10,16-18,21,23-27,32-33,36-37,43-49,52H,9,11-13H2,1-7H3/t16-,17-,18-,21+,23-,24-,25+,26+,27+,32+,33-,36+,37-,40+,41-/m1/s1
AuxInfo	1/0/N:35,36,37,38,39,40,41,1,16,2,17,18,19,7,15,27,28,29,6,3,21,8,22,23,30,31,32,12,4,5,10,24,25,9,13,20,26,14,11,34,33,44,48,50,52,53,49,51,54,43,42,55,56,45,46,47,57,58,59/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s3;;s1d5;;d2s7;d4s5;s4d7;s5;;d12;s12;s12;s6;;;;s13;s16s20;s17;s18;s22;s23;;s24;s25;s26;s17;s18;s19;s11s14s21;s19s26;s7;s15;s27;s28;s29;s34;;d11;d14;d15;s27s30;s28s31;s29s32;s8;s9;s10;s13;s24;s25;s26;s34;s20s41;s23s30;s22s32;s31s33;s1;s2;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;s41;s41;s41;s48;s49;s50;s51;s52;s53;s54;s55;/rC:-5.6771,6.0718,0;-4.3462,7.1822,0;-4.6878,6.2365,0;-4.0451,5.4632,0;-5.3792,4.3513,0;-6.0242,5.1258,0;-2.7106,6.5752,0;-3.3543,7.3477,0;-4.3916,4.5251,0;-3.0587,5.6371,0;-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;-1.7249,6.744,0;-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;-3.7507,3.7574,0;-2.4183,4.8691,0;-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;-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;-1.6405,6.2512,0;-1.8094,7.2369,0;-1.2321,6.8285,0;-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;-3.2581,3.843,0;-1.9256,4.9544,0;-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	ChEBI32048
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32048.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32048.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32048.sdf