CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100173_t0 (188)

Formula C₂₉H₂₆O₈

MW 502.52

InChIKey YAHJYDCHORWOAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.81

logP 3.8301

PSA 122.52

MR 136.322

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.61448

PM7_Total_Energy_ev -6272.64935

PM7_Electronic_Energy_ev -59802.99356

PM7_Dipole_Debye 2.93923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -1.522

PM7_COSMO_Area_square_ang 471.55

PM7_COSMO_Volue_cubic_ang 566.92

PM7_Electron_Affinity_ev 1.522

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 7.217

PM7_Global_Hardness_ev 3.6085

PM7_Global_Softness_ev 0.2771234585007621

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -0.902125

PM7_Electrophilicity_ev 3.64722602882084

OPENEYE_Name (1~{S},3~{R},4~{a}~{R},12~{a}~{S})-3-ethynyl-3,6,11-trihydroxy-1-(3,4,5-trimethoxyphenyl)-2,4,4~{a},12~{a}-tetrahydro-1~{H}-tetracene-5,12-dione

SMILES C#CC1(CC(C2C(=O)c3c(c(c4ccccc4c3O)O)C(=O)C2C1)c5cc(c(c(c5)OC)OC)OC)O

Canonical_SMILES COc1c(OC)cc(cc1OC)[C@H]1C[C@](O)(C#C)C[C@@H]2[C@H]1C(=O)c1c(C2=O)c(O)c2c(c1O)cccc2

InChI 1/C29H26O8/c1-5-29(34)12-17(14-10-19(35-2)28(37-4)20(11-14)36-3)21-18(13-29)26(32)22-23(27(21)33)25(31)16-9-7-6-8-15(16)24(22)30/h1,6-11,17-18,21,30-31,34H,12-13H2,2-4H3

InChI_3D 1S/C29H26O8/c1-5-29(34)12-17(14-10-19(35-2)28(37-4)20(11-14)36-3)21-18(13-29)26(32)22-23(27(21)33)25(31)16-9-7-6-8-15(16)24(22)30/h1,6-11,17-18,21,30-31,34H,12-13H2,2-4H3/t17-,18-,21+,29-/m1/s1

AuxInfo 1/0/N:1,27,28,29,2,3,4,5,6,7,8,21,22,13,9,10,23,24,14,15,25,11,12,16,17,19,20,18,26,32,33,30,31,34,35,36,37/E:(2,3)(10,11)(19,20)(35,36)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;;;d5;d6s9;;s11;d7s8;s7;d8;s9d11;s10d12;d14s15;s11;s12;;;s13s21;s19s22;s20s23s24;s2s21s22;;;;d19;d20;s16;s17;s26;s14s27;s15s28;s18s29;s1;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s33;s34;/rC:7.9147,3.578,0;7.5668,2.6405,0;0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;7.6996,-1.1063,0;6.363,-2.2125,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0002,0;6.7141,-1.2761,0;8.3405,-1.8807,0;7.0038,-2.9868,0;2.6012,1.5123,0;2.6038,-.4989,0;7.9959,-2.8249,0;4.3415,1.5149,0;4.3422,-.5012,0;6.9531,-.0086,0;6.0865,1.5111,0;6.0765,-.5057,0;5.2154,1.0084,0;5.2104,0,0;6.958,.9998,0;9.6716,-.7724,0;7.288,-4.6954,0;9.6194,-3.4283,0;4.3398,2.5149,0;4.3423,-1.5012,0;2.5985,2.5123,0;2.6029,-1.4989,0;8.6797,.6863,0;9.3259,-1.7108,0;6.6527,-3.9232,0;8.6334,-3.5953,0;8.0887,4.0468,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;7.8731,-.6373,0;5.8699,-2.2952,0;7.446,.0754,0;7.1209,-.4796,0;5.766,1.8949,0;6.4097,1.8926,0;5.7529,-.8868,0;5.6478,.7573,0;4.778,.2511,0;9.2024,-.5996,0;10.1407,-.9452,0;9.8444,-.3032,0;7.6741,-4.3778,0;6.9019,-5.0131,0;7.6056,-5.0816,0;9.7029,-3.9213,0;9.5359,-2.9353,0;10.1124,-3.3448,0;2.1648,2.7611,0;3.0357,-1.7493,0;9.0032,1.0676,0;

Duplicates CHEMBL100173_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100173_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100173_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100173_t0.sdf

Formula	C₂₉H₂₆O₈
MW	502.52
InChIKey	YAHJYDCHORWOAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.81
logP	3.8301
PSA	122.52
MR	136.322
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.61448
PM7_Total_Energy_ev	-6272.64935
PM7_Electronic_Energy_ev	-59802.99356
PM7_Dipole_Debye	2.93923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-1.522
PM7_COSMO_Area_square_ang	471.55
PM7_COSMO_Volue_cubic_ang	566.92
PM7_Electron_Affinity_ev	1.522
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	7.217
PM7_Global_Hardness_ev	3.6085
PM7_Global_Softness_ev	0.2771234585007621
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-0.902125
PM7_Electrophilicity_ev	3.64722602882084
OPENEYE_Name	(1~{S},3~{R},4~{a}~{R},12~{a}~{S})-3-ethynyl-3,6,11-trihydroxy-1-(3,4,5-trimethoxyphenyl)-2,4,4~{a},12~{a}-tetrahydro-1~{H}-tetracene-5,12-dione
SMILES	C#CC1(CC(C2C(=O)c3c(c(c4ccccc4c3O)O)C(=O)C2C1)c5cc(c(c(c5)OC)OC)OC)O
Canonical_SMILES	COc1c(OC)cc(cc1OC)[C@H]1C[C@](O)(C#C)C[C@@H]2[C@H]1C(=O)c1c(C2=O)c(O)c2c(c1O)cccc2
InChI	1/C29H26O8/c1-5-29(34)12-17(14-10-19(35-2)28(37-4)20(11-14)36-3)21-18(13-29)26(32)22-23(27(21)33)25(31)16-9-7-6-8-15(16)24(22)30/h1,6-11,17-18,21,30-31,34H,12-13H2,2-4H3
InChI_3D	1S/C29H26O8/c1-5-29(34)12-17(14-10-19(35-2)28(37-4)20(11-14)36-3)21-18(13-29)26(32)22-23(27(21)33)25(31)16-9-7-6-8-15(16)24(22)30/h1,6-11,17-18,21,30-31,34H,12-13H2,2-4H3/t17-,18-,21+,29-/m1/s1
AuxInfo	1/0/N:1,27,28,29,2,3,4,5,6,7,8,21,22,13,9,10,23,24,14,15,25,11,12,16,17,19,20,18,26,32,33,30,31,34,35,36,37/E:(2,3)(10,11)(19,20)(35,36)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;;;d5;d6s9;;s11;d7s8;s7;d8;s9d11;s10d12;d14s15;s11;s12;;;s13s21;s19s22;s20s23s24;s2s21s22;;;;d19;d20;s16;s17;s26;s14s27;s15s28;s18s29;s1;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s33;s34;/rC:7.9147,3.578,0;7.5668,2.6405,0;0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;7.6996,-1.1063,0;6.363,-2.2125,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0002,0;6.7141,-1.2761,0;8.3405,-1.8807,0;7.0038,-2.9868,0;2.6012,1.5123,0;2.6038,-.4989,0;7.9959,-2.8249,0;4.3415,1.5149,0;4.3422,-.5012,0;6.9531,-.0086,0;6.0865,1.5111,0;6.0765,-.5057,0;5.2154,1.0084,0;5.2104,0,0;6.958,.9998,0;9.6716,-.7724,0;7.288,-4.6954,0;9.6194,-3.4283,0;4.3398,2.5149,0;4.3423,-1.5012,0;2.5985,2.5123,0;2.6029,-1.4989,0;8.6797,.6863,0;9.3259,-1.7108,0;6.6527,-3.9232,0;8.6334,-3.5953,0;8.0887,4.0468,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;7.8731,-.6373,0;5.8699,-2.2952,0;7.446,.0754,0;7.1209,-.4796,0;5.766,1.8949,0;6.4097,1.8926,0;5.7529,-.8868,0;5.6478,.7573,0;4.778,.2511,0;9.2024,-.5996,0;10.1407,-.9452,0;9.8444,-.3032,0;7.6741,-4.3778,0;6.9019,-5.0131,0;7.6056,-5.0816,0;9.7029,-3.9213,0;9.5359,-2.9353,0;10.1124,-3.3448,0;2.1648,2.7611,0;3.0357,-1.7493,0;9.0032,1.0676,0;
Duplicates	CHEMBL100173_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100173_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100173_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100173_t0.sdf