CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108534_s0_p0_t0 (9133)

Formula C₂₄H₂₇N₃O₉

MW 501.49

InChIKey KYERXVFRGIYZNR-SWUIVHNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -2.73

logP 0.3841

PSA 210.72

MR 124.648

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.18911

PM7_Total_Energy_ev -6529.34529

PM7_Electronic_Energy_ev -61279.20189

PM7_Dipole_Debye 3.23677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 440.67

PM7_COSMO_Volue_cubic_ang 541.85

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 3.459623360984747

OPENEYE_Name (4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-9-acetamido-4-(dimethylamino)-1,5,10,12,12~{a}-pentahydroxy-6-methyl-3,11-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide

SMILES c1cc(c(c2c1C(C3C(=C(C4(C(=C(C(=O)C(C4C3O)N(C)C)C(=O)N)O)O)O)C2=O)C)O)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@@]3([C@@H]([C@H]([C@@H]1[C@H]2C)O)[C@H](N(C)C)C(=O)C(=C3O)C(=O)N)O

InChI 1/C24H27N3O9/c1-7-9-5-6-10(26-8(2)28)17(29)12(9)18(30)13-11(7)19(31)15-16(27(3)4)20(32)14(23(25)35)22(34)24(15,36)21(13)33/h5-7,11,15-16,19,29,31,33-34,36H,1-4H3,(H2,25,35)(H,26,28)/f/h26H,25H2

InChI_3D 1S/C24H27N3O9/c1-7-9-5-6-10(26-8(2)28)17(29)12(9)18(30)13-11(7)19(31)15-16(27(3)4)20(32)14(23(25)35)22(34)24(15,36)21(13)33/h5-7,11,15-16,19,29,31,33-34,36H,1-4H3,(H2,25,35)(H,26,28)/t7-,11+,15+,16-,19-,24+/m0/s1

AuxInfo 1/1/N:22,21,23,24,1,2,15,14,4,5,16,3,9,8,18,17,6,7,19,12,11,10,13,20,25,26,27,31,32,28,35,29,34,33,30,36/E:(3,4)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;s4;s9s15;s12;s17;s16s18;s10s11s18;s14;s15;;;s13;s5s14;s17s23s24;d7;d12;d13;d14;s6;s10;s11;s19;s20;s1;s2;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s32;s33;s34;s35;s36;/rC:.8679,1.5134,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.0765,-.5057,0;4.3422,-.5012,0;6.958,.9998,0;7.816,-.514,0;-.8639,-1.5012,0;2.6012,1.5123,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;4.3415,1.5149,0;5.2104,0,0;-1.7292,-2.0025,0;1.9555,2.2759,0;6.8801,3.7877,0;8.2017,2.6681,0;7.8097,-1.514,0;-.8653,-.5012,0;7.2177,2.8464,0;2.6029,-1.4989,0;7.827,1.4947,0;8.6851,-.0195,0;.0028,-2,0;.8676,-1.4978,0;6.0702,-1.5057,0;4.3423,-1.5012,0;3.2128,2.8522,0;4.3456,.5022,0;.8679,2.0134,0;-.4337,1.2543,0;2.922,1.8958,0;3.0404,.7579,0;5.766,1.8949,0;5.6478,.7573,0;4.6627,1.8981,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;1.5737,1.953,0;2.3373,2.5987,0;1.6326,2.6577,0;6.4095,3.6189,0;7.3508,3.9564,0;6.7113,4.2583,0;8.1125,2.1761,0;8.2908,3.1601,0;8.6937,2.5789,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-1.2987,-.2518,0;1.3005,-1.7479,0;5.6356,-1.7529,0;3.9094,-1.7513,0;3.3825,3.3226,0;3.912,.2533,0;

Duplicates CHEMBL108534_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108534_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108534_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108534_s0_p0_t0.sdf

Formula	C₂₄H₂₇N₃O₉
MW	501.49
InChIKey	KYERXVFRGIYZNR-SWUIVHNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-2.73
logP	0.3841
PSA	210.72
MR	124.648
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.18911
PM7_Total_Energy_ev	-6529.34529
PM7_Electronic_Energy_ev	-61279.20189
PM7_Dipole_Debye	3.23677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	440.67
PM7_COSMO_Volue_cubic_ang	541.85
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	3.459623360984747
OPENEYE_Name	(4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-9-acetamido-4-(dimethylamino)-1,5,10,12,12~{a}-pentahydroxy-6-methyl-3,11-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide
SMILES	c1cc(c(c2c1C(C3C(=C(C4(C(=C(C(=O)C(C4C3O)N(C)C)C(=O)N)O)O)O)C2=O)C)O)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@@]3([C@@H]([C@H]([C@@H]1[C@H]2C)O)[C@H](N(C)C)C(=O)C(=C3O)C(=O)N)O
InChI	1/C24H27N3O9/c1-7-9-5-6-10(26-8(2)28)17(29)12(9)18(30)13-11(7)19(31)15-16(27(3)4)20(32)14(23(25)35)22(34)24(15,36)21(13)33/h5-7,11,15-16,19,29,31,33-34,36H,1-4H3,(H2,25,35)(H,26,28)/f/h26H,25H2
InChI_3D	1S/C24H27N3O9/c1-7-9-5-6-10(26-8(2)28)17(29)12(9)18(30)13-11(7)19(31)15-16(27(3)4)20(32)14(23(25)35)22(34)24(15,36)21(13)33/h5-7,11,15-16,19,29,31,33-34,36H,1-4H3,(H2,25,35)(H,26,28)/t7-,11+,15+,16-,19-,24+/m0/s1
AuxInfo	1/1/N:22,21,23,24,1,2,15,14,4,5,16,3,9,8,18,17,6,7,19,12,11,10,13,20,25,26,27,31,32,28,35,29,34,33,30,36/E:(3,4)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;s4;s9s15;s12;s17;s16s18;s10s11s18;s14;s15;;;s13;s5s14;s17s23s24;d7;d12;d13;d14;s6;s10;s11;s19;s20;s1;s2;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s32;s33;s34;s35;s36;/rC:.8679,1.5134,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.0765,-.5057,0;4.3422,-.5012,0;6.958,.9998,0;7.816,-.514,0;-.8639,-1.5012,0;2.6012,1.5123,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;4.3415,1.5149,0;5.2104,0,0;-1.7292,-2.0025,0;1.9555,2.2759,0;6.8801,3.7877,0;8.2017,2.6681,0;7.8097,-1.514,0;-.8653,-.5012,0;7.2177,2.8464,0;2.6029,-1.4989,0;7.827,1.4947,0;8.6851,-.0195,0;.0028,-2,0;.8676,-1.4978,0;6.0702,-1.5057,0;4.3423,-1.5012,0;3.2128,2.8522,0;4.3456,.5022,0;.8679,2.0134,0;-.4337,1.2543,0;2.922,1.8958,0;3.0404,.7579,0;5.766,1.8949,0;5.6478,.7573,0;4.6627,1.8981,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;1.5737,1.953,0;2.3373,2.5987,0;1.6326,2.6577,0;6.4095,3.6189,0;7.3508,3.9564,0;6.7113,4.2583,0;8.1125,2.1761,0;8.2908,3.1601,0;8.6937,2.5789,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-1.2987,-.2518,0;1.3005,-1.7479,0;5.6356,-1.7529,0;3.9094,-1.7513,0;3.3825,3.3226,0;3.912,.2533,0;
Duplicates	CHEMBL108534_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108534_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108534_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108534_s0_p0_t0.sdf