CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107836_s0_p0_t0 (8384)

Formula C₂₉H₃₈N₄O₉

MW 586.64

InChIKey JCENMFMOLVWKDA-ZLQKCEQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.47

logP 1.3892

PSA 222.75

MR 151.485

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.69261

PM7_Total_Energy_ev -7478.12878

PM7_Electronic_Energy_ev -76411.16887

PM7_Dipole_Debye 3.99863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 537.45

PM7_COSMO_Volue_cubic_ang 664.92

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 3.4060672492914024

OPENEYE_Name (4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-4-(dimethylamino)-1,5,10,12,12~{a}-pentahydroxy-6-methyl-9-[[(2~{S})-4-methyl-2-(methylamino)pentanoyl]amino]-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(CC(C)C)NC

Canonical_SMILES CN[C@H](C(=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)CC(C)C

InChI 1/C29H38N4O9/c1-10(2)9-14(31-4)28(41)32-13-8-7-12-11(3)15-17(22(35)16(12)21(13)34)25(38)29(42)19(23(15)36)20(33(5)6)24(37)18(26(29)39)27(30)40/h7-8,10-11,14-15,19-20,23,31,34,36,38-39,42H,9H2,1-6H3,(H2,30,40)(H,32,41)/f/h32H,30H2

InChI_3D 1S/C29H38N4O9/c1-10(2)9-14(31-4)28(41)32-13-8-7-12-11(3)15-17(22(35)16(12)21(13)34)25(38)29(42)19(23(15)36)20(33(5)6)24(37)18(26(29)39)27(30)40/h7-8,10-11,14-15,19-20,23,31,34,36,38-39,42H,9H2,1-6H3,(H2,30,40)(H,32,41)/t11-,14-,15+,19+,20-,23-,29+/m0/s1

AuxInfo 1/1/N:22,23,21,24,25,26,1,2,27,29,15,4,5,28,16,3,9,8,18,17,6,7,19,12,11,10,13,14,20,30,32,31,33,38,34,41,35,40,39,36,37,42/E:(1,2)(5,6)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;s4;s9s15;s12;s17;s16s18;s10s11s18;s15;;;;;;;s14s27;s22s23s27;s13;s5s14;s24s28;s17s25s26;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;s25;s26;s26;s26;s27;s27;s28;s29;s30;s30;s31;s32;s38;s39;s40;s41;s42;/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;1.9555,2.2759,0;-3.597,-.7731,0;-3.2329,.5935,0;-2.5931,-3.5037,0;6.8801,3.7877,0;8.2017,2.6681,0;-2.2304,-1.1371,0;-1.7292,-2.0025,0;-2.7317,-.2718,0;7.8097,-1.514,0;-.8653,-.5012,0;-2.5945,-2.5037,0;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;1.5737,1.953,0;2.3373,2.5987,0;1.6326,2.6577,0;-3.3464,-1.2057,0;-3.8476,-.3404,0;-4.0296,-1.0237,0;-3.6656,.3429,0;-2.8002,.8441,0;-3.4835,1.0261,0;-2.0931,-3.503,0;-3.0931,-3.5044,0;-2.5924,-4.0037,0;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;-2.6631,-1.3878,0;-1.7978,-.8865,0;-1.4786,-2.4351,0;-2.299,-.0212,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-1.2987,-.2518,0;-3.0279,-2.2543,0;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 CHEMBL107836_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107836_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107836_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107836_s0_p0_t0.sdf

Formula	C₂₉H₃₈N₄O₉
MW	586.64
InChIKey	JCENMFMOLVWKDA-ZLQKCEQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.47
logP	1.3892
PSA	222.75
MR	151.485
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.69261
PM7_Total_Energy_ev	-7478.12878
PM7_Electronic_Energy_ev	-76411.16887
PM7_Dipole_Debye	3.99863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	537.45
PM7_COSMO_Volue_cubic_ang	664.92
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	3.4060672492914024
OPENEYE_Name	(4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-4-(dimethylamino)-1,5,10,12,12~{a}-pentahydroxy-6-methyl-9-[[(2~{S})-4-methyl-2-(methylamino)pentanoyl]amino]-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(CC(C)C)NC
Canonical_SMILES	CN[C@H](C(=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)CC(C)C
InChI	1/C29H38N4O9/c1-10(2)9-14(31-4)28(41)32-13-8-7-12-11(3)15-17(22(35)16(12)21(13)34)25(38)29(42)19(23(15)36)20(33(5)6)24(37)18(26(29)39)27(30)40/h7-8,10-11,14-15,19-20,23,31,34,36,38-39,42H,9H2,1-6H3,(H2,30,40)(H,32,41)/f/h32H,30H2
InChI_3D	1S/C29H38N4O9/c1-10(2)9-14(31-4)28(41)32-13-8-7-12-11(3)15-17(22(35)16(12)21(13)34)25(38)29(42)19(23(15)36)20(33(5)6)24(37)18(26(29)39)27(30)40/h7-8,10-11,14-15,19-20,23,31,34,36,38-39,42H,9H2,1-6H3,(H2,30,40)(H,32,41)/t11-,14-,15+,19+,20-,23-,29+/m0/s1
AuxInfo	1/1/N:22,23,21,24,25,26,1,2,27,29,15,4,5,28,16,3,9,8,18,17,6,7,19,12,11,10,13,14,20,30,32,31,33,38,34,41,35,40,39,36,37,42/E:(1,2)(5,6)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;s4;s9s15;s12;s17;s16s18;s10s11s18;s15;;;;;;;s14s27;s22s23s27;s13;s5s14;s24s28;s17s25s26;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;s25;s26;s26;s26;s27;s27;s28;s29;s30;s30;s31;s32;s38;s39;s40;s41;s42;/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;1.9555,2.2759,0;-3.597,-.7731,0;-3.2329,.5935,0;-2.5931,-3.5037,0;6.8801,3.7877,0;8.2017,2.6681,0;-2.2304,-1.1371,0;-1.7292,-2.0025,0;-2.7317,-.2718,0;7.8097,-1.514,0;-.8653,-.5012,0;-2.5945,-2.5037,0;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;1.5737,1.953,0;2.3373,2.5987,0;1.6326,2.6577,0;-3.3464,-1.2057,0;-3.8476,-.3404,0;-4.0296,-1.0237,0;-3.6656,.3429,0;-2.8002,.8441,0;-3.4835,1.0261,0;-2.0931,-3.503,0;-3.0931,-3.5044,0;-2.5924,-4.0037,0;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;-2.6631,-1.3878,0;-1.7978,-.8865,0;-1.4786,-2.4351,0;-2.299,-.0212,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-1.2987,-.2518,0;-3.0279,-2.2543,0;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	CHEMBL107836_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107836_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107836_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107836_s0_p0_t0.sdf