CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108371_s0_p0_t0 (8944)

Formula C₃₃H₃₈N₄O₉

MW 634.68

InChIKey KKHQKUMQXCGIGX-DRSGBLCJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.95

logP 1.5371

PSA 213.96

MR 166.452

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.40245

PM7_Total_Energy_ev -7968.59655

PM7_Electronic_Energy_ev -85485.34535

PM7_Dipole_Debye 3.75776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 564.52

PM7_COSMO_Volue_cubic_ang 729.87

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -4.982

PM7_Electronigativity_ev 4.982

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 3.3595457498646453

OPENEYE_Name (4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-4-(dimethylamino)-9-[[(2~{S})-2-(dimethylamino)-3-phenyl-propanoyl]amino]-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 c1ccc(cc1)CC(C(=O)Nc2ccc3c(c2O)C(=O)C4=C(C5(C(=C(C(=O)C(C5C(C4C3C)O)N(C)C)C(=O)N)O)O)O)N(C)C

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)Cc1ccccc1)C

InChI 1/C33H38N4O9/c1-14-16-11-12-17(35-32(45)18(36(2)3)13-15-9-7-6-8-10-15)25(38)20(16)26(39)21-19(14)27(40)23-24(37(4)5)28(41)22(31(34)44)30(43)33(23,46)29(21)42/h6-12,14,18-19,23-24,27,38,40,42-43,46H,13H2,1-5H3,(H2,34,44)(H,35,45)/f/h35H,34H2

InChI_3D 1S/C33H38N4O9/c1-14-16-11-12-17(35-32(45)18(36(2)3)13-15-9-7-6-8-10-15)25(38)20(16)26(39)21-19(14)27(40)23-24(37(4)5)28(41)22(31(34)44)30(43)33(23,46)29(21)42/h6-12,14,18-19,23-24,27,38,40,42-43,46H,13H2,1-5H3,(H2,34,44)(H,35,45)/t14-,18-,19+,23+,24-,27-,33+/m0/s1

AuxInfo 1/1/N:27,30,31,28,29,1,2,3,5,6,4,7,32,21,10,9,11,33,22,8,15,14,24,23,12,13,25,18,17,16,19,20,26,34,35,37,36,42,38,45,39,44,43,40,41,46/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;s8;;s13;d14;d15;s14;s14;;s9;s15s21;s18;s23;s22s24;s16s17s24;s21;;;;;s10;s20s32;s19;s11s20;s23s28s29;s30s31s33;d13;d18;d19;d20;s12;s16;s17;s25;s26;s1;s2;s3;s4;s5;s6;s7;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s34;s34;s35;s42;s43;s44;s45;s46;/rC:-.2113,-4.6229,0;.29,-3.7576,0;-1.2113,-4.6273,0;.8679,1.5134,0;-.2138,-2.8878,0;-1.7152,-3.7574,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;-1.219,-2.8833,0;;.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;-1.732,-.0025,0;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;6.8801,3.7877,0;8.2017,2.6681,0;-4.3294,-.5062,0;-3.4613,-2.0049,0;-2.0961,-1.369,0;-2.5974,-.5037,0;7.8097,-1.514,0;-.8653,-.5012,0;7.2177,2.8464,0;-3.4627,-1.0049,0;2.6029,-1.4989,0;7.827,1.4947,0;8.6851,-.0195,0;-1.7335,.9975,0;.8676,-1.4978,0;6.0702,-1.5057,0;4.3423,-1.5012,0;3.2128,2.8522,0;4.3456,.5022,0;.0393,-5.0556,0;.79,-3.7576,0;-1.4601,-5.061,0;.8679,2.0134,0;.0368,-2.4552,0;-2.2152,-3.7596,0;-.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;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;-4.08,-.0728,0;-4.7628,-.2568,0;-4.5788,-.9395,0;-3.9613,-2.0056,0;-2.9613,-2.0042,0;-3.4605,-2.5049,0;-1.6635,-1.1184,0;-2.5288,-1.6196,0;-2.848,-.071,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-.8646,-1.0012,0;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 CHEMBL108371_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108371_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108371_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108371_s0_p0_t0.sdf

Formula	C₃₃H₃₈N₄O₉
MW	634.68
InChIKey	KKHQKUMQXCGIGX-DRSGBLCJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.95
logP	1.5371
PSA	213.96
MR	166.452
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.40245
PM7_Total_Energy_ev	-7968.59655
PM7_Electronic_Energy_ev	-85485.34535
PM7_Dipole_Debye	3.75776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	564.52
PM7_COSMO_Volue_cubic_ang	729.87
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-4.982
PM7_Electronigativity_ev	4.982
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	3.3595457498646453
OPENEYE_Name	(4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-4-(dimethylamino)-9-[[(2~{S})-2-(dimethylamino)-3-phenyl-propanoyl]amino]-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	c1ccc(cc1)CC(C(=O)Nc2ccc3c(c2O)C(=O)C4=C(C5(C(=C(C(=O)C(C5C(C4C3C)O)N(C)C)C(=O)N)O)O)O)N(C)C
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)Cc1ccccc1)C
InChI	1/C33H38N4O9/c1-14-16-11-12-17(35-32(45)18(36(2)3)13-15-9-7-6-8-10-15)25(38)20(16)26(39)21-19(14)27(40)23-24(37(4)5)28(41)22(31(34)44)30(43)33(23,46)29(21)42/h6-12,14,18-19,23-24,27,38,40,42-43,46H,13H2,1-5H3,(H2,34,44)(H,35,45)/f/h35H,34H2
InChI_3D	1S/C33H38N4O9/c1-14-16-11-12-17(35-32(45)18(36(2)3)13-15-9-7-6-8-10-15)25(38)20(16)26(39)21-19(14)27(40)23-24(37(4)5)28(41)22(31(34)44)30(43)33(23,46)29(21)42/h6-12,14,18-19,23-24,27,38,40,42-43,46H,13H2,1-5H3,(H2,34,44)(H,35,45)/t14-,18-,19+,23+,24-,27-,33+/m0/s1
AuxInfo	1/1/N:27,30,31,28,29,1,2,3,5,6,4,7,32,21,10,9,11,33,22,8,15,14,24,23,12,13,25,18,17,16,19,20,26,34,35,37,36,42,38,45,39,44,43,40,41,46/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;s8;;s13;d14;d15;s14;s14;;s9;s15s21;s18;s23;s22s24;s16s17s24;s21;;;;;s10;s20s32;s19;s11s20;s23s28s29;s30s31s33;d13;d18;d19;d20;s12;s16;s17;s25;s26;s1;s2;s3;s4;s5;s6;s7;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s34;s34;s35;s42;s43;s44;s45;s46;/rC:-.2113,-4.6229,0;.29,-3.7576,0;-1.2113,-4.6273,0;.8679,1.5134,0;-.2138,-2.8878,0;-1.7152,-3.7574,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;-1.219,-2.8833,0;;.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;-1.732,-.0025,0;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;6.8801,3.7877,0;8.2017,2.6681,0;-4.3294,-.5062,0;-3.4613,-2.0049,0;-2.0961,-1.369,0;-2.5974,-.5037,0;7.8097,-1.514,0;-.8653,-.5012,0;7.2177,2.8464,0;-3.4627,-1.0049,0;2.6029,-1.4989,0;7.827,1.4947,0;8.6851,-.0195,0;-1.7335,.9975,0;.8676,-1.4978,0;6.0702,-1.5057,0;4.3423,-1.5012,0;3.2128,2.8522,0;4.3456,.5022,0;.0393,-5.0556,0;.79,-3.7576,0;-1.4601,-5.061,0;.8679,2.0134,0;.0368,-2.4552,0;-2.2152,-3.7596,0;-.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;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;-4.08,-.0728,0;-4.7628,-.2568,0;-4.5788,-.9395,0;-3.9613,-2.0056,0;-2.9613,-2.0042,0;-3.4605,-2.5049,0;-1.6635,-1.1184,0;-2.5288,-1.6196,0;-2.848,-.071,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-.8646,-1.0012,0;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	CHEMBL108371_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108371_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108371_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108371_s0_p0_t0.sdf