CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00560_p0_t0 (602)

Formula C₂₉H₃₉N₅O₈

MW 585.66

InChIKey FPZLLRFZJZRHSY-ZLQKCEQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.76

logP 1.6774

PSA 205.76

MR 154.954

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.60486

PM7_Total_Energy_ev -7382.01667

PM7_Electronic_Energy_ev -76512.0591

PM7_Dipole_Debye 6.2062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.365

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 549.7

PM7_COSMO_Volue_cubic_ang 682.98

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.365

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -4.73

PM7_Electronigativity_ev 4.73

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 3.077427785419532

OPENEYE_Name (4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{S})-9-[[2-(~{tert}-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12,12~{a}-tetrahydroxy-1,11-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide

SMILES c1c(c2c(c(c1NC(=O)CNC(C)(C)C)O)C(=O)C3=C(C4(C(=O)C(=C(C(C4CC3C2)N(C)C)O)C(=O)N)O)O)N(C)C

Canonical_SMILES O=C(Nc1cc(N(C)C)c2c(c1O)C(=O)C1=C(O)[C@]3([C@@H](C[C@@H]1C2)[C@H](N(C)C)C(=C(C3=O)C(=O)N)O)O)CNC(C)(C)C

InChI 1/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/f/h32H,30H2

InChI_3D 1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,27,15,16,1,28,17,3,19,5,4,14,9,2,8,18,6,7,10,11,12,13,29,20,30,32,31,33,34,38,39,35,40,41,36,37,42/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s1;s2d5;s2;;s7;d8;d9;s8;s8;;s3;;s9s15s16;s10;s16s18;s11s12s19;;;;;;;;s14;s21s22s23;s13;s5s14;s28s29;s4s24s25;s18s26s27;d7;d12;d13;d14;s6;s10;s11;s20;s1;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;s30;s31;s32;s39;s40;s41;s42;/rC:0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;.8679,1.5134,0;;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.958,.9998,0;4.3422,-.5012,0;6.0765,-.5057,0;7.816,-.514,0;-.8639,-1.5012,0;2.6012,1.5123,0;4.3415,1.5149,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;5.2104,0,0;-2.5917,-4.5037,0;-1.5931,-3.5023,0;-3.5931,-3.5051,0;.0019,3.0134,0;1.7339,3.0134,0;8.2017,2.6681,0;6.8801,3.7877,0;-1.7292,-2.0025,0;-2.5931,-3.5037,0;7.8097,-1.514,0;-.8653,-.5012,0;-2.5945,-2.5037,0;.8679,2.5134,0;7.2177,2.8464,0;2.6029,-1.4989,0;6.0702,-1.5057,0;8.6851,-.0195,0;.0028,-2,0;.8676,-1.4978,0;7.827,1.4947,0;4.3423,-1.5012,0;4.3456,.5022,0;-.4337,1.2543,0;2.2783,1.8941,0;2.922,1.8958,0;4.019,1.897,0;4.6627,1.8981,0;3.0404,.7579,0;5.766,1.8949,0;5.6478,.7573,0;-3.0917,-4.5044,0;-2.0917,-4.503,0;-2.591,-5.0037,0;-1.5924,-4.0023,0;-1.5938,-3.0023,0;-1.0931,-3.5016,0;-3.5938,-3.0051,0;-3.5924,-4.0051,0;-4.0931,-3.5058,0;.2519,3.4464,0;-.2481,2.5804,0;-.4311,3.2634,0;1.9839,2.5804,0;1.4839,3.4464,0;2.1669,3.2634,0;8.1125,2.1761,0;8.2908,3.1601,0;8.6937,2.5789,0;7.3508,3.9564,0;6.4095,3.6189,0;6.7113,4.2583,0;-1.9798,-1.5698,0;-1.4786,-2.4351,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-1.2987,-.2518,0;-3.0279,-2.2543,0;1.3005,-1.7479,0;8.2585,1.2421,0;3.9094,-1.7513,0;3.912,.2533,0;

Duplicates DB00560_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00560_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00560_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00560_p0_t0.sdf

Formula	C₂₉H₃₉N₅O₈
MW	585.66
InChIKey	FPZLLRFZJZRHSY-ZLQKCEQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.76
logP	1.6774
PSA	205.76
MR	154.954
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.60486
PM7_Total_Energy_ev	-7382.01667
PM7_Electronic_Energy_ev	-76512.0591
PM7_Dipole_Debye	6.2062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.365
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	549.7
PM7_COSMO_Volue_cubic_ang	682.98
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.365
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-4.73
PM7_Electronigativity_ev	4.73
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	3.077427785419532
OPENEYE_Name	(4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{S})-9-[[2-(~{tert}-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12,12~{a}-tetrahydroxy-1,11-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide
SMILES	c1c(c2c(c(c1NC(=O)CNC(C)(C)C)O)C(=O)C3=C(C4(C(=O)C(=C(C(C4CC3C2)N(C)C)O)C(=O)N)O)O)N(C)C
Canonical_SMILES	O=C(Nc1cc(N(C)C)c2c(c1O)C(=O)C1=C(O)[C@]3([C@@H](C[C@@H]1C2)[C@H](N(C)C)C(=C(C3=O)C(=O)N)O)O)CNC(C)(C)C
InChI	1/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/f/h32H,30H2
InChI_3D	1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,27,15,16,1,28,17,3,19,5,4,14,9,2,8,18,6,7,10,11,12,13,29,20,30,32,31,33,34,38,39,35,40,41,36,37,42/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s1;s2d5;s2;;s7;d8;d9;s8;s8;;s3;;s9s15s16;s10;s16s18;s11s12s19;;;;;;;;s14;s21s22s23;s13;s5s14;s28s29;s4s24s25;s18s26s27;d7;d12;d13;d14;s6;s10;s11;s20;s1;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;s30;s31;s32;s39;s40;s41;s42;/rC:0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;.8679,1.5134,0;;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.958,.9998,0;4.3422,-.5012,0;6.0765,-.5057,0;7.816,-.514,0;-.8639,-1.5012,0;2.6012,1.5123,0;4.3415,1.5149,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;5.2104,0,0;-2.5917,-4.5037,0;-1.5931,-3.5023,0;-3.5931,-3.5051,0;.0019,3.0134,0;1.7339,3.0134,0;8.2017,2.6681,0;6.8801,3.7877,0;-1.7292,-2.0025,0;-2.5931,-3.5037,0;7.8097,-1.514,0;-.8653,-.5012,0;-2.5945,-2.5037,0;.8679,2.5134,0;7.2177,2.8464,0;2.6029,-1.4989,0;6.0702,-1.5057,0;8.6851,-.0195,0;.0028,-2,0;.8676,-1.4978,0;7.827,1.4947,0;4.3423,-1.5012,0;4.3456,.5022,0;-.4337,1.2543,0;2.2783,1.8941,0;2.922,1.8958,0;4.019,1.897,0;4.6627,1.8981,0;3.0404,.7579,0;5.766,1.8949,0;5.6478,.7573,0;-3.0917,-4.5044,0;-2.0917,-4.503,0;-2.591,-5.0037,0;-1.5924,-4.0023,0;-1.5938,-3.0023,0;-1.0931,-3.5016,0;-3.5938,-3.0051,0;-3.5924,-4.0051,0;-4.0931,-3.5058,0;.2519,3.4464,0;-.2481,2.5804,0;-.4311,3.2634,0;1.9839,2.5804,0;1.4839,3.4464,0;2.1669,3.2634,0;8.1125,2.1761,0;8.2908,3.1601,0;8.6937,2.5789,0;7.3508,3.9564,0;6.4095,3.6189,0;6.7113,4.2583,0;-1.9798,-1.5698,0;-1.4786,-2.4351,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-1.2987,-.2518,0;-3.0279,-2.2543,0;1.3005,-1.7479,0;8.2585,1.2421,0;3.9094,-1.7513,0;3.912,.2533,0;
Duplicates	DB00560_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00560_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00560_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00560_p0_t0.sdf