CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111540_s0_p0_t0 (12581)

Formula C₂₈H₃₆N₄O₉

MW 572.61

InChIKey OKUBMHBVVZAIRZ-DYDYTOMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 6

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 -1.86

logP 1.1448

PSA 222.75

MR 146.678

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.50866

PM7_Total_Energy_ev -7328.40116

PM7_Electronic_Energy_ev -73311.57124

PM7_Dipole_Debye 1.90577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 533.27

PM7_COSMO_Volue_cubic_ang 645.13

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 3.3391035100771

OPENEYE_Name (4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-9-[[2-(butylamino)acetyl]amino]-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)CNCCCC

Canonical_SMILES CCCCNCC(=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/C28H36N4O9/c1-5-6-9-30-10-14(33)31-13-8-7-12-11(2)15-17(22(35)16(12)21(13)34)25(38)28(41)19(23(15)36)20(32(3)4)24(37)18(26(28)39)27(29)40/h7-8,11,15,19-20,23,30,34,36,38-39,41H,5-6,9-10H2,1-4H3,(H2,29,40)(H,31,33)/f/h31H,29H2

InChI_3D 1S/C28H36N4O9/c1-5-6-9-30-10-14(33)31-13-8-7-12-11(2)15-17(22(35)16(12)21(13)34)25(38)28(41)19(23(15)36)20(32(3)4)24(37)18(26(28)39)27(29)40/h7-8,11,15,19-20,23,30,34,36,38-39,41H,5-6,9-10H2,1-4H3,(H2,29,40)(H,31,33)/t11-,15+,19+,20-,23-,28+/m0/s1

AuxInfo 1/1/N:22,21,23,24,26,27,1,2,28,25,15,4,5,14,16,3,9,8,18,17,6,7,19,12,11,10,13,20,29,31,30,32,36,37,33,40,34,39,38,35,41/E:(3,4)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;s4;s9s15;s12;s17;s16s18;s10s11s18;s15;;;;s14;s22;s26;s27;s13;s5s14;s25s28;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;s26;s27;s27;s28;s28;s29;s29;s30;s31;s37;s38;s39;s40;s41;/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;-2.5888,-6.5037,0;6.8801,3.7877,0;8.2017,2.6681,0;-1.7292,-2.0025,0;-2.5903,-5.5037,0;-2.5917,-4.5037,0;-2.5931,-3.5037,0;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;-2.0888,-6.503,0;-3.0888,-6.5044,0;-2.5881,-7.0037,0;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;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-3.0903,-5.5044,0;-2.0903,-5.503,0;-3.0917,-4.5044,0;-2.0917,-4.503,0;-3.0931,-3.5044,0;-2.0931,-3.503,0;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 CHEMBL111540_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111540_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111540_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111540_s0_p0_t0.sdf

Formula	C₂₈H₃₆N₄O₉
MW	572.61
InChIKey	OKUBMHBVVZAIRZ-DYDYTOMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	6
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	-1.86
logP	1.1448
PSA	222.75
MR	146.678
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.50866
PM7_Total_Energy_ev	-7328.40116
PM7_Electronic_Energy_ev	-73311.57124
PM7_Dipole_Debye	1.90577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	533.27
PM7_COSMO_Volue_cubic_ang	645.13
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	3.3391035100771
OPENEYE_Name	(4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-9-[[2-(butylamino)acetyl]amino]-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)CNCCCC
Canonical_SMILES	CCCCNCC(=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/C28H36N4O9/c1-5-6-9-30-10-14(33)31-13-8-7-12-11(2)15-17(22(35)16(12)21(13)34)25(38)28(41)19(23(15)36)20(32(3)4)24(37)18(26(28)39)27(29)40/h7-8,11,15,19-20,23,30,34,36,38-39,41H,5-6,9-10H2,1-4H3,(H2,29,40)(H,31,33)/f/h31H,29H2
InChI_3D	1S/C28H36N4O9/c1-5-6-9-30-10-14(33)31-13-8-7-12-11(2)15-17(22(35)16(12)21(13)34)25(38)28(41)19(23(15)36)20(32(3)4)24(37)18(26(28)39)27(29)40/h7-8,11,15,19-20,23,30,34,36,38-39,41H,5-6,9-10H2,1-4H3,(H2,29,40)(H,31,33)/t11-,15+,19+,20-,23-,28+/m0/s1
AuxInfo	1/1/N:22,21,23,24,26,27,1,2,28,25,15,4,5,14,16,3,9,8,18,17,6,7,19,12,11,10,13,20,29,31,30,32,36,37,33,40,34,39,38,35,41/E:(3,4)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;s4;s9s15;s12;s17;s16s18;s10s11s18;s15;;;;s14;s22;s26;s27;s13;s5s14;s25s28;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;s26;s27;s27;s28;s28;s29;s29;s30;s31;s37;s38;s39;s40;s41;/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;-2.5888,-6.5037,0;6.8801,3.7877,0;8.2017,2.6681,0;-1.7292,-2.0025,0;-2.5903,-5.5037,0;-2.5917,-4.5037,0;-2.5931,-3.5037,0;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;-2.0888,-6.503,0;-3.0888,-6.5044,0;-2.5881,-7.0037,0;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;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-3.0903,-5.5044,0;-2.0903,-5.503,0;-3.0917,-4.5044,0;-2.0917,-4.503,0;-3.0931,-3.5044,0;-2.0931,-3.503,0;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	CHEMBL111540_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111540_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111540_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111540_s0_p0_t0.sdf