CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108284_s0_p0_t0 (8848)

Formula C₂₈H₃₆N₄O₉

MW 572.61

InChIKey PVMRVQBAIBBACV-GEIDHLOONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.96

logP 1.4379

PSA 236.74

MR 146.583

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.49004

PM7_Total_Energy_ev -7328.57732

PM7_Electronic_Energy_ev -73715.24214

PM7_Dipole_Debye 5.60768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -1.363

PM7_COSMO_Area_square_ang 522.06

PM7_COSMO_Volue_cubic_ang 640.47

PM7_Electron_Affinity_ev 1.363

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 3.489392344020221

OPENEYE_Name (4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-9-[[(2~{S})-2-amino-4-methyl-pentanoyl]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)C(CC(C)C)N

Canonical_SMILES CC(C[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)N)C

InChI 1/C28H36N4O9/c1-9(2)8-12(29)27(40)31-13-7-6-11-10(3)14-16(21(34)15(11)20(13)33)24(37)28(41)18(22(14)35)19(32(4)5)23(36)17(25(28)38)26(30)39/h6-7,9-10,12,14,18-19,22,33,35,37-38,41H,8,29H2,1-5H3,(H2,30,39)(H,31,40)/f/h31H,30H2

InChI_3D 1S/C28H36N4O9/c1-9(2)8-12(29)27(40)31-13-7-6-11-10(3)14-16(21(34)15(11)20(13)33)24(37)28(41)18(22(14)35)19(32(4)5)23(36)17(25(28)38)26(30)39/h6-7,9-10,12,14,18-19,22,33,35,37-38,41H,8,29H2,1-5H3,(H2,30,39)(H,31,40)/t10-,12-,14+,18+,19-,22-,28+/m0/s1

AuxInfo 1/1/N:22,23,21,24,25,1,2,26,28,15,4,27,5,16,3,9,8,18,17,6,7,19,12,11,10,13,14,20,30,29,31,32,37,33,40,34,39,38,35,36,41/E:(1,2)(4,5)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;s4;s9s15;s12;s17;s16s18;s10s11s18;s15;;;;;;s14s26;s22s23s26;s13;s27;s5s14;s17s24s25;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;s27;s28;s29;s29;s30;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;-3.9611,-2.1396,0;-4.3251,-3.5061,0;6.8801,3.7877,0;8.2017,2.6681,0;-2.5945,-2.5037,0;-1.7292,-2.0025,0;-3.4598,-3.0049,0;7.8097,-1.514,0;-1.228,-2.8678,0;-.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;1.5737,1.953,0;2.3373,2.5987,0;1.6326,2.6577,0;-3.5284,-1.889,0;-4.3937,-2.3902,0;-4.2117,-1.7069,0;-4.5758,-3.0735,0;-4.0745,-3.9388,0;-4.7578,-3.7568,0;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;-2.3439,-2.9363,0;-2.8451,-2.071,0;-1.9798,-1.5698,0;-3.2092,-3.4376,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-.728,-2.8671,0;-1.4774,-3.3011,0;-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 CHEMBL108284_s0_p0_t0;CHEMBL108433_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108284_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108284_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108284_s0_p0_t0.sdf

Formula	C₂₈H₃₆N₄O₉
MW	572.61
InChIKey	PVMRVQBAIBBACV-GEIDHLOONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.96
logP	1.4379
PSA	236.74
MR	146.583
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.49004
PM7_Total_Energy_ev	-7328.57732
PM7_Electronic_Energy_ev	-73715.24214
PM7_Dipole_Debye	5.60768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-1.363
PM7_COSMO_Area_square_ang	522.06
PM7_COSMO_Volue_cubic_ang	640.47
PM7_Electron_Affinity_ev	1.363
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	3.489392344020221
OPENEYE_Name	(4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-9-[[(2~{S})-2-amino-4-methyl-pentanoyl]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)C(CC(C)C)N
Canonical_SMILES	CC(C[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)N)C
InChI	1/C28H36N4O9/c1-9(2)8-12(29)27(40)31-13-7-6-11-10(3)14-16(21(34)15(11)20(13)33)24(37)28(41)18(22(14)35)19(32(4)5)23(36)17(25(28)38)26(30)39/h6-7,9-10,12,14,18-19,22,33,35,37-38,41H,8,29H2,1-5H3,(H2,30,39)(H,31,40)/f/h31H,30H2
InChI_3D	1S/C28H36N4O9/c1-9(2)8-12(29)27(40)31-13-7-6-11-10(3)14-16(21(34)15(11)20(13)33)24(37)28(41)18(22(14)35)19(32(4)5)23(36)17(25(28)38)26(30)39/h6-7,9-10,12,14,18-19,22,33,35,37-38,41H,8,29H2,1-5H3,(H2,30,39)(H,31,40)/t10-,12-,14+,18+,19-,22-,28+/m0/s1
AuxInfo	1/1/N:22,23,21,24,25,1,2,26,28,15,4,27,5,16,3,9,8,18,17,6,7,19,12,11,10,13,14,20,30,29,31,32,37,33,40,34,39,38,35,36,41/E:(1,2)(4,5)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;s4;s9s15;s12;s17;s16s18;s10s11s18;s15;;;;;;s14s26;s22s23s26;s13;s27;s5s14;s17s24s25;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;s27;s28;s29;s29;s30;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;-3.9611,-2.1396,0;-4.3251,-3.5061,0;6.8801,3.7877,0;8.2017,2.6681,0;-2.5945,-2.5037,0;-1.7292,-2.0025,0;-3.4598,-3.0049,0;7.8097,-1.514,0;-1.228,-2.8678,0;-.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;1.5737,1.953,0;2.3373,2.5987,0;1.6326,2.6577,0;-3.5284,-1.889,0;-4.3937,-2.3902,0;-4.2117,-1.7069,0;-4.5758,-3.0735,0;-4.0745,-3.9388,0;-4.7578,-3.7568,0;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;-2.3439,-2.9363,0;-2.8451,-2.071,0;-1.9798,-1.5698,0;-3.2092,-3.4376,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-.728,-2.8671,0;-1.4774,-3.3011,0;-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	CHEMBL108284_s0_p0_t0;CHEMBL108433_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108284_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108284_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108284_s0_p0_t0.sdf