CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107835_s0_p0_t0 (8383)

Formula C₂₈H₃₇N₅O₉

MW 587.63

InChIKey JDVHODYFPYQJLH-GLSIQZIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 14

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -3.01

logP 1.2211

PSA 262.76

MR 149.291

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.26187

PM7_Total_Energy_ev -7527.61383

PM7_Electronic_Energy_ev -75479.50209

PM7_Dipole_Debye 5.23831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev -1.318

PM7_COSMO_Area_square_ang 545.54

PM7_COSMO_Volue_cubic_ang 664.07

PM7_Electron_Affinity_ev 1.318

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -5.0155

PM7_Electronigativity_ev 5.0155

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 3.4016552062204193

OPENEYE_Name (4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-9-[[(2~{S})-2,6-diaminohexanoyl]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(CCCCN)N

Canonical_SMILES NCCCC[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

InChI 1/C28H37N5O9/c1-10-11-7-8-13(32-27(41)12(30)6-4-5-9-29)20(34)15(11)21(35)16-14(10)22(36)18-19(33(2)3)23(37)17(26(31)40)25(39)28(18,42)24(16)38/h7-8,10,12,14,18-19,22,34,36,38-39,42H,4-6,9,29-30H2,1-3H3,(H2,31,40)(H,32,41)/f/h32H,31H2

InChI_3D 1S/C28H37N5O9/c1-10-11-7-8-13(32-27(41)12(30)6-4-5-9-29)20(34)15(11)21(35)16-14(10)22(36)18-19(33(2)3)23(37)17(26(31)40)25(39)28(18,42)24(16)38/h7-8,10,12,14,18-19,22,34,36,38-39,42H,4-6,9,29-30H2,1-3H3,(H2,31,40)(H,32,41)/t10-,12-,14+,18+,19-,22-,28+/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,1,2,27,15,4,28,5,16,3,9,8,18,17,6,7,19,12,11,10,13,14,20,30,31,29,32,33,38,34,41,35,40,39,36,37,42/E:(2,3)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;s4;s9s15;s12;s17;s16s18;s10s11s18;s15;;;;s24;s24;s25;s14s26;s13;s27;s28;s5s14;s17s22s23;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;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s31;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;6.8801,3.7877,0;8.2017,2.6681,0;-3.4598,-3.0049,0;-4.3251,-3.5061,0;-2.5945,-2.5037,0;-5.1905,-4.0074,0;-1.7292,-2.0025,0;7.8097,-1.514,0;-6.0558,-4.5086,0;-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;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;-3.7105,-2.5723,0;-3.2092,-3.4376,0;-4.5758,-3.0735,0;-4.0745,-3.9388,0;-2.8451,-2.071,0;-2.3439,-2.9363,0;-5.4411,-3.5747,0;-4.9398,-4.44,0;-1.9798,-1.5698,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-6.4891,-4.2592,0;-6.0551,-5.0086,0;-.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 CHEMBL107835_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107835_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107835_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107835_s0_p0_t0.sdf

Formula	C₂₈H₃₇N₅O₉
MW	587.63
InChIKey	JDVHODYFPYQJLH-GLSIQZIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	14
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-3.01
logP	1.2211
PSA	262.76
MR	149.291
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.26187
PM7_Total_Energy_ev	-7527.61383
PM7_Electronic_Energy_ev	-75479.50209
PM7_Dipole_Debye	5.23831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	-1.318
PM7_COSMO_Area_square_ang	545.54
PM7_COSMO_Volue_cubic_ang	664.07
PM7_Electron_Affinity_ev	1.318
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-5.0155
PM7_Electronigativity_ev	5.0155
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	3.4016552062204193
OPENEYE_Name	(4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-9-[[(2~{S})-2,6-diaminohexanoyl]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(CCCCN)N
Canonical_SMILES	NCCCC[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
InChI	1/C28H37N5O9/c1-10-11-7-8-13(32-27(41)12(30)6-4-5-9-29)20(34)15(11)21(35)16-14(10)22(36)18-19(33(2)3)23(37)17(26(31)40)25(39)28(18,42)24(16)38/h7-8,10,12,14,18-19,22,34,36,38-39,42H,4-6,9,29-30H2,1-3H3,(H2,31,40)(H,32,41)/f/h32H,31H2
InChI_3D	1S/C28H37N5O9/c1-10-11-7-8-13(32-27(41)12(30)6-4-5-9-29)20(34)15(11)21(35)16-14(10)22(36)18-19(33(2)3)23(37)17(26(31)40)25(39)28(18,42)24(16)38/h7-8,10,12,14,18-19,22,34,36,38-39,42H,4-6,9,29-30H2,1-3H3,(H2,31,40)(H,32,41)/t10-,12-,14+,18+,19-,22-,28+/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,1,2,27,15,4,28,5,16,3,9,8,18,17,6,7,19,12,11,10,13,14,20,30,31,29,32,33,38,34,41,35,40,39,36,37,42/E:(2,3)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;s4;s9s15;s12;s17;s16s18;s10s11s18;s15;;;;s24;s24;s25;s14s26;s13;s27;s28;s5s14;s17s22s23;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;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s31;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;6.8801,3.7877,0;8.2017,2.6681,0;-3.4598,-3.0049,0;-4.3251,-3.5061,0;-2.5945,-2.5037,0;-5.1905,-4.0074,0;-1.7292,-2.0025,0;7.8097,-1.514,0;-6.0558,-4.5086,0;-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;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;-3.7105,-2.5723,0;-3.2092,-3.4376,0;-4.5758,-3.0735,0;-4.0745,-3.9388,0;-2.8451,-2.071,0;-2.3439,-2.9363,0;-5.4411,-3.5747,0;-4.9398,-4.44,0;-1.9798,-1.5698,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-6.4891,-4.2592,0;-6.0551,-5.0086,0;-.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	CHEMBL107835_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107835_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107835_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107835_s0_p0_t0.sdf