CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107662_s0_p0_t0 (8188)

Formula C₂₅H₃₀N₄O₉

MW 530.53

InChIKey RPDZRTNTWYXTOQ-HUCVSMBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

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 -3.21

logP 0.4117

PSA 236.74

MR 132.162

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.00645

PM7_Total_Energy_ev -6878.75279

PM7_Electronic_Energy_ev -66188.26736

PM7_Dipole_Debye 5.7635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 469.74

PM7_COSMO_Volue_cubic_ang 575.64

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 3.5043320816163765

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

Canonical_SMILES O=C([C@@H](N)C)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/C25H30N4O9/c1-7-9-5-6-10(28-24(37)8(2)26)17(30)12(9)18(31)13-11(7)19(32)15-16(29(3)4)20(33)14(23(27)36)22(35)25(15,38)21(13)34/h5-8,11,15-16,19,30,32,34-35,38H,26H2,1-4H3,(H2,27,36)(H,28,37)/f/h28H,27H2

InChI_3D 1S/C25H30N4O9/c1-7-9-5-6-10(28-24(37)8(2)26)17(30)12(9)18(31)13-11(7)19(32)15-16(29(3)4)20(33)14(23(27)36)22(35)25(15,38)21(13)34/h5-8,11,15-16,19,30,32,34-35,38H,26H2,1-4H3,(H2,27,36)(H,28,37)/t7-,8-,11+,15+,16-,19-,25+/m0/s1

AuxInfo 1/1/N:21,22,23,24,1,2,15,25,4,5,16,3,9,8,18,17,6,7,19,12,11,10,13,14,20,27,26,28,29,34,30,37,31,36,35,32,33,38/E:(3,4)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;s4;s9s15;s12;s17;s16s18;s10s11s18;s15;;;;s14s22;s13;s25;s5s14;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;s26;s26;s27;s27;s28;s34;s35;s36;s37;s38;/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;-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;-3.4627,-1.0049,0;6.8801,3.7877,0;8.2017,2.6681,0;-2.5974,-.5037,0;7.8097,-1.514,0;-2.0961,-1.369,0;-.8653,-.5012,0;7.2177,2.8464,0;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;.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;-3.2121,-1.4376,0;-3.7133,-.5723,0;-3.8953,-1.2555,0;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;-2.848,-.071,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-1.5961,-1.3683,0;-2.3455,-1.8024,0;-.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 CHEMBL107662_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107662_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107662_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107662_s0_p0_t0.sdf

Formula	C₂₅H₃₀N₄O₉
MW	530.53
InChIKey	RPDZRTNTWYXTOQ-HUCVSMBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
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	-3.21
logP	0.4117
PSA	236.74
MR	132.162
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.00645
PM7_Total_Energy_ev	-6878.75279
PM7_Electronic_Energy_ev	-66188.26736
PM7_Dipole_Debye	5.7635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	469.74
PM7_COSMO_Volue_cubic_ang	575.64
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	3.5043320816163765
OPENEYE_Name	(4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-9-[[(2~{S})-2-aminopropanoyl]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(C)N
Canonical_SMILES	O=C([C@@H](N)C)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/C25H30N4O9/c1-7-9-5-6-10(28-24(37)8(2)26)17(30)12(9)18(31)13-11(7)19(32)15-16(29(3)4)20(33)14(23(27)36)22(35)25(15,38)21(13)34/h5-8,11,15-16,19,30,32,34-35,38H,26H2,1-4H3,(H2,27,36)(H,28,37)/f/h28H,27H2
InChI_3D	1S/C25H30N4O9/c1-7-9-5-6-10(28-24(37)8(2)26)17(30)12(9)18(31)13-11(7)19(32)15-16(29(3)4)20(33)14(23(27)36)22(35)25(15,38)21(13)34/h5-8,11,15-16,19,30,32,34-35,38H,26H2,1-4H3,(H2,27,36)(H,28,37)/t7-,8-,11+,15+,16-,19-,25+/m0/s1
AuxInfo	1/1/N:21,22,23,24,1,2,15,25,4,5,16,3,9,8,18,17,6,7,19,12,11,10,13,14,20,27,26,28,29,34,30,37,31,36,35,32,33,38/E:(3,4)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;s4;s9s15;s12;s17;s16s18;s10s11s18;s15;;;;s14s22;s13;s25;s5s14;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;s26;s26;s27;s27;s28;s34;s35;s36;s37;s38;/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;-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;-3.4627,-1.0049,0;6.8801,3.7877,0;8.2017,2.6681,0;-2.5974,-.5037,0;7.8097,-1.514,0;-2.0961,-1.369,0;-.8653,-.5012,0;7.2177,2.8464,0;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;.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;-3.2121,-1.4376,0;-3.7133,-.5723,0;-3.8953,-1.2555,0;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;-2.848,-.071,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-1.5961,-1.3683,0;-2.3455,-1.8024,0;-.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	CHEMBL107662_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107662_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107662_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107662_s0_p0_t0.sdf