CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107604_s0_p0_t0 (8122)

Formula C₃₄H₄₇N₅O₁₀

MW 685.77

InChIKey BQODIXXSBKUWAQ-PINSHNSPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 99

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 15

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.07

logP 2.3597

PSA 265.84

MR 178.427

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.63882

PM7_Total_Energy_ev -8696.52573

PM7_Electronic_Energy_ev -95035.12271

PM7_Dipole_Debye 3.68859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -1.366

PM7_COSMO_Area_square_ang 642.89

PM7_COSMO_Volue_cubic_ang 800.25

PM7_Electron_Affinity_ev 1.366

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 3.4923966986155484

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

InChI 1/C34H47N5O10/c1-12(2)10-16(35)32(47)38-18(11-13(3)4)33(48)37-17-9-8-15-14(5)19-21(26(41)20(15)25(17)40)29(44)34(49)23(27(19)42)24(39(6)7)28(43)22(30(34)45)31(36)46/h8-9,12-14,16,18-19,23-24,27,40,42,44-45,49H,10-11,35H2,1-7H3,(H2,36,46)(H,37,48)(H,38,47)/f/h37-38H,36H2

InChI_3D 1S/C34H47N5O10/c1-12(2)10-16(35)32(47)38-18(11-13(3)4)33(48)37-17-9-8-15-14(5)19-21(26(41)20(15)25(17)40)29(44)34(49)23(27(19)42)24(39(6)7)28(43)22(30(34)45)31(36)46/h8-9,12-14,16,18-19,23-24,27,40,42,44-45,49H,10-11,35H2,1-7H3,(H2,36,46)(H,37,48)(H,38,47)/t14-,16-,18-,19+,23+,24-,27-,34+/m0/s1

AuxInfo 1/1/N:25,26,23,24,22,27,28,1,2,30,29,34,33,16,4,32,5,31,17,3,9,8,19,18,6,7,20,12,11,10,13,15,14,21,36,35,37,38,39,45,40,48,41,47,46,42,44,43,49/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;;s4;s9s16;s12;s18;s17s19;s10s11s19;s16;;;;;;;;;s14s29;s15s30;s23s24s29;s25s26s30;s13;s32;s5s14;s15s31;s18s27s28;d7;d12;d13;d14;d15;s6;s10;s11;s20;s21;s1;s2;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s35;s36;s36;s37;s38;s45;s46;s47;s48;s49;/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;-2.381,-.3784,0;-3.8812,-.2465,0;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;-3.3853,2.6202,0;-2.3867,3.6216,0;-6.8826,.7492,0;-7.8812,-.2522,0;6.8801,3.7877,0;8.2017,2.6681,0;-2.3839,1.6216,0;-5.8812,-.2494,0;-2.3825,.6216,0;-4.8812,-.248,0;-2.3853,2.6216,0;-6.8812,-.2508,0;7.8097,-1.514,0;-4.8798,-1.248,0;-1.5143,-.8772,0;-3.3825,.6202,0;7.2177,2.8464,0;2.6029,-1.4989,0;7.827,1.4947,0;8.6851,-.0195,0;-3.2463,-.8796,0;-3.38,-1.1119,0;.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;-3.3846,2.1202,0;-3.386,3.1202,0;-3.8853,2.6195,0;-2.8867,3.6209,0;-1.8867,3.6223,0;-2.3874,4.1216,0;-6.3826,.7499,0;-7.3826,.7485,0;-6.8834,1.2492,0;-7.8805,-.7522,0;-7.8819,.2478,0;-8.3812,-.2529,0;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;-2.8839,1.6209,0;-1.8839,1.6223,0;-5.8819,.2506,0;-5.8805,-.7494,0;-1.8825,.6223,0;-4.8819,.252,0;-1.8853,2.6223,0;-6.8805,-.7508,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-4.4464,-1.4973,0;-5.3125,-1.4986,0;-1.5136,-1.3772,0;-3.6331,1.0529,0;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 CHEMBL107604_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107604_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107604_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107604_s0_p0_t0.sdf

Formula	C₃₄H₄₇N₅O₁₀
MW	685.77
InChIKey	BQODIXXSBKUWAQ-PINSHNSPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	99
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	15
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.07
logP	2.3597
PSA	265.84
MR	178.427
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.63882
PM7_Total_Energy_ev	-8696.52573
PM7_Electronic_Energy_ev	-95035.12271
PM7_Dipole_Debye	3.68859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-1.366
PM7_COSMO_Area_square_ang	642.89
PM7_COSMO_Volue_cubic_ang	800.25
PM7_Electron_Affinity_ev	1.366
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	3.4923966986155484
OPENEYE_Name	(4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-9-[[(2~{S})-2-[[(2~{S})-2-amino-4-methyl-pentanoyl]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)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)NC(=O)[C@H](CC(C)C)N)C
InChI	1/C34H47N5O10/c1-12(2)10-16(35)32(47)38-18(11-13(3)4)33(48)37-17-9-8-15-14(5)19-21(26(41)20(15)25(17)40)29(44)34(49)23(27(19)42)24(39(6)7)28(43)22(30(34)45)31(36)46/h8-9,12-14,16,18-19,23-24,27,40,42,44-45,49H,10-11,35H2,1-7H3,(H2,36,46)(H,37,48)(H,38,47)/f/h37-38H,36H2
InChI_3D	1S/C34H47N5O10/c1-12(2)10-16(35)32(47)38-18(11-13(3)4)33(48)37-17-9-8-15-14(5)19-21(26(41)20(15)25(17)40)29(44)34(49)23(27(19)42)24(39(6)7)28(43)22(30(34)45)31(36)46/h8-9,12-14,16,18-19,23-24,27,40,42,44-45,49H,10-11,35H2,1-7H3,(H2,36,46)(H,37,48)(H,38,47)/t14-,16-,18-,19+,23+,24-,27-,34+/m0/s1
AuxInfo	1/1/N:25,26,23,24,22,27,28,1,2,30,29,34,33,16,4,32,5,31,17,3,9,8,19,18,6,7,20,12,11,10,13,15,14,21,36,35,37,38,39,45,40,48,41,47,46,42,44,43,49/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;;s4;s9s16;s12;s18;s17s19;s10s11s19;s16;;;;;;;;;s14s29;s15s30;s23s24s29;s25s26s30;s13;s32;s5s14;s15s31;s18s27s28;d7;d12;d13;d14;d15;s6;s10;s11;s20;s21;s1;s2;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s35;s36;s36;s37;s38;s45;s46;s47;s48;s49;/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;-2.381,-.3784,0;-3.8812,-.2465,0;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;-3.3853,2.6202,0;-2.3867,3.6216,0;-6.8826,.7492,0;-7.8812,-.2522,0;6.8801,3.7877,0;8.2017,2.6681,0;-2.3839,1.6216,0;-5.8812,-.2494,0;-2.3825,.6216,0;-4.8812,-.248,0;-2.3853,2.6216,0;-6.8812,-.2508,0;7.8097,-1.514,0;-4.8798,-1.248,0;-1.5143,-.8772,0;-3.3825,.6202,0;7.2177,2.8464,0;2.6029,-1.4989,0;7.827,1.4947,0;8.6851,-.0195,0;-3.2463,-.8796,0;-3.38,-1.1119,0;.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;-3.3846,2.1202,0;-3.386,3.1202,0;-3.8853,2.6195,0;-2.8867,3.6209,0;-1.8867,3.6223,0;-2.3874,4.1216,0;-6.3826,.7499,0;-7.3826,.7485,0;-6.8834,1.2492,0;-7.8805,-.7522,0;-7.8819,.2478,0;-8.3812,-.2529,0;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;-2.8839,1.6209,0;-1.8839,1.6223,0;-5.8819,.2506,0;-5.8805,-.7494,0;-1.8825,.6223,0;-4.8819,.252,0;-1.8853,2.6223,0;-6.8805,-.7508,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-4.4464,-1.4973,0;-5.3125,-1.4986,0;-1.5136,-1.3772,0;-3.6331,1.0529,0;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	CHEMBL107604_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107604_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107604_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107604_s0_p0_t0.sdf