CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193884_m2_p7_t0 (2536441)

Formula C₂₂H₂₁N₄O₆

MW 437.43

InChIKey BYGSCKGRDXVLGM-OGWTXNETNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.2681

PSA 153.96

MR 122.558

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.40671

PM7_Total_Energy_ev -5493.96655

PM7_Electronic_Energy_ev -45874.51579

PM7_Dipole_Debye 26.65554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.999

PM7_LUMO_Energy_ev -3.695

PM7_COSMO_Area_square_ang 430.68

PM7_COSMO_Volue_cubic_ang 488.03

PM7_Electron_Affinity_ev 3.695

PM7_Ionization_Energy_ev 9.999

PM7_Energy_Gap_ev 6.304

PM7_Global_Hardness_ev 3.152

PM7_Global_Softness_ev 0.31725888324873097

PM7_Chemical_Potential_ev -6.847

PM7_Electronigativity_ev 6.847

PM7_Back_Donation_Energy_ev -0.788

PM7_Electrophilicity_ev 7.4367717322335025

OPENEYE_Name [(2~{S})-2-acetoxy-4-[(~{E})-[(2~{Z})-5-hydroxy-2-(2-oxoindolin-3-ylidene)indolin-3-ylidene]amino]oxy-4-oxo-butyl]ammonium

SMILES c1ccc2c(c1)C(=C3C(=NOC(=O)CC(C[NH3+])OC(=O)C)c4cc(ccc4N3)O)C(=O)N2

Canonical_SMILES [NH3+]C[C@@H](OC(=O)C)CC(=O)O/N=C/1c2cc(O)ccc2NC1=C1/C(=O)Nc2c1cccc2

InChI 1/C22H20N4O6/c1-11(27)31-13(10-23)9-18(29)32-26-20-15-8-12(28)6-7-17(15)24-21(20)19-14-4-2-3-5-16(14)25-22(19)30/h2-8,13,24,28H,9-10,23H2,1H3,(H,25,30)/p+1/fC22H21N4O6/h23,25H/q+1

InChI_3D 1S/C22H20N4O6/c1-11(27)31-13(10-23)9-18(29)32-26-20-15-8-12(28)6-7-17(15)24-21(20)19-14-4-2-3-5-16(14)25-22(19)30/h2-8,13,24,28H,9-10,23H2,1H3,(H,25,30)/p+1/b21-19-,26-20+/t13-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,6,5,7,20,21,17,12,22,8,9,10,11,18,13,14,15,16,26,24,25,23,28,30,29,27,31,32/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8;s9;w13s14;s13;;;s17;s18;;s20s21;w14;s11s15;s10s16;s21;d16;d17;d18;s12;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s26;s30;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.7876,-3.8756,0;3.5389,-4.5442,0;4.7008,-3.2542,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;4.4955,-4.2335,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;8.1385,.1024,0;6.4923,-.8065,0;8.5454,1.0158,0;7.4058,-1.2134,0;9.2327,-2.0271,0;8.3193,-1.6202,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;10.1462,-2.434,0;4.2858,.5024,0;7.1439,-.002,0;6.3879,.1881,0;5.2396,-4.9016,0;8.7261,-.7067,0;5.6832,-1.3941,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.3121,-4.03,0;3.4364,-5.0336,0;5.1765,-3.1,0;8.0886,1.2193,0;9.0021,.8124,0;8.7488,1.4726,0;7.6092,-.7566,0;7.2023,-1.6701,0;9.0293,-2.4839,0;9.4362,-1.5704,0;8.1158,-2.077,0;1.9109,-2.0782,0;2.8483,1.7924,0;9.9428,-2.8907,0;10.3497,-1.9772,0;5.7149,-4.7465,0;10.603,-2.6374,0;

Duplicates CHEMBL5193884_m2_p7_t0;CHEMBL5222342_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193884_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193884_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193884_m2_p7_t0.sdf

Formula	C₂₂H₂₁N₄O₆
MW	437.43
InChIKey	BYGSCKGRDXVLGM-OGWTXNETNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.2681
PSA	153.96
MR	122.558
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.40671
PM7_Total_Energy_ev	-5493.96655
PM7_Electronic_Energy_ev	-45874.51579
PM7_Dipole_Debye	26.65554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.999
PM7_LUMO_Energy_ev	-3.695
PM7_COSMO_Area_square_ang	430.68
PM7_COSMO_Volue_cubic_ang	488.03
PM7_Electron_Affinity_ev	3.695
PM7_Ionization_Energy_ev	9.999
PM7_Energy_Gap_ev	6.304
PM7_Global_Hardness_ev	3.152
PM7_Global_Softness_ev	0.31725888324873097
PM7_Chemical_Potential_ev	-6.847
PM7_Electronigativity_ev	6.847
PM7_Back_Donation_Energy_ev	-0.788
PM7_Electrophilicity_ev	7.4367717322335025
OPENEYE_Name	[(2~{S})-2-acetoxy-4-[(~{E})-[(2~{Z})-5-hydroxy-2-(2-oxoindolin-3-ylidene)indolin-3-ylidene]amino]oxy-4-oxo-butyl]ammonium
SMILES	c1ccc2c(c1)C(=C3C(=NOC(=O)CC(C[NH3+])OC(=O)C)c4cc(ccc4N3)O)C(=O)N2
Canonical_SMILES	[NH3+]C[C@@H](OC(=O)C)CC(=O)O/N=C/1c2cc(O)ccc2NC1=C1/C(=O)Nc2c1cccc2
InChI	1/C22H20N4O6/c1-11(27)31-13(10-23)9-18(29)32-26-20-15-8-12(28)6-7-17(15)24-21(20)19-14-4-2-3-5-16(14)25-22(19)30/h2-8,13,24,28H,9-10,23H2,1H3,(H,25,30)/p+1/fC22H21N4O6/h23,25H/q+1
InChI_3D	1S/C22H20N4O6/c1-11(27)31-13(10-23)9-18(29)32-26-20-15-8-12(28)6-7-17(15)24-21(20)19-14-4-2-3-5-16(14)25-22(19)30/h2-8,13,24,28H,9-10,23H2,1H3,(H,25,30)/p+1/b21-19-,26-20+/t13-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,6,5,7,20,21,17,12,22,8,9,10,11,18,13,14,15,16,26,24,25,23,28,30,29,27,31,32/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8;s9;w13s14;s13;;;s17;s18;;s20s21;w14;s11s15;s10s16;s21;d16;d17;d18;s12;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s26;s30;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.7876,-3.8756,0;3.5389,-4.5442,0;4.7008,-3.2542,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;4.4955,-4.2335,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;8.1385,.1024,0;6.4923,-.8065,0;8.5454,1.0158,0;7.4058,-1.2134,0;9.2327,-2.0271,0;8.3193,-1.6202,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;10.1462,-2.434,0;4.2858,.5024,0;7.1439,-.002,0;6.3879,.1881,0;5.2396,-4.9016,0;8.7261,-.7067,0;5.6832,-1.3941,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.3121,-4.03,0;3.4364,-5.0336,0;5.1765,-3.1,0;8.0886,1.2193,0;9.0021,.8124,0;8.7488,1.4726,0;7.6092,-.7566,0;7.2023,-1.6701,0;9.0293,-2.4839,0;9.4362,-1.5704,0;8.1158,-2.077,0;1.9109,-2.0782,0;2.8483,1.7924,0;9.9428,-2.8907,0;10.3497,-1.9772,0;5.7149,-4.7465,0;10.603,-2.6374,0;
Duplicates	CHEMBL5193884_m2_p7_t0;CHEMBL5222342_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193884_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193884_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193884_m2_p7_t0.sdf