CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192044 (2534398)

Formula C₂₀H₂₁N₇O₄

MW 423.43

InChIKey UANLCARJKRRJAU-COFVRBSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.9

logP 1.3235

PSA 148.49

MR 114.322

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.82603

PM7_Total_Energy_ev -5221.37686

PM7_Electronic_Energy_ev -43045.19892

PM7_Dipole_Debye 5.44473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 419.59

PM7_COSMO_Volue_cubic_ang 478.74

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -4.68

PM7_Electronigativity_ev 4.68

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 2.854848800834202

OPENEYE_Name 4-[[3-(2-aminopyrimidin-5-yl)-5-morpholino-6-oxo-pyridazin-1-yl]methyl]benzenecarbohydroxamic acid

SMILES c1cc(ccc1C(=O)NO)Cn2c(=O)c(cc(n2)c3cnc(nc3)N)N4CCOCC4

Canonical_SMILES ONC(=O)c1ccc(cc1)Cn1nc(cc(c1=O)N1CCOCC1)c1cnc(nc1)N

InChI 1/C20H21N7O4/c21-20-22-10-15(11-23-20)16-9-17(26-5-7-31-8-6-26)19(29)27(24-16)12-13-1-3-14(4-2-13)18(28)25-30/h1-4,9-11,30H,5-8,12H2,(H,25,28)(H2,21,22,23)/f/h25H,21H2

InChI_3D 1S/C20H21N7O4/c21-20-22-10-15(11-23-20)16-9-17(26-5-7-31-8-6-26)19(29)27(24-16)12-13-1-3-14(4-2-13)18(28)25-30/h1-4,9-11,30H,5-8,12H2,(H,25,28)(H2,21,22,23)

AuxInfo 1/1/N:3,4,1,2,16,17,18,19,11,5,6,20,9,8,7,12,13,15,14,10,26,21,22,23,27,24,25,29,28,31,30/E:(1,2)(3,4)(5,6)(7,8)(10,11)(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;;;s7s11;d11;s13;s8;;;s16;s17;s9;s5d10;d6s10;d12;s13s16s17;s14s20s23;s10;s15;d14;d15;s18s19;s27;s1;s2;s3;s4;s5;s6;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;s26;s27;s31;/rC:-5.2244,1.9996,0;-6.0878,.4946,0;-4.3525,1.4994,0;-5.2159,-.0055,0;0,1.0051,0;.8674,-.4976,0;;-6.0876,1.4947,0;-4.3438,.4943,0;1.7348,1.0051,0;-.8653,-1.5012,0;-.8653,-.5012,0;-1.7286,-2.006,0;-2.6004,-1.5058,0;-6.955,1.9923,0;-.8549,-3.4999,0;-2.5899,-3.5071,0;-.8507,-4.5051,0;-2.5857,-4.5122,0;-3.4764,-.0033,0;.8674,1.5126,0;1.7348,0,0;-1.7372,-.0011,0;-1.7244,-3.006,0;-2.609,-.5009,0;3.2529,1.8757,0;-7.8197,1.4899,0;-3.4636,-2.0107,0;-6.9578,2.9923,0;-1.7161,-5.0163,0;-8.6871,1.9875,0;-5.2265,2.4996,0;-6.5205,.2441,0;-3.9209,1.7519,0;-5.2159,-.5055,0;-.4337,1.2538,0;.8674,-.9976,0;-.4316,-1.75,0;-.6867,-3.029,0;-.362,-3.5842,0;-3.082,-3.5954,0;-2.7619,-3.0376,0;-.3588,-4.4152,0;-.6759,-4.9735,0;-2.7566,-4.9821,0;-3.0783,-4.4265,0;-3.2276,.4304,0;-3.7252,-.437,0;3.2543,2.3757,0;3.6852,1.6245,0;-7.8183,.9899,0;-9.1194,1.7363,0;

Duplicates CHEMBL5192044

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192044.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192044.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192044.sdf

Formula	C₂₀H₂₁N₇O₄
MW	423.43
InChIKey	UANLCARJKRRJAU-COFVRBSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.9
logP	1.3235
PSA	148.49
MR	114.322
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.82603
PM7_Total_Energy_ev	-5221.37686
PM7_Electronic_Energy_ev	-43045.19892
PM7_Dipole_Debye	5.44473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	419.59
PM7_COSMO_Volue_cubic_ang	478.74
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-4.68
PM7_Electronigativity_ev	4.68
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	2.854848800834202
OPENEYE_Name	4-[[3-(2-aminopyrimidin-5-yl)-5-morpholino-6-oxo-pyridazin-1-yl]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1C(=O)NO)Cn2c(=O)c(cc(n2)c3cnc(nc3)N)N4CCOCC4
Canonical_SMILES	ONC(=O)c1ccc(cc1)Cn1nc(cc(c1=O)N1CCOCC1)c1cnc(nc1)N
InChI	1/C20H21N7O4/c21-20-22-10-15(11-23-20)16-9-17(26-5-7-31-8-6-26)19(29)27(24-16)12-13-1-3-14(4-2-13)18(28)25-30/h1-4,9-11,30H,5-8,12H2,(H,25,28)(H2,21,22,23)/f/h25H,21H2
InChI_3D	1S/C20H21N7O4/c21-20-22-10-15(11-23-20)16-9-17(26-5-7-31-8-6-26)19(29)27(24-16)12-13-1-3-14(4-2-13)18(28)25-30/h1-4,9-11,30H,5-8,12H2,(H,25,28)(H2,21,22,23)
AuxInfo	1/1/N:3,4,1,2,16,17,18,19,11,5,6,20,9,8,7,12,13,15,14,10,26,21,22,23,27,24,25,29,28,31,30/E:(1,2)(3,4)(5,6)(7,8)(10,11)(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;;;s7s11;d11;s13;s8;;;s16;s17;s9;s5d10;d6s10;d12;s13s16s17;s14s20s23;s10;s15;d14;d15;s18s19;s27;s1;s2;s3;s4;s5;s6;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;s26;s27;s31;/rC:-5.2244,1.9996,0;-6.0878,.4946,0;-4.3525,1.4994,0;-5.2159,-.0055,0;0,1.0051,0;.8674,-.4976,0;;-6.0876,1.4947,0;-4.3438,.4943,0;1.7348,1.0051,0;-.8653,-1.5012,0;-.8653,-.5012,0;-1.7286,-2.006,0;-2.6004,-1.5058,0;-6.955,1.9923,0;-.8549,-3.4999,0;-2.5899,-3.5071,0;-.8507,-4.5051,0;-2.5857,-4.5122,0;-3.4764,-.0033,0;.8674,1.5126,0;1.7348,0,0;-1.7372,-.0011,0;-1.7244,-3.006,0;-2.609,-.5009,0;3.2529,1.8757,0;-7.8197,1.4899,0;-3.4636,-2.0107,0;-6.9578,2.9923,0;-1.7161,-5.0163,0;-8.6871,1.9875,0;-5.2265,2.4996,0;-6.5205,.2441,0;-3.9209,1.7519,0;-5.2159,-.5055,0;-.4337,1.2538,0;.8674,-.9976,0;-.4316,-1.75,0;-.6867,-3.029,0;-.362,-3.5842,0;-3.082,-3.5954,0;-2.7619,-3.0376,0;-.3588,-4.4152,0;-.6759,-4.9735,0;-2.7566,-4.9821,0;-3.0783,-4.4265,0;-3.2276,.4304,0;-3.7252,-.437,0;3.2543,2.3757,0;3.6852,1.6245,0;-7.8183,.9899,0;-9.1194,1.7363,0;
Duplicates	CHEMBL5192044
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192044.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192044.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192044.sdf