CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199279_t0 (2542237)

Formula C₂₀H₂₀N₄O₃

MW 364.4

InChIKey ZDYZZJZYCUHGLX-MPIMZMORNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.6242

PSA 87.58

MR 104.07

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.11302

PM7_Total_Energy_ev -4354.30232

PM7_Electronic_Energy_ev -34949.75401

PM7_Dipole_Debye 4.7831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 378.39

PM7_COSMO_Volue_cubic_ang 422.57

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 3.2955404553298817

OPENEYE_Name (~{E})-3-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]prop-2-enehydroxamic acid

SMILES c1ccc2c(c1)c(nc(n2)C)N(c3ccc(c(c3)C=CC(=O)NO)OC)C

Canonical_SMILES ONC(=O)/C=C/c1cc(ccc1OC)N(c1nc(C)nc2c1cccc2)C

InChI 1/C20H20N4O3/c1-13-21-17-7-5-4-6-16(17)20(22-13)24(2)15-9-10-18(27-3)14(12-15)8-11-19(25)23-26/h4-12,26H,1-3H3,(H,23,25)/f/h23H

InChI_3D 1S/C20H20N4O3/c1-13-21-17-7-5-4-6-16(17)20(22-13)24(2)15-9-10-18(27-3)14(12-15)8-11-19(25)23-26/h4-12,26H,1-3H3,(H,23,25)/b11-8+

AuxInfo 1/1/N:18,19,20,1,2,3,4,15,5,6,16,7,14,9,11,8,10,12,17,13,21,22,23,24,25,26,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;s8;;s9;w15;s16;s14;;;s10d14;d13s14;s17;s11s13s19;d17;s23;s12s20;s1;s2;s3;s4;s5;s6;s7;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s26;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.4667,-3.749,0;4.3372,-4.2517,0;4.3343,-2.2465,0;1.7371,0,0;5.2048,-2.7492,0;1.7358,1.0056,0;3.4697,-2.749,0;5.2106,-3.7543,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0694,-2.2467,0;6.9368,-2.7442,0;7.8014,-2.2417,0;4.3394,1.5082,0;1.7376,-2.7488,0;6.0765,-5.2544,0;2.6012,1.5123,0;3.4748,.0023,0;8.6689,-2.7392,0;2.6037,-2.2489,0;7.7985,-1.2417,0;9.5335,-2.2367,0;6.0766,-4.2544,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.0333,-3.9983,0;4.3357,-4.7517,0;4.3336,-1.7465,0;6.0679,-1.7467,0;6.9383,-3.2442,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;1.4876,-2.3158,0;1.9876,-3.1819,0;1.3046,-2.9988,0;6.5765,-5.2544,0;5.5765,-5.2543,0;6.0765,-5.7544,0;8.6703,-3.2392,0;9.9672,-2.4855,0;

Duplicates CHEMBL5199279_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199279_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199279_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199279_t0.sdf

Formula	C₂₀H₂₀N₄O₃
MW	364.4
InChIKey	ZDYZZJZYCUHGLX-MPIMZMORNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.6242
PSA	87.58
MR	104.07
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.11302
PM7_Total_Energy_ev	-4354.30232
PM7_Electronic_Energy_ev	-34949.75401
PM7_Dipole_Debye	4.7831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	378.39
PM7_COSMO_Volue_cubic_ang	422.57
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	3.2955404553298817
OPENEYE_Name	(~{E})-3-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]prop-2-enehydroxamic acid
SMILES	c1ccc2c(c1)c(nc(n2)C)N(c3ccc(c(c3)C=CC(=O)NO)OC)C
Canonical_SMILES	ONC(=O)/C=C/c1cc(ccc1OC)N(c1nc(C)nc2c1cccc2)C
InChI	1/C20H20N4O3/c1-13-21-17-7-5-4-6-16(17)20(22-13)24(2)15-9-10-18(27-3)14(12-15)8-11-19(25)23-26/h4-12,26H,1-3H3,(H,23,25)/f/h23H
InChI_3D	1S/C20H20N4O3/c1-13-21-17-7-5-4-6-16(17)20(22-13)24(2)15-9-10-18(27-3)14(12-15)8-11-19(25)23-26/h4-12,26H,1-3H3,(H,23,25)/b11-8+
AuxInfo	1/1/N:18,19,20,1,2,3,4,15,5,6,16,7,14,9,11,8,10,12,17,13,21,22,23,24,25,26,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;s8;;s9;w15;s16;s14;;;s10d14;d13s14;s17;s11s13s19;d17;s23;s12s20;s1;s2;s3;s4;s5;s6;s7;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s26;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.4667,-3.749,0;4.3372,-4.2517,0;4.3343,-2.2465,0;1.7371,0,0;5.2048,-2.7492,0;1.7358,1.0056,0;3.4697,-2.749,0;5.2106,-3.7543,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0694,-2.2467,0;6.9368,-2.7442,0;7.8014,-2.2417,0;4.3394,1.5082,0;1.7376,-2.7488,0;6.0765,-5.2544,0;2.6012,1.5123,0;3.4748,.0023,0;8.6689,-2.7392,0;2.6037,-2.2489,0;7.7985,-1.2417,0;9.5335,-2.2367,0;6.0766,-4.2544,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.0333,-3.9983,0;4.3357,-4.7517,0;4.3336,-1.7465,0;6.0679,-1.7467,0;6.9383,-3.2442,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;1.4876,-2.3158,0;1.9876,-3.1819,0;1.3046,-2.9988,0;6.5765,-5.2544,0;5.5765,-5.2543,0;6.0765,-5.7544,0;8.6703,-3.2392,0;9.9672,-2.4855,0;
Duplicates	CHEMBL5199279_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199279_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199279_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199279_t0.sdf