CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190122_m2_s0_p7 (2532297)

Formula C₁₂H₁₃N₄O₃

MW 261.26

InChIKey UVCYERKWLWZCJV-JJGXCXLBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 2.5948

PSA 116.4

MR 69.436

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.25551

PM7_Total_Energy_ev -3271.2842

PM7_Electronic_Energy_ev -20215.83769

PM7_Dipole_Debye 22.21798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.004

PM7_LUMO_Energy_ev -4.865

PM7_COSMO_Area_square_ang 285.6

PM7_COSMO_Volue_cubic_ang 294.6

PM7_Electron_Affinity_ev 4.865

PM7_Ionization_Energy_ev 12.004

PM7_Energy_Gap_ev 7.139

PM7_Global_Hardness_ev 3.5695

PM7_Global_Softness_ev 0.28015128169211373

PM7_Chemical_Potential_ev -8.4345

PM7_Electronigativity_ev 8.4345

PM7_Back_Donation_Energy_ev -0.892375

PM7_Electrophilicity_ev 9.965091784563665

OPENEYE_Name [amino-[4-(5-methylisoxazol-3-yl)oxycarbonylanilino]methylene]ammonium

SMILES c1cc(ccc1C(=O)Oc2cc(on2)C)NC(=[NH2+])N

Canonical_SMILES NC(=[NH2])Nc1ccc(cc1)C(=O)Oc1noc(c1)C

InChI 1/C12H12N4O3/c1-7-6-10(16-19-7)18-11(17)8-2-4-9(5-3-8)15-12(13)14/h2-6H,1H3,(H4,13,14,15)/p+1/fC12H13N4O3/h15H,13-14H2/q+1

InChI_3D 1S/C12H13N4O3/c1-7-6-10(16-19-7)18-11(17)8-2-4-9(5-3-8)15-12(13)14/h2-6,15H,13-14H2,1H3

AuxInfo 1/1/N:12,1,2,3,4,5,8,6,7,9,10,11,14,15,16,13,17,19,18/E:(2,3)(4,5)(13,14)/F:m/E:m/rA:32nCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s6;;s8;d9;d11;s11;s7s11;d10;s8s13;s9s10;s1;s2;s3;s4;s5;s12;s12;s12;s14;s15;s15;s16;s14;/rC:4.1641,-1.4099,0;2.7593,-2.428,0;4.754,-2.2238,0;3.3491,-3.242,0;;3.1698,-1.5161,0;4.3495,-3.144,0;-.3065,.9518,0;1.0015,0,0;2.583,-.7064,0;6.371,-4.4577,0;-1.2577,1.2604,0;1.3133,.9518,0;6.7789,-3.5446,0;6.9579,-5.2674,0;5.3764,-4.561,0;2.9908,.2067,0;.5008,1.5426,0;1.5883,-.8097,0;4.3674,-.9531,0;2.2619,-2.479,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;6.4855,-3.1398,0;7.4552,-5.2157,0;6.7539,-5.7239,0;5.1725,-5.0175,0;7.2762,-3.493,0;

Duplicates CHEMBL5190122_m2_s0_p7;CHEMBL5222104_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190122_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190122_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190122_m2_s0_p7.sdf

Formula	C₁₂H₁₃N₄O₃
MW	261.26
InChIKey	UVCYERKWLWZCJV-JJGXCXLBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	2.5948
PSA	116.4
MR	69.436
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.25551
PM7_Total_Energy_ev	-3271.2842
PM7_Electronic_Energy_ev	-20215.83769
PM7_Dipole_Debye	22.21798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.004
PM7_LUMO_Energy_ev	-4.865
PM7_COSMO_Area_square_ang	285.6
PM7_COSMO_Volue_cubic_ang	294.6
PM7_Electron_Affinity_ev	4.865
PM7_Ionization_Energy_ev	12.004
PM7_Energy_Gap_ev	7.139
PM7_Global_Hardness_ev	3.5695
PM7_Global_Softness_ev	0.28015128169211373
PM7_Chemical_Potential_ev	-8.4345
PM7_Electronigativity_ev	8.4345
PM7_Back_Donation_Energy_ev	-0.892375
PM7_Electrophilicity_ev	9.965091784563665
OPENEYE_Name	[amino-[4-(5-methylisoxazol-3-yl)oxycarbonylanilino]methylene]ammonium
SMILES	c1cc(ccc1C(=O)Oc2cc(on2)C)NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])Nc1ccc(cc1)C(=O)Oc1noc(c1)C
InChI	1/C12H12N4O3/c1-7-6-10(16-19-7)18-11(17)8-2-4-9(5-3-8)15-12(13)14/h2-6H,1H3,(H4,13,14,15)/p+1/fC12H13N4O3/h15H,13-14H2/q+1
InChI_3D	1S/C12H13N4O3/c1-7-6-10(16-19-7)18-11(17)8-2-4-9(5-3-8)15-12(13)14/h2-6,15H,13-14H2,1H3
AuxInfo	1/1/N:12,1,2,3,4,5,8,6,7,9,10,11,14,15,16,13,17,19,18/E:(2,3)(4,5)(13,14)/F:m/E:m/rA:32nCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s6;;s8;d9;d11;s11;s7s11;d10;s8s13;s9s10;s1;s2;s3;s4;s5;s12;s12;s12;s14;s15;s15;s16;s14;/rC:4.1641,-1.4099,0;2.7593,-2.428,0;4.754,-2.2238,0;3.3491,-3.242,0;;3.1698,-1.5161,0;4.3495,-3.144,0;-.3065,.9518,0;1.0015,0,0;2.583,-.7064,0;6.371,-4.4577,0;-1.2577,1.2604,0;1.3133,.9518,0;6.7789,-3.5446,0;6.9579,-5.2674,0;5.3764,-4.561,0;2.9908,.2067,0;.5008,1.5426,0;1.5883,-.8097,0;4.3674,-.9531,0;2.2619,-2.479,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;6.4855,-3.1398,0;7.4552,-5.2157,0;6.7539,-5.7239,0;5.1725,-5.0175,0;7.2762,-3.493,0;
Duplicates	CHEMBL5190122_m2_s0_p7;CHEMBL5222104_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190122_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190122_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190122_m2_s0_p7.sdf