CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185229 (2526991)

Formula C₁₉H₁₂N₄O₄

MW 360.33

InChIKey IMAVBGNRTBOZAZ-WKAABZQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 3.3083

PSA 118.21

MR 96.2085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.77629

PM7_Total_Energy_ev -4418.80077

PM7_Electronic_Energy_ev -30969.56642

PM7_Dipole_Debye 6.32164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -1.84

PM7_COSMO_Area_square_ang 359.52

PM7_COSMO_Volue_cubic_ang 392.81

PM7_Electron_Affinity_ev 1.84

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 7.1

PM7_Global_Hardness_ev 3.55

PM7_Global_Softness_ev 0.28169014084507044

PM7_Chemical_Potential_ev -5.39

PM7_Electronigativity_ev 5.39

PM7_Back_Donation_Energy_ev -0.8875

PM7_Electrophilicity_ev 4.0918450704225355

OPENEYE_Name 3-[4-(pyrimidine-4-carbonylamino)phenyl]-2,1-benzoxazole-5-carboxylic acid

SMILES c1cc(ccc1c2c3cc(ccc3no2)C(=O)O)NC(=O)c4ccncn4

Canonical_SMILES O=C(c1ccncn1)Nc1ccc(cc1)c1onc2c1cc(cc2)C(=O)O

InChI 1/C19H12N4O4/c24-18(16-7-8-20-10-21-16)22-13-4-1-11(2-5-13)17-14-9-12(19(25)26)3-6-15(14)23-27-17/h1-10H,(H,22,24)(H,25,26)/f/h22,25H

InChI_3D 1S/C19H12N4O4/c24-18(16-7-8-20-10-21-16)22-13-4-1-11(2-5-13)17-14-9-12(19(25)26)3-6-15(14)23-27-17/h1-10H,(H,22,24)(H,25,26)

AuxInfo 1/1/N:1,2,3,5,6,4,7,9,8,10,12,13,15,11,14,17,16,19,18,20,21,23,22,25,24,27,26/E:(1,2)(4,5)(25,26)/F:1,2,3,5,6,4,7,9,8,10,12,13,15,11,14,17,16,19,18,20,21,23,22,25,27,24,26/E:(1,2)(4,5)/rA:39nCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHH/rB:;;d3;d1;s2;;;d7;;s8;s1d2;s3d8;s4s11;s5d6;d11s12;s7;s13;s17;s9d10;s10d17;d14;s15s19;d18;d19;s16s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s27;/rC:3.9814,-1.4689,0;2.3313,-2.0048,0;0,1.0058,0;.868,1.5138,0;4.292,-2.4249,0;2.6418,-2.9609,0;6.1983,-5.4913,0;.868,-.4978,0;6.5088,-6.4473,0;4.8588,-6.9832,0;1.736,-.0012,0;3.0027,-1.2637,0;;1.736,1.0058,0;3.6237,-3.1758,0;2.6938,-.3126,0;5.2196,-5.286,0;-.8653,-.5013,0;4.9107,-4.3349,0;5.8406,-7.1979,0;4.5484,-6.0272,0;2.6939,1.3169,0;3.9326,-4.1269,0;-1.732,-.0025,0;5.5799,-3.5918,0;3.2858,.5021,0;-.8639,-1.5013,0;4.3155,-1.0969,0;1.8424,-1.9001,0;-.4337,1.2545,0;.868,2.0138,0;4.7813,-2.5275,0;2.3061,-3.3314,0;6.5324,-5.1193,0;.8677,-.9978,0;6.9981,-6.5499,0;4.5231,-7.3537,0;3.598,-4.4984,0;-1.2965,-1.7519,0;

Duplicates CHEMBL5185229

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185229.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185229.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185229.sdf

Formula	C₁₉H₁₂N₄O₄
MW	360.33
InChIKey	IMAVBGNRTBOZAZ-WKAABZQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	3.3083
PSA	118.21
MR	96.2085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.77629
PM7_Total_Energy_ev	-4418.80077
PM7_Electronic_Energy_ev	-30969.56642
PM7_Dipole_Debye	6.32164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-1.84
PM7_COSMO_Area_square_ang	359.52
PM7_COSMO_Volue_cubic_ang	392.81
PM7_Electron_Affinity_ev	1.84
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	7.1
PM7_Global_Hardness_ev	3.55
PM7_Global_Softness_ev	0.28169014084507044
PM7_Chemical_Potential_ev	-5.39
PM7_Electronigativity_ev	5.39
PM7_Back_Donation_Energy_ev	-0.8875
PM7_Electrophilicity_ev	4.0918450704225355
OPENEYE_Name	3-[4-(pyrimidine-4-carbonylamino)phenyl]-2,1-benzoxazole-5-carboxylic acid
SMILES	c1cc(ccc1c2c3cc(ccc3no2)C(=O)O)NC(=O)c4ccncn4
Canonical_SMILES	O=C(c1ccncn1)Nc1ccc(cc1)c1onc2c1cc(cc2)C(=O)O
InChI	1/C19H12N4O4/c24-18(16-7-8-20-10-21-16)22-13-4-1-11(2-5-13)17-14-9-12(19(25)26)3-6-15(14)23-27-17/h1-10H,(H,22,24)(H,25,26)/f/h22,25H
InChI_3D	1S/C19H12N4O4/c24-18(16-7-8-20-10-21-16)22-13-4-1-11(2-5-13)17-14-9-12(19(25)26)3-6-15(14)23-27-17/h1-10H,(H,22,24)(H,25,26)
AuxInfo	1/1/N:1,2,3,5,6,4,7,9,8,10,12,13,15,11,14,17,16,19,18,20,21,23,22,25,24,27,26/E:(1,2)(4,5)(25,26)/F:1,2,3,5,6,4,7,9,8,10,12,13,15,11,14,17,16,19,18,20,21,23,22,25,27,24,26/E:(1,2)(4,5)/rA:39nCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHH/rB:;;d3;d1;s2;;;d7;;s8;s1d2;s3d8;s4s11;s5d6;d11s12;s7;s13;s17;s9d10;s10d17;d14;s15s19;d18;d19;s16s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s27;/rC:3.9814,-1.4689,0;2.3313,-2.0048,0;0,1.0058,0;.868,1.5138,0;4.292,-2.4249,0;2.6418,-2.9609,0;6.1983,-5.4913,0;.868,-.4978,0;6.5088,-6.4473,0;4.8588,-6.9832,0;1.736,-.0012,0;3.0027,-1.2637,0;;1.736,1.0058,0;3.6237,-3.1758,0;2.6938,-.3126,0;5.2196,-5.286,0;-.8653,-.5013,0;4.9107,-4.3349,0;5.8406,-7.1979,0;4.5484,-6.0272,0;2.6939,1.3169,0;3.9326,-4.1269,0;-1.732,-.0025,0;5.5799,-3.5918,0;3.2858,.5021,0;-.8639,-1.5013,0;4.3155,-1.0969,0;1.8424,-1.9001,0;-.4337,1.2545,0;.868,2.0138,0;4.7813,-2.5275,0;2.3061,-3.3314,0;6.5324,-5.1193,0;.8677,-.9978,0;6.9981,-6.5499,0;4.5231,-7.3537,0;3.598,-4.4984,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL5185229
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185229.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185229.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185229.sdf