CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194253_t0 (107523)

Formula C₁₆H₁₂N₄O₄

MW 324.3

InChIKey YYMUMJHOYWFECI-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 2.8796

PSA 124.51

MR 88.7854

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.51715

PM7_Total_Energy_ev -4050.1

PM7_Electronic_Energy_ev -27175.13329

PM7_Dipole_Debye 5.2888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.278

PM7_LUMO_Energy_ev -2.248

PM7_COSMO_Area_square_ang 329.17

PM7_COSMO_Volue_cubic_ang 348.79

PM7_Electron_Affinity_ev 2.248

PM7_Ionization_Energy_ev 9.278

PM7_Energy_Gap_ev 7.03

PM7_Global_Hardness_ev 3.515

PM7_Global_Softness_ev 0.2844950213371266

PM7_Chemical_Potential_ev -5.763

PM7_Electronigativity_ev 5.763

PM7_Back_Donation_Energy_ev -0.87875

PM7_Electrophilicity_ev 4.724348364153627

OPENEYE_Name ~{N}-(6-methyl-4-oxo-1~{H}-quinazolin-2-yl)-4-nitro-benzamide

SMILES c1cc(ccc1C(=O)Nc2nc(=O)c3cc(ccc3[nH]2)C)[N+](=O)[O-]

Canonical_SMILES Cc1ccc2c(c1)c(=O)nc([nH]2)NC(=O)c1ccc(cc1)[N](=O)O

InChI 1/C16H12N4O4/c1-9-2-7-13-12(8-9)15(22)19-16(17-13)18-14(21)10-3-5-11(6-4-10)20(23)24/h2-8H,1H3,(H2,17,18,19,21,22)/f/h17-18H

InChI_3D 1S/C16H13N4O4/c1-9-2-7-13-12(8-9)15(22)19-16(17-13)18-14(21)10-3-5-11(6-4-10)20(23)24/h2-8H,1H3,(H,23,24)(H2,17,18,19,21,22)

AuxInfo 1/1/N:16,3,1,2,5,6,4,7,10,9,12,8,11,15,13,14,18,19,17,20,23,22,21,24/E:(3,4)(5,6)(23,24)/F:m/E:m/CRV:20.5/rA:36nCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;s10;s13d14;s11s14;s14s15;s12;s20;d13;d15;d20;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s18;s19;/rC:5.2017,4.0085,0;6.0697,2.5062,0;0,1.0056,0;.8679,1.5135,0;6.0721,4.5113,0;6.9401,3.0091,0;.8679,-.4977,0;1.7371,0,0;5.2049,3.0084,0;;1.7358,1.0056,0;6.9457,4.0142,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;-.8653,-.5013,0;3.4748,.0023,0;2.6012,1.5123,0;4.3394,1.5082,0;7.8115,4.5145,0;7.8112,5.5145,0;2.6037,-1.4989,0;3.4729,3.0079,0;8.6777,4.0147,0;4.7683,4.2577,0;6.0691,2.0062,0;-.4337,1.2543,0;.8679,2.0135,0;6.0705,5.0113,0;7.3724,2.7579,0;.8677,-.9977,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;2.5998,2.0123,0;4.7725,1.2583,0;

Duplicates ChEBI194253_t0;ChEBI194253_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194253_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194253_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194253_t0.sdf

Formula	C₁₆H₁₂N₄O₄
MW	324.3
InChIKey	YYMUMJHOYWFECI-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	2.8796
PSA	124.51
MR	88.7854
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.51715
PM7_Total_Energy_ev	-4050.1
PM7_Electronic_Energy_ev	-27175.13329
PM7_Dipole_Debye	5.2888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.278
PM7_LUMO_Energy_ev	-2.248
PM7_COSMO_Area_square_ang	329.17
PM7_COSMO_Volue_cubic_ang	348.79
PM7_Electron_Affinity_ev	2.248
PM7_Ionization_Energy_ev	9.278
PM7_Energy_Gap_ev	7.03
PM7_Global_Hardness_ev	3.515
PM7_Global_Softness_ev	0.2844950213371266
PM7_Chemical_Potential_ev	-5.763
PM7_Electronigativity_ev	5.763
PM7_Back_Donation_Energy_ev	-0.87875
PM7_Electrophilicity_ev	4.724348364153627
OPENEYE_Name	~{N}-(6-methyl-4-oxo-1~{H}-quinazolin-2-yl)-4-nitro-benzamide
SMILES	c1cc(ccc1C(=O)Nc2nc(=O)c3cc(ccc3[nH]2)C)[N+](=O)[O-]
Canonical_SMILES	Cc1ccc2c(c1)c(=O)nc([nH]2)NC(=O)c1ccc(cc1)[N](=O)O
InChI	1/C16H12N4O4/c1-9-2-7-13-12(8-9)15(22)19-16(17-13)18-14(21)10-3-5-11(6-4-10)20(23)24/h2-8H,1H3,(H2,17,18,19,21,22)/f/h17-18H
InChI_3D	1S/C16H13N4O4/c1-9-2-7-13-12(8-9)15(22)19-16(17-13)18-14(21)10-3-5-11(6-4-10)20(23)24/h2-8H,1H3,(H,23,24)(H2,17,18,19,21,22)
AuxInfo	1/1/N:16,3,1,2,5,6,4,7,10,9,12,8,11,15,13,14,18,19,17,20,23,22,21,24/E:(3,4)(5,6)(23,24)/F:m/E:m/CRV:20.5/rA:36nCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;s10;s13d14;s11s14;s14s15;s12;s20;d13;d15;d20;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s18;s19;/rC:5.2017,4.0085,0;6.0697,2.5062,0;0,1.0056,0;.8679,1.5135,0;6.0721,4.5113,0;6.9401,3.0091,0;.8679,-.4977,0;1.7371,0,0;5.2049,3.0084,0;;1.7358,1.0056,0;6.9457,4.0142,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;-.8653,-.5013,0;3.4748,.0023,0;2.6012,1.5123,0;4.3394,1.5082,0;7.8115,4.5145,0;7.8112,5.5145,0;2.6037,-1.4989,0;3.4729,3.0079,0;8.6777,4.0147,0;4.7683,4.2577,0;6.0691,2.0062,0;-.4337,1.2543,0;.8679,2.0135,0;6.0705,5.0113,0;7.3724,2.7579,0;.8677,-.9977,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;2.5998,2.0123,0;4.7725,1.2583,0;
Duplicates	ChEBI194253_t0;ChEBI194253_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194253_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194253_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194253_t0.sdf