CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186093_t0 (2527923)

Formula C₁₂H₈N₄O₂

MW 240.22

InChIKey OPIMPFVNTDPVQW-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 3.2692

PSA 101.46

MR 68.6899

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.42158

PM7_Total_Energy_ev -2913.08969

PM7_Electronic_Energy_ev -18154.50732

PM7_Dipole_Debye 7.37483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -2.3

PM7_COSMO_Area_square_ang 241.13

PM7_COSMO_Volue_cubic_ang 259.07

PM7_Electron_Affinity_ev 2.3

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 6.83

PM7_Global_Hardness_ev 3.415

PM7_Global_Softness_ev 0.29282576866764276

PM7_Chemical_Potential_ev -5.715

PM7_Electronigativity_ev 5.715

PM7_Back_Donation_Energy_ev -0.85375

PM7_Electrophilicity_ev 4.782024158125915

OPENEYE_Name 10-nitropyrido[3,4-g]quinolin-2-amine

SMILES c1cc(nc2c1cc3cnccc3c2[N+](=O)[O-])N

Canonical_SMILES Nc1ccc2c(n1)c([N](=O)O)c1c(c2)cncc1

InChI 1/C12H8N4O2/c13-10-2-1-7-5-8-6-14-4-3-9(8)12(16(17)18)11(7)15-10/h1-6H,(H2,13,15)/f/h13H2

InChI_3D 1S/C12H9N4O2/c13-10-2-1-7-5-8-6-14-4-3-9(8)12(16(17)18)11(7)15-10/h1-6H,(H2,13,15)(H,17,18)

AuxInfo 1/1/N:1,2,3,5,4,6,7,9,8,12,10,11,15,13,14,16,17,18/E:(17,18)/F:m/E:m/CRV:16.5/rA:26nCCCCCCCCCCCCNNNN+O-OHHHHHHHH/rB:d1;;;d3;;s1d4;s3;s4s6d8;s7;s8d10;s2;s5d6;s10d12;s12;s11;s16;d16;s1;s2;s3;s4;s5;s6;s15;s15;/rC:.8679,-1.5034,0;0,-1.0056,0;4.3415,.5093,0;2.6038,-1.5045,0;5.2154,.0028,0;4.3422,-1.5069,0;1.7371,-1.0056,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7358,0,0;2.6012,.5067,0;;5.2158,-1.0053,0;.8679,.5078,0;-.8675,.4975,0;2.5985,1.5067,0;1.7312,2.0044,0;3.4632,2.009,0;.8677,-2.0034,0;-.4327,-1.2562,0;4.3406,1.0093,0;2.6033,-2.0045,0;5.6486,.2525,0;4.3417,-2.0069,0;-1.2998,.2462,0;-.8689,.9975,0;

Duplicates CHEMBL5186093_t0;CHEMBL5186093_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186093_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186093_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186093_t0.sdf

Formula	C₁₂H₈N₄O₂
MW	240.22
InChIKey	OPIMPFVNTDPVQW-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	3.2692
PSA	101.46
MR	68.6899
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.42158
PM7_Total_Energy_ev	-2913.08969
PM7_Electronic_Energy_ev	-18154.50732
PM7_Dipole_Debye	7.37483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-2.3
PM7_COSMO_Area_square_ang	241.13
PM7_COSMO_Volue_cubic_ang	259.07
PM7_Electron_Affinity_ev	2.3
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	6.83
PM7_Global_Hardness_ev	3.415
PM7_Global_Softness_ev	0.29282576866764276
PM7_Chemical_Potential_ev	-5.715
PM7_Electronigativity_ev	5.715
PM7_Back_Donation_Energy_ev	-0.85375
PM7_Electrophilicity_ev	4.782024158125915
OPENEYE_Name	10-nitropyrido[3,4-g]quinolin-2-amine
SMILES	c1cc(nc2c1cc3cnccc3c2[N+](=O)[O-])N
Canonical_SMILES	Nc1ccc2c(n1)c([N](=O)O)c1c(c2)cncc1
InChI	1/C12H8N4O2/c13-10-2-1-7-5-8-6-14-4-3-9(8)12(16(17)18)11(7)15-10/h1-6H,(H2,13,15)/f/h13H2
InChI_3D	1S/C12H9N4O2/c13-10-2-1-7-5-8-6-14-4-3-9(8)12(16(17)18)11(7)15-10/h1-6H,(H2,13,15)(H,17,18)
AuxInfo	1/1/N:1,2,3,5,4,6,7,9,8,12,10,11,15,13,14,16,17,18/E:(17,18)/F:m/E:m/CRV:16.5/rA:26nCCCCCCCCCCCCNNNN+O-OHHHHHHHH/rB:d1;;;d3;;s1d4;s3;s4s6d8;s7;s8d10;s2;s5d6;s10d12;s12;s11;s16;d16;s1;s2;s3;s4;s5;s6;s15;s15;/rC:.8679,-1.5034,0;0,-1.0056,0;4.3415,.5093,0;2.6038,-1.5045,0;5.2154,.0028,0;4.3422,-1.5069,0;1.7371,-1.0056,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7358,0,0;2.6012,.5067,0;;5.2158,-1.0053,0;.8679,.5078,0;-.8675,.4975,0;2.5985,1.5067,0;1.7312,2.0044,0;3.4632,2.009,0;.8677,-2.0034,0;-.4327,-1.2562,0;4.3406,1.0093,0;2.6033,-2.0045,0;5.6486,.2525,0;4.3417,-2.0069,0;-1.2998,.2462,0;-.8689,.9975,0;
Duplicates	CHEMBL5186093_t0;CHEMBL5186093_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186093_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186093_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186093_t0.sdf