CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05022_p7_t0 (5320)

Formula C₁₆H₁₈N₃O₂

MW 284.34

InChIKey UPALIKSFLSVKIS-XNZRFQGANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 0.2606

PSA 69.53

MR 87.4111

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.12968

PM7_Total_Energy_ev -3351.29225

PM7_Electronic_Energy_ev -24536.3657

PM7_Dipole_Debye 14.13689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.72

PM7_LUMO_Energy_ev -4.024

PM7_COSMO_Area_square_ang 304.53

PM7_COSMO_Volue_cubic_ang 339.39

PM7_Electron_Affinity_ev 4.024

PM7_Ionization_Energy_ev 10.72

PM7_Energy_Gap_ev 6.696

PM7_Global_Hardness_ev 3.348

PM7_Global_Softness_ev 0.2986857825567503

PM7_Chemical_Potential_ev -7.372

PM7_Electronigativity_ev 7.372

PM7_Back_Donation_Energy_ev -0.837

PM7_Electrophilicity_ev 8.116246117084827

OPENEYE_Name 2-(5-amino-1,3-dioxo-benzo[de]isoquinolin-2-yl)ethyl-dimethyl-ammonium

SMILES c1cc2cc(cc3c2c(c1)C(=O)N(C3=O)CC[NH+](C)C)N

Canonical_SMILES C[NH+](CCn1c(=O)c2cc(N)cc3c2c(c1=O)ccc3)C

InChI 1/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3/p+1/fC16H18N3O2/h18H/q+1

InChI_3D 1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,1,2,3,16,15,4,5,6,10,8,9,7,11,12,18,19,17,20,21/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;d3s7;s5d7;s4d5;s8;s9;;;;s15;s11s12s15;s10;s13s14s16;d11;d12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s19;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4805,-.0074,0;.8761,2.5245,0;2.6262,2.5061,0;.7909,6.0302,0;1.8019,7.0191,0;1.7687,4.0192,0;1.7798,5.0192,0;1.7576,3.0193,0;4.3437,-.5123,0;1.7908,6.0191,0;.0145,3.032,0;3.4979,2.9961,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9176,1.2517,0;.7854,5.5302,0;.7964,6.5302,0;.2909,6.0357,0;1.302,7.0246,0;2.3019,7.0135,0;1.8075,7.519,0;2.2687,4.0137,0;1.2687,4.0248,0;1.2798,5.0247,0;2.2797,5.0136,0;4.7781,-.2647,0;4.3409,-1.0123,0;2.2908,6.0136,0;

Duplicates DB05022_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05022_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05022_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05022_p7_t0.sdf

Formula	C₁₆H₁₈N₃O₂
MW	284.34
InChIKey	UPALIKSFLSVKIS-XNZRFQGANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	0.2606
PSA	69.53
MR	87.4111
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.12968
PM7_Total_Energy_ev	-3351.29225
PM7_Electronic_Energy_ev	-24536.3657
PM7_Dipole_Debye	14.13689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.72
PM7_LUMO_Energy_ev	-4.024
PM7_COSMO_Area_square_ang	304.53
PM7_COSMO_Volue_cubic_ang	339.39
PM7_Electron_Affinity_ev	4.024
PM7_Ionization_Energy_ev	10.72
PM7_Energy_Gap_ev	6.696
PM7_Global_Hardness_ev	3.348
PM7_Global_Softness_ev	0.2986857825567503
PM7_Chemical_Potential_ev	-7.372
PM7_Electronigativity_ev	7.372
PM7_Back_Donation_Energy_ev	-0.837
PM7_Electrophilicity_ev	8.116246117084827
OPENEYE_Name	2-(5-amino-1,3-dioxo-benzo[de]isoquinolin-2-yl)ethyl-dimethyl-ammonium
SMILES	c1cc2cc(cc3c2c(c1)C(=O)N(C3=O)CC[NH+](C)C)N
Canonical_SMILES	C[NH+](CCn1c(=O)c2cc(N)cc3c2c(c1=O)ccc3)C
InChI	1/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3/p+1/fC16H18N3O2/h18H/q+1
InChI_3D	1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,1,2,3,16,15,4,5,6,10,8,9,7,11,12,18,19,17,20,21/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;d3s7;s5d7;s4d5;s8;s9;;;;s15;s11s12s15;s10;s13s14s16;d11;d12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s19;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4805,-.0074,0;.8761,2.5245,0;2.6262,2.5061,0;.7909,6.0302,0;1.8019,7.0191,0;1.7687,4.0192,0;1.7798,5.0192,0;1.7576,3.0193,0;4.3437,-.5123,0;1.7908,6.0191,0;.0145,3.032,0;3.4979,2.9961,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9176,1.2517,0;.7854,5.5302,0;.7964,6.5302,0;.2909,6.0357,0;1.302,7.0246,0;2.3019,7.0135,0;1.8075,7.519,0;2.2687,4.0137,0;1.2687,4.0248,0;1.2798,5.0247,0;2.2797,5.0136,0;4.7781,-.2647,0;4.3409,-1.0123,0;2.2908,6.0136,0;
Duplicates	DB05022_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05022_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05022_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05022_p7_t0.sdf