CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07015_p7 (6359)

Formula C₁₈H₂₂N₅O₂

MW 340.4

InChIKey XDSKICAQKGYYJF-OBVIFAIUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP -0.1895

PSA 94.04

MR 101.748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.31518

PM7_Total_Energy_ev -4022.45888

PM7_Electronic_Energy_ev -32808.38527

PM7_Dipole_Debye 15.84663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.856

PM7_LUMO_Energy_ev -3.957

PM7_COSMO_Area_square_ang 349.83

PM7_COSMO_Volue_cubic_ang 402.99

PM7_Electron_Affinity_ev 3.957

PM7_Ionization_Energy_ev 11.856

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -7.9065

PM7_Electronigativity_ev 7.9065

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 7.914007121154577

OPENEYE_Name [(3~{R},4~{R})-4-(pyrrolidine-1-carbonyl)-1-(quinoxaline-2-carbonyl)pyrrolidin-3-yl]ammonium

SMILES c1ccc2c(c1)ncc(n2)C(=O)N3CC(C(C3)[NH3+])C(=O)N4CCCC4

Canonical_SMILES O=C(N1C[C@@H]([C@@H](C1)C(=O)N1CCCC1)[NH3+])c1cnc2c(n1)cccc2

InChI 1/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/p+1/fC18H22N5O2/h19H/q+1

InChI_3D 1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/p+1/t12-,13+/m1/s1

AuxInfo 1/1/N:1,2,11,12,3,4,13,14,5,15,16,17,18,6,7,8,10,9,23,19,20,22,21,25,24/E:(3,4)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s8;;;s11;s11;s12;;;s10s15;s16s17;d5s6;s7d8;s9s15s16;s10s13s14;s18;d9;d10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;s23;s23;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;3.4748,-1.0035,0;4.3408,-1.5036,0;4.6647,-5.7863,0;6.4297,-7.6834,0;7.0177,-6.8727,0;5.4792,-7.3726,0;6.4303,-6.0615,0;5.1488,-3.0933,0;3.529,-3.0955,0;4.8436,-4.0455,0;3.8421,-4.0469,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3407,-2.5036,0;5.475,-6.3723,0;2.1315,-4.4159,0;5.2069,-1.0037,0;3.7521,-6.1951,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;6.8626,-7.9335,0;6.2258,-8.14,0;7.3896,-6.5385,0;7.3893,-7.2073,0;5.3754,-7.8617,0;4.9819,-7.3215,0;6.2271,-5.6046,0;6.8636,-5.8119,0;5.606,-3.2957,0;5.3988,-2.6603,0;3.2779,-2.6632,0;3.0729,-3.3004,0;5.333,-4.1479,0;3.8955,-4.5441,0;2.026,-3.9272,0;2.2369,-4.9047,0;1.6427,-4.5214,0;

Duplicates DB07015_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07015_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07015_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07015_p7.sdf

Formula	C₁₈H₂₂N₅O₂
MW	340.4
InChIKey	XDSKICAQKGYYJF-OBVIFAIUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	-0.1895
PSA	94.04
MR	101.748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.31518
PM7_Total_Energy_ev	-4022.45888
PM7_Electronic_Energy_ev	-32808.38527
PM7_Dipole_Debye	15.84663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.856
PM7_LUMO_Energy_ev	-3.957
PM7_COSMO_Area_square_ang	349.83
PM7_COSMO_Volue_cubic_ang	402.99
PM7_Electron_Affinity_ev	3.957
PM7_Ionization_Energy_ev	11.856
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-7.9065
PM7_Electronigativity_ev	7.9065
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	7.914007121154577
OPENEYE_Name	[(3~{R},4~{R})-4-(pyrrolidine-1-carbonyl)-1-(quinoxaline-2-carbonyl)pyrrolidin-3-yl]ammonium
SMILES	c1ccc2c(c1)ncc(n2)C(=O)N3CC(C(C3)[NH3+])C(=O)N4CCCC4
Canonical_SMILES	O=C(N1C[C@@H]([C@@H](C1)C(=O)N1CCCC1)[NH3+])c1cnc2c(n1)cccc2
InChI	1/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/p+1/fC18H22N5O2/h19H/q+1
InChI_3D	1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/p+1/t12-,13+/m1/s1
AuxInfo	1/1/N:1,2,11,12,3,4,13,14,5,15,16,17,18,6,7,8,10,9,23,19,20,22,21,25,24/E:(3,4)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s8;;;s11;s11;s12;;;s10s15;s16s17;d5s6;s7d8;s9s15s16;s10s13s14;s18;d9;d10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;s23;s23;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;3.4748,-1.0035,0;4.3408,-1.5036,0;4.6647,-5.7863,0;6.4297,-7.6834,0;7.0177,-6.8727,0;5.4792,-7.3726,0;6.4303,-6.0615,0;5.1488,-3.0933,0;3.529,-3.0955,0;4.8436,-4.0455,0;3.8421,-4.0469,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3407,-2.5036,0;5.475,-6.3723,0;2.1315,-4.4159,0;5.2069,-1.0037,0;3.7521,-6.1951,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;6.8626,-7.9335,0;6.2258,-8.14,0;7.3896,-6.5385,0;7.3893,-7.2073,0;5.3754,-7.8617,0;4.9819,-7.3215,0;6.2271,-5.6046,0;6.8636,-5.8119,0;5.606,-3.2957,0;5.3988,-2.6603,0;3.2779,-2.6632,0;3.0729,-3.3004,0;5.333,-4.1479,0;3.8955,-4.5441,0;2.026,-3.9272,0;2.2369,-4.9047,0;1.6427,-4.5214,0;
Duplicates	DB07015_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07015_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07015_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07015_p7.sdf