CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12549_p0_t1 (10317)

Formula C₁₉H₂₂N₅O₃

MW 368.41

InChIKey HZCWPKGYTCJSEB-BHTYJWHSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.6454

PSA 93.1

MR 109.053

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.79021

PM7_Total_Energy_ev -4436.66204

PM7_Electronic_Energy_ev -37437.93563

PM7_Dipole_Debye 18.78789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.898

PM7_LUMO_Energy_ev -3.797

PM7_COSMO_Area_square_ang 360.44

PM7_COSMO_Volue_cubic_ang 432.7

PM7_Electron_Affinity_ev 3.797

PM7_Ionization_Energy_ev 10.898

PM7_Energy_Gap_ev 7.101

PM7_Global_Hardness_ev 3.5505

PM7_Global_Softness_ev 0.2816504717645402

PM7_Chemical_Potential_ev -7.3475

PM7_Electronigativity_ev 7.3475

PM7_Back_Donation_Energy_ev -0.887625

PM7_Electrophilicity_ev 7.602556858188987

OPENEYE_Name 3-(4-methoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)propyl-dimethyl-ammonium

SMILES c1cc(c2c3c1n(nc3-c4cc(ccc4N2)OC)CCC[NH+](C)C)N(=O)=O

Canonical_SMILES COc1ccc2c(c1)c1nn(c3c1c([nH]2)c(cc3)N(=O)=O)CCC[NH+](C)C

InChI 1/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3/p+1/fC19H22N5O3/h22H/q+1

InChI_3D 1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3/p+1

AuxInfo 1/1/N:14,15,16,17,4,2,1,3,19,18,5,12,7,9,8,11,6,13,10,22,20,24,21,23,25,26,27/E:(1,2)(25,26)/F:m/E:m/CRV:24.5/rA:49nCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d6;s2d7;s6;s3d10;s4d5;s6s7;;;;;s17;s17;d13;s8s18s20;s9s10;s11;s14s15s19;d23;d23;s12s16;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;s24;/rC:5.2226,1.0098,0;.8691,-.4983,0;5.223,.0004,0;;.8691,1.5157,0;3.4778,1.0036,0;1.7382,1.007,0;4.3519,1.5015,0;1.7395,0,0;3.4786,-.0002,0;4.3482,-.5018,0;0,1.007,0;2.6048,1.5144,0;6.5079,6.032,0;7.9221,6.0215,0;-1.5211,2.8775,0;5.7851,3.9159,0;5.0728,3.2141,0;6.4974,4.6178,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6073,-.4996,0;4.3472,-1.5018,0;7.2097,5.3197,0;5.2127,-2.0027,0;3.4806,-2.0009,0;-1.5181,1.8775,0;5.6544,1.2619,0;.8689,-.9983,0;5.6558,-.25,0;-.4326,-.2507,0;.8691,2.0157,0;6.1517,5.681,0;6.864,6.3829,0;6.157,6.3881,0;7.5711,6.3777,0;8.273,5.6654,0;8.2782,6.3724,0;-1.0211,2.879,0;-2.0211,2.876,0;-1.5226,3.3775,0;6.1361,3.5598,0;5.4342,4.2721,0;5.4237,2.8579,0;4.7219,3.5702,0;6.1465,4.9739,0;6.8484,4.2616,0;2.6068,-.9996,0;7.5607,4.9635,0;

Duplicates DB12549_p0_t1;DB12549_p7_t0;DB12549_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12549_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12549_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12549_p0_t1.sdf

Formula	C₁₉H₂₂N₅O₃
MW	368.41
InChIKey	HZCWPKGYTCJSEB-BHTYJWHSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.6454
PSA	93.1
MR	109.053
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.79021
PM7_Total_Energy_ev	-4436.66204
PM7_Electronic_Energy_ev	-37437.93563
PM7_Dipole_Debye	18.78789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.898
PM7_LUMO_Energy_ev	-3.797
PM7_COSMO_Area_square_ang	360.44
PM7_COSMO_Volue_cubic_ang	432.7
PM7_Electron_Affinity_ev	3.797
PM7_Ionization_Energy_ev	10.898
PM7_Energy_Gap_ev	7.101
PM7_Global_Hardness_ev	3.5505
PM7_Global_Softness_ev	0.2816504717645402
PM7_Chemical_Potential_ev	-7.3475
PM7_Electronigativity_ev	7.3475
PM7_Back_Donation_Energy_ev	-0.887625
PM7_Electrophilicity_ev	7.602556858188987
OPENEYE_Name	3-(4-methoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)propyl-dimethyl-ammonium
SMILES	c1cc(c2c3c1n(nc3-c4cc(ccc4N2)OC)CCC[NH+](C)C)N(=O)=O
Canonical_SMILES	COc1ccc2c(c1)c1nn(c3c1c([nH]2)c(cc3)N(=O)=O)CCC[NH+](C)C
InChI	1/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3/p+1/fC19H22N5O3/h22H/q+1
InChI_3D	1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3/p+1
AuxInfo	1/1/N:14,15,16,17,4,2,1,3,19,18,5,12,7,9,8,11,6,13,10,22,20,24,21,23,25,26,27/E:(1,2)(25,26)/F:m/E:m/CRV:24.5/rA:49nCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d6;s2d7;s6;s3d10;s4d5;s6s7;;;;;s17;s17;d13;s8s18s20;s9s10;s11;s14s15s19;d23;d23;s12s16;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;s24;/rC:5.2226,1.0098,0;.8691,-.4983,0;5.223,.0004,0;;.8691,1.5157,0;3.4778,1.0036,0;1.7382,1.007,0;4.3519,1.5015,0;1.7395,0,0;3.4786,-.0002,0;4.3482,-.5018,0;0,1.007,0;2.6048,1.5144,0;6.5079,6.032,0;7.9221,6.0215,0;-1.5211,2.8775,0;5.7851,3.9159,0;5.0728,3.2141,0;6.4974,4.6178,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6073,-.4996,0;4.3472,-1.5018,0;7.2097,5.3197,0;5.2127,-2.0027,0;3.4806,-2.0009,0;-1.5181,1.8775,0;5.6544,1.2619,0;.8689,-.9983,0;5.6558,-.25,0;-.4326,-.2507,0;.8691,2.0157,0;6.1517,5.681,0;6.864,6.3829,0;6.157,6.3881,0;7.5711,6.3777,0;8.273,5.6654,0;8.2782,6.3724,0;-1.0211,2.879,0;-2.0211,2.876,0;-1.5226,3.3775,0;6.1361,3.5598,0;5.4342,4.2721,0;5.4237,2.8579,0;4.7219,3.5702,0;6.1465,4.9739,0;6.8484,4.2616,0;2.6068,-.9996,0;7.5607,4.9635,0;
Duplicates	DB12549_p0_t1;DB12549_p7_t0;DB12549_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12549_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12549_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12549_p0_t1.sdf