CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06193_p7 (5704)

Formula C₁₇H₂₁N₅O₂

MW 327.39

InChIKey PEZPMAYDXJQYRV-AHRDGLLSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP -0.6894

PSA 126.37

MR 93.6996

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 350.9201

PM7_Total_Energy_ev -3876.72436

PM7_Electronic_Energy_ev -29912.30146

PM7_Dipole_Debye 28.70527

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.558

PM7_LUMO_Energy_ev -6.101

PM7_COSMO_Area_square_ang 349.23

PM7_COSMO_Volue_cubic_ang 379.81

PM7_Electron_Affinity_ev 6.101

PM7_Ionization_Energy_ev 12.558

PM7_Energy_Gap_ev 6.457

PM7_Global_Hardness_ev 3.2285

PM7_Global_Softness_ev 0.30974136595942386

PM7_Chemical_Potential_ev -9.3295

PM7_Electronigativity_ev 9.3295

PM7_Back_Donation_Energy_ev -0.807125

PM7_Electrophilicity_ev 13.479877690878117

OPENEYE_Name 2-[[6-(2-azaniumylethylamino)-5,10-dioxo-benzo[g]isoquinolin-9-yl]amino]ethylammonium

SMILES c1cc(c2c(c1NCC[NH3+])C(=O)c3ccncc3C2=O)NCC[NH3+]

Canonical_SMILES [NH3+]CCNc1ccc(c2c1C(=O)c1cnccc1C2=O)NCC[NH3+]

InChI 1/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2/p+2/fC17H21N5O2/h18-19H/q+2

InChI_3D 1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2/p+2

AuxInfo 1/1/N:1,2,3,14,15,4,16,17,5,6,7,10,11,8,9,12,13,19,20,18,21,22,23,24/F:m/rA:45nCCCCCCCCCCCCCCCCCNN+N+NNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s3;s5d6;;s8;s1d8;s2d9;s6s8;s7s9;;;s14;s15;s4d5;s14;s15;s10s16;s11s17;d12;d13;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s19;s20;/rC:;.0004,-1.0081,0;-4.3475,.505,0;-5.2154,-.0028,0;-4.3475,-1.5062,0;-3.4796,-.0028,0;-3.4783,-1.0084,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;-.8739,.5065,0;-.8732,-1.5097,0;-2.6142,.5039,0;-2.6116,-1.5073,0;.8547,2.5095,0;.8568,-3.5115,0;-.0105,2.008,0;-.0087,-3.0106,0;-5.2154,-1.0084,0;1.7198,3.011,0;1.7223,-4.0124,0;-.8756,1.5065,0;-.8742,-2.5097,0;-2.6169,1.5039,0;-2.6126,-2.5073,0;.4332,.2497,0;.4332,-1.2585,0;-4.3475,1.005,0;-5.6491,.2459,0;-4.3477,-2.0062,0;1.1054,2.0769,0;.6039,2.9421,0;1.1072,-3.0787,0;.6063,-3.9442,0;-.2612,2.4406,0;.2403,1.5754,0;-.2592,-3.4433,0;.2417,-2.5778,0;1.4691,3.4436,0;1.9706,2.5784,0;1.9727,-3.5796,0;1.4718,-4.4451,0;-1.3091,1.7557,0;-1.3075,-2.7593,0;2.1524,3.2617,0;2.1551,-4.2628,0;

Duplicates DB06193_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06193_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06193_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06193_p7.sdf

Formula	C₁₇H₂₁N₅O₂
MW	327.39
InChIKey	PEZPMAYDXJQYRV-AHRDGLLSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	-0.6894
PSA	126.37
MR	93.6996
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	350.9201
PM7_Total_Energy_ev	-3876.72436
PM7_Electronic_Energy_ev	-29912.30146
PM7_Dipole_Debye	28.70527
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.558
PM7_LUMO_Energy_ev	-6.101
PM7_COSMO_Area_square_ang	349.23
PM7_COSMO_Volue_cubic_ang	379.81
PM7_Electron_Affinity_ev	6.101
PM7_Ionization_Energy_ev	12.558
PM7_Energy_Gap_ev	6.457
PM7_Global_Hardness_ev	3.2285
PM7_Global_Softness_ev	0.30974136595942386
PM7_Chemical_Potential_ev	-9.3295
PM7_Electronigativity_ev	9.3295
PM7_Back_Donation_Energy_ev	-0.807125
PM7_Electrophilicity_ev	13.479877690878117
OPENEYE_Name	2-[[6-(2-azaniumylethylamino)-5,10-dioxo-benzo[g]isoquinolin-9-yl]amino]ethylammonium
SMILES	c1cc(c2c(c1NCC[NH3+])C(=O)c3ccncc3C2=O)NCC[NH3+]
Canonical_SMILES	[NH3+]CCNc1ccc(c2c1C(=O)c1cnccc1C2=O)NCC[NH3+]
InChI	1/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2/p+2/fC17H21N5O2/h18-19H/q+2
InChI_3D	1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2/p+2
AuxInfo	1/1/N:1,2,3,14,15,4,16,17,5,6,7,10,11,8,9,12,13,19,20,18,21,22,23,24/F:m/rA:45nCCCCCCCCCCCCCCCCCNN+N+NNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s3;s5d6;;s8;s1d8;s2d9;s6s8;s7s9;;;s14;s15;s4d5;s14;s15;s10s16;s11s17;d12;d13;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s19;s20;/rC:;.0004,-1.0081,0;-4.3475,.505,0;-5.2154,-.0028,0;-4.3475,-1.5062,0;-3.4796,-.0028,0;-3.4783,-1.0084,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;-.8739,.5065,0;-.8732,-1.5097,0;-2.6142,.5039,0;-2.6116,-1.5073,0;.8547,2.5095,0;.8568,-3.5115,0;-.0105,2.008,0;-.0087,-3.0106,0;-5.2154,-1.0084,0;1.7198,3.011,0;1.7223,-4.0124,0;-.8756,1.5065,0;-.8742,-2.5097,0;-2.6169,1.5039,0;-2.6126,-2.5073,0;.4332,.2497,0;.4332,-1.2585,0;-4.3475,1.005,0;-5.6491,.2459,0;-4.3477,-2.0062,0;1.1054,2.0769,0;.6039,2.9421,0;1.1072,-3.0787,0;.6063,-3.9442,0;-.2612,2.4406,0;.2403,1.5754,0;-.2592,-3.4433,0;.2417,-2.5778,0;1.4691,3.4436,0;1.9706,2.5784,0;1.9727,-3.5796,0;1.4718,-4.4451,0;-1.3091,1.7557,0;-1.3075,-2.7593,0;2.1524,3.2617,0;2.1551,-4.2628,0;
Duplicates	DB06193_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06193_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06193_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06193_p7.sdf