CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11438_p7 (9192)

Formula C₁₁H₁₆ClN₄O₂

MW 271.73

InChIKey CFRPSFYHXJZSBI-LOHWONISNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 1.3489

PSA 75.18

MR 72.8344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.52216

PM7_Total_Energy_ev -3158.22532

PM7_Electronic_Energy_ev -21465.00136

PM7_Dipole_Debye 14.36566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.283

PM7_LUMO_Energy_ev -4.99

PM7_COSMO_Area_square_ang 278.51

PM7_COSMO_Volue_cubic_ang 320.17

PM7_Electron_Affinity_ev 4.99

PM7_Ionization_Energy_ev 13.283

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -9.1365

PM7_Electronigativity_ev 9.1365

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 10.065794314482094

OPENEYE_Name (~{R})-(6-chloro-3-pyridyl)methyl-ethyl-[(~{E})-1-(methylamino)-2-nitro-vinyl]ammonium

SMILES c1cc(ncc1C[NH+](C(=CN(=O)=O)NC)CC)Cl

Canonical_SMILES CN/C(=CN(=O)=O)/[NH+](Cc1ccc(nc1)Cl)CC

InChI 1/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/p+1/fC11H16ClN4O2/h15H/q+1

InChI_3D 1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/p+1/b11-8+

AuxInfo 1/1/N:8,9,11,1,2,3,10,6,4,5,7,18,13,12,15,14,16,17/E:(17,18)/F:m/E:m/CRV:16.5/rA:34cCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;w6;;;s4;s8;s3d5;s7s9;s6;s7s10s11;d14;d14;s5;s1;s2;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.5956,-2.2371,0;2.0968,-1.3703,0;4.3287,-1.5075,0;.5956,-2.2342,0;1.7328,-.0038,0;3.4634,-1.0063,0;0,2.0104,0;1.0968,-1.3689,0;2.0943,-3.1024,0;2.5981,-.505,0;1.0943,-3.1009,0;2.5931,-3.9691,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0956,-2.2378,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;1.0282,-2.4848,0;.345,-2.6668,0;.1629,-1.9835,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;.8475,-.9355,0;2.8487,-.0724,0;

Duplicates DB11438_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11438_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11438_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11438_p7.sdf

Formula	C₁₁H₁₆ClN₄O₂
MW	271.73
InChIKey	CFRPSFYHXJZSBI-LOHWONISNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	1.3489
PSA	75.18
MR	72.8344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.52216
PM7_Total_Energy_ev	-3158.22532
PM7_Electronic_Energy_ev	-21465.00136
PM7_Dipole_Debye	14.36566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.283
PM7_LUMO_Energy_ev	-4.99
PM7_COSMO_Area_square_ang	278.51
PM7_COSMO_Volue_cubic_ang	320.17
PM7_Electron_Affinity_ev	4.99
PM7_Ionization_Energy_ev	13.283
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-9.1365
PM7_Electronigativity_ev	9.1365
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	10.065794314482094
OPENEYE_Name	(~{R})-(6-chloro-3-pyridyl)methyl-ethyl-[(~{E})-1-(methylamino)-2-nitro-vinyl]ammonium
SMILES	c1cc(ncc1C[NH+](C(=CN(=O)=O)NC)CC)Cl
Canonical_SMILES	CN/C(=CN(=O)=O)/[NH+](Cc1ccc(nc1)Cl)CC
InChI	1/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/p+1/fC11H16ClN4O2/h15H/q+1
InChI_3D	1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/p+1/b11-8+
AuxInfo	1/1/N:8,9,11,1,2,3,10,6,4,5,7,18,13,12,15,14,16,17/E:(17,18)/F:m/E:m/CRV:16.5/rA:34cCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;w6;;;s4;s8;s3d5;s7s9;s6;s7s10s11;d14;d14;s5;s1;s2;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.5956,-2.2371,0;2.0968,-1.3703,0;4.3287,-1.5075,0;.5956,-2.2342,0;1.7328,-.0038,0;3.4634,-1.0063,0;0,2.0104,0;1.0968,-1.3689,0;2.0943,-3.1024,0;2.5981,-.505,0;1.0943,-3.1009,0;2.5931,-3.9691,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0956,-2.2378,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;1.0282,-2.4848,0;.345,-2.6668,0;.1629,-1.9835,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;.8475,-.9355,0;2.8487,-.0724,0;
Duplicates	DB11438_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11438_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11438_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11438_p7.sdf