CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04820 (5149)

Formula C₁₆H₁₈N₄O₂

MW 298.34

InChIKey NOIIUHRQUVNIDD-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.1952

PSA 83.12

MR 81.9446

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.06211

PM7_Total_Energy_ev -3542.7777

PM7_Electronic_Energy_ev -23595.86259

PM7_Dipole_Debye 4.38656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 345.76

PM7_COSMO_Volue_cubic_ang 364.53

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 3.1545244711366083

OPENEYE_Name ~{N}-benzyl-3-[2-(pyridine-4-carbonyl)hydrazino]propanamide

SMILES c1ccc(cc1)CNC(=O)CCNNC(=O)c2ccncc2

Canonical_SMILES O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1

InChI 1/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)/f/h18,20H

InChI_3D 1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,15,8,9,16,14,11,10,13,12,17,19,20,18,22,21/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s10;;s11;s13;s15;s8d9;s12;s13s14;s16s18;d12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s18;s19;s20;/rC:7.8032,-5.5052,0;6.9386,-6.0077,0;7.8061,-4.5052,0;6.0681,-5.5051,0;6.9356,-4.0026,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;6.0622,-4.5,0;0,-1,0;3.4641,-4,0;5.1962,-4,0;2.5981,-3.5,0;1.7321,-3,0;0,2.0104,0;.866,-1.5,0;4.3301,-3.5,0;.866,-2.5,0;-.866,-1.5,0;3.4641,-5,0;8.2362,-5.7552,0;6.9394,-6.5077,0;8.2395,-4.2558,0;5.6358,-5.7564,0;6.9371,-3.5026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9462,-4.433,0;5.4462,-3.567,0;2.3481,-3.933,0;2.8481,-3.067,0;1.4821,-3.433,0;1.9821,-2.567,0;1.299,-1.25,0;4.3301,-3,0;.433,-2.75,0;

Duplicates DB04820

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04820.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04820.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04820.sdf

Formula	C₁₆H₁₈N₄O₂
MW	298.34
InChIKey	NOIIUHRQUVNIDD-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.1952
PSA	83.12
MR	81.9446
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.06211
PM7_Total_Energy_ev	-3542.7777
PM7_Electronic_Energy_ev	-23595.86259
PM7_Dipole_Debye	4.38656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	345.76
PM7_COSMO_Volue_cubic_ang	364.53
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	3.1545244711366083
OPENEYE_Name	~{N}-benzyl-3-[2-(pyridine-4-carbonyl)hydrazino]propanamide
SMILES	c1ccc(cc1)CNC(=O)CCNNC(=O)c2ccncc2
Canonical_SMILES	O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1
InChI	1/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)/f/h18,20H
InChI_3D	1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,15,8,9,16,14,11,10,13,12,17,19,20,18,22,21/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s10;;s11;s13;s15;s8d9;s12;s13s14;s16s18;d12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s18;s19;s20;/rC:7.8032,-5.5052,0;6.9386,-6.0077,0;7.8061,-4.5052,0;6.0681,-5.5051,0;6.9356,-4.0026,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;6.0622,-4.5,0;0,-1,0;3.4641,-4,0;5.1962,-4,0;2.5981,-3.5,0;1.7321,-3,0;0,2.0104,0;.866,-1.5,0;4.3301,-3.5,0;.866,-2.5,0;-.866,-1.5,0;3.4641,-5,0;8.2362,-5.7552,0;6.9394,-6.5077,0;8.2395,-4.2558,0;5.6358,-5.7564,0;6.9371,-3.5026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9462,-4.433,0;5.4462,-3.567,0;2.3481,-3.933,0;2.8481,-3.067,0;1.4821,-3.433,0;1.9821,-2.567,0;1.299,-1.25,0;4.3301,-3,0;.433,-2.75,0;
Duplicates	DB04820
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04820.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04820.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04820.sdf