CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03892_p0_t1 (4189)

Formula C₉H₁₉N₄O₂

MW 215.27

InChIKey ZPQWZDPOLXVMOU-XMUIEOHANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.32

logP -0.1426

PSA 126.84

MR 60.7967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.14405

PM7_Total_Energy_ev -2690.50656

PM7_Electronic_Energy_ev -17442.30848

PM7_Dipole_Debye 9.03758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.825

PM7_LUMO_Energy_ev -2.809

PM7_COSMO_Area_square_ang 251.8

PM7_COSMO_Volue_cubic_ang 271.74

PM7_Electron_Affinity_ev 2.809

PM7_Ionization_Energy_ev 12.825

PM7_Energy_Gap_ev 10.016

PM7_Global_Hardness_ev 5.008

PM7_Global_Softness_ev 0.19968051118210864

PM7_Chemical_Potential_ev -7.817

PM7_Electronigativity_ev 7.817

PM7_Back_Donation_Energy_ev -1.252

PM7_Electrophilicity_ev 6.100787639776358

OPENEYE_Name (2~{S})-5-[[(~{E})-allyliminio(amino)methyl]amino]-2-azaniumyl-pentanoate

SMILES C=CC[NH+]=C(N)NCCCC(C(=O)[O-])[NH3+]

Canonical_SMILES N/C(=[NH]CC=C)/NCCC[C@H]([NH3+])C(=O)O

InChI 1/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/p+1/fC9H19N4O2/h10,12-13H,11H2/q+1

InChI_3D 1S/C9H19N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7,12-13H,1,3-6,10-11H2,(H,14,15)/p+1/b12-9+/t7-/m0/s1

AuxInfo 1/1/N:1,2,6,7,5,8,9,3,4,13,10,12,11,14,15/E:(14,15)/F:m/E:m/rA:34cCCCCCCCCCNNN+N+O-OHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;;s6;s6;s3s7;s4;s4s8;w4s5;s9;s3;d3;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s13;s13;s13;/rC:;1,0,0;7.5,1.5981,0;3,1.7321,0;1.5,.866,0;5.5,2.5981,0;6.5,2.5981,0;4.5,2.5981,0;7.5,2.5981,0;3.5,.866,0;3.5,2.5981,0;2,1.7321,0;8.5,2.5981,0;8.366,1.0981,0;6.634,1.0981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;5.5,2.0981,0;5.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;7.5,3.0981,0;3.25,.433,0;4,.866,0;3.25,3.0311,0;1.75,2.1651,0;8.5,3.0981,0;8.5,2.0981,0;9,2.5981,0;

Duplicates DB03892_p0_t1;DB03892_p7_t0;DB03892_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03892_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03892_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03892_p0_t1.sdf

Formula	C₉H₁₉N₄O₂
MW	215.27
InChIKey	ZPQWZDPOLXVMOU-XMUIEOHANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.32
logP	-0.1426
PSA	126.84
MR	60.7967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.14405
PM7_Total_Energy_ev	-2690.50656
PM7_Electronic_Energy_ev	-17442.30848
PM7_Dipole_Debye	9.03758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.825
PM7_LUMO_Energy_ev	-2.809
PM7_COSMO_Area_square_ang	251.8
PM7_COSMO_Volue_cubic_ang	271.74
PM7_Electron_Affinity_ev	2.809
PM7_Ionization_Energy_ev	12.825
PM7_Energy_Gap_ev	10.016
PM7_Global_Hardness_ev	5.008
PM7_Global_Softness_ev	0.19968051118210864
PM7_Chemical_Potential_ev	-7.817
PM7_Electronigativity_ev	7.817
PM7_Back_Donation_Energy_ev	-1.252
PM7_Electrophilicity_ev	6.100787639776358
OPENEYE_Name	(2~{S})-5-[[(~{E})-allyliminio(amino)methyl]amino]-2-azaniumyl-pentanoate
SMILES	C=CC[NH+]=C(N)NCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	N/C(=[NH]CC=C)/NCCC[C@H]([NH3+])C(=O)O
InChI	1/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/p+1/fC9H19N4O2/h10,12-13H,11H2/q+1
InChI_3D	1S/C9H19N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7,12-13H,1,3-6,10-11H2,(H,14,15)/p+1/b12-9+/t7-/m0/s1
AuxInfo	1/1/N:1,2,6,7,5,8,9,3,4,13,10,12,11,14,15/E:(14,15)/F:m/E:m/rA:34cCCCCCCCCCNNN+N+O-OHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;;s6;s6;s3s7;s4;s4s8;w4s5;s9;s3;d3;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s13;s13;s13;/rC:;1,0,0;7.5,1.5981,0;3,1.7321,0;1.5,.866,0;5.5,2.5981,0;6.5,2.5981,0;4.5,2.5981,0;7.5,2.5981,0;3.5,.866,0;3.5,2.5981,0;2,1.7321,0;8.5,2.5981,0;8.366,1.0981,0;6.634,1.0981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;5.5,2.0981,0;5.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;7.5,3.0981,0;3.25,.433,0;4,.866,0;3.25,3.0311,0;1.75,2.1651,0;8.5,3.0981,0;8.5,2.0981,0;9,2.5981,0;
Duplicates	DB03892_p0_t1;DB03892_p7_t0;DB03892_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03892_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03892_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03892_p0_t1.sdf