CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04189_s0_p7 (4495)

Formula C₉H₁₈N₄O₄

MW 246.27

InChIKey OHWCFZJEIHZWMN-BJWMKUHRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -6.49

logP -0.8539

PSA 155.28

MR 63.0425

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.92622

PM7_Total_Energy_ev -3274.37416

PM7_Electronic_Energy_ev -22845.14904

PM7_Dipole_Debye 4.54573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.86

PM7_LUMO_Energy_ev 0.229

PM7_COSMO_Area_square_ang 233.23

PM7_COSMO_Volue_cubic_ang 280.44

PM7_Electron_Affinity_ev -0.229

PM7_Ionization_Energy_ev 9.86

PM7_Energy_Gap_ev 10.089

PM7_Global_Hardness_ev 5.0445

PM7_Global_Softness_ev 0.19823570224997522

PM7_Chemical_Potential_ev -4.8155

PM7_Electronigativity_ev 4.8155

PM7_Back_Donation_Energy_ev -1.261125

PM7_Electrophilicity_ev 2.2984478392308456

OPENEYE_Name (2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(2-carboxylatoethylammonio)pentanoate

SMILES C(=O)(CC[NH2+]C(C(=O)[O-])CCCNC(=[NH2+])N)[O-]

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)O)[NH2+]CCC(=O)O

InChI 1/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/f/h12-13H,10-11H2

InChI_3D 1S/C9H19N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12-13H,1-5,10-11H2,(H,14,15)(H,16,17)/p+1/t6-/m0/s1

AuxInfo 1/1/N:5,6,4,8,7,9,1,2,3,10,11,13,12,14,16,15,17/E:(10,11)(14,15)(16,17)/F:m/E:m/rA:35cCCCCCCCCCN+NNN+OOO-O-HHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s4;s5;s2s6;d3;s3;s3s8;s7s9;d1;d2;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s10;s13;/rC:;-2.866,-2.9641,0;-5,-6.9282,0;-.5,-.866,0;-3,-5.1962,0;-2.5,-4.3301,0;-1,-1.7321,0;-3.5,-6.0622,0;-2,-3.4641,0;-5.5,-6.0622,0;-5.5,-7.7942,0;-4,-6.9282,0;-1.5,-2.5981,0;1,0,0;-3.7321,-3.4641,0;-.5,.866,0;-2.866,-1.9641,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.567,-3.7141,0;-5.25,-5.6292,0;-6,-7.7942,0;-5.25,-8.2272,0;-3.75,-7.3612,0;-1.933,-2.3481,0;-6,-6.0622,0;-1.067,-2.8481,0;

Duplicates DB04189_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04189_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04189_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04189_s0_p7.sdf

Formula	C₉H₁₈N₄O₄
MW	246.27
InChIKey	OHWCFZJEIHZWMN-BJWMKUHRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-6.49
logP	-0.8539
PSA	155.28
MR	63.0425
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.92622
PM7_Total_Energy_ev	-3274.37416
PM7_Electronic_Energy_ev	-22845.14904
PM7_Dipole_Debye	4.54573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.86
PM7_LUMO_Energy_ev	0.229
PM7_COSMO_Area_square_ang	233.23
PM7_COSMO_Volue_cubic_ang	280.44
PM7_Electron_Affinity_ev	-0.229
PM7_Ionization_Energy_ev	9.86
PM7_Energy_Gap_ev	10.089
PM7_Global_Hardness_ev	5.0445
PM7_Global_Softness_ev	0.19823570224997522
PM7_Chemical_Potential_ev	-4.8155
PM7_Electronigativity_ev	4.8155
PM7_Back_Donation_Energy_ev	-1.261125
PM7_Electrophilicity_ev	2.2984478392308456
OPENEYE_Name	(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(2-carboxylatoethylammonio)pentanoate
SMILES	C(=O)(CC[NH2+]C(C(=O)[O-])CCCNC(=[NH2+])N)[O-]
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)O)[NH2+]CCC(=O)O
InChI	1/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/f/h12-13H,10-11H2
InChI_3D	1S/C9H19N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12-13H,1-5,10-11H2,(H,14,15)(H,16,17)/p+1/t6-/m0/s1
AuxInfo	1/1/N:5,6,4,8,7,9,1,2,3,10,11,13,12,14,16,15,17/E:(10,11)(14,15)(16,17)/F:m/E:m/rA:35cCCCCCCCCCN+NNN+OOO-O-HHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s4;s5;s2s6;d3;s3;s3s8;s7s9;d1;d2;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s10;s13;/rC:;-2.866,-2.9641,0;-5,-6.9282,0;-.5,-.866,0;-3,-5.1962,0;-2.5,-4.3301,0;-1,-1.7321,0;-3.5,-6.0622,0;-2,-3.4641,0;-5.5,-6.0622,0;-5.5,-7.7942,0;-4,-6.9282,0;-1.5,-2.5981,0;1,0,0;-3.7321,-3.4641,0;-.5,.866,0;-2.866,-1.9641,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.567,-3.7141,0;-5.25,-5.6292,0;-6,-7.7942,0;-5.25,-8.2272,0;-3.75,-7.3612,0;-1.933,-2.3481,0;-6,-6.0622,0;-1.067,-2.8481,0;
Duplicates	DB04189_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04189_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04189_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04189_s0_p7.sdf