CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06045_p7 (5634)

Formula C₁₃H₂₀N₃O₆

MW 314.32

InChIKey BUSXWGRAOZQTEY-SVPRNOFONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.67

logP -1.6276

PSA 151.65

MR 80.0504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.794

PM7_Total_Energy_ev -4200.15865

PM7_Electronic_Energy_ev -33107.47389

PM7_Dipole_Debye 11.6974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.435

PM7_LUMO_Energy_ev 3.088

PM7_COSMO_Area_square_ang 277.24

PM7_COSMO_Volue_cubic_ang 355.25

PM7_Electron_Affinity_ev -3.088

PM7_Ionization_Energy_ev 5.435

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -1.1735

PM7_Electronigativity_ev 1.1735

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 0.1615748269388713

OPENEYE_Name (2~{S})-2-[[(2~{S})-1-(2-azaniumylacetyl)-2-methyl-pyrrolidine-2-carbonyl]amino]pentanedioate

SMILES C(=O)(C1(CCCN1C(=O)C[NH3+])C)NC(C(=O)[O-])CCC(=O)[O-]

Canonical_SMILES [NH3+]CC(=O)N1CCC[C@@]1(C)C(=O)N[C@H](C(=O)O)CCC(=O)O

InChI 1/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/p-1/fC13H20N3O6/h14-15H/q-1

InChI_3D 1S/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/p+1/t8-,13-/m0/s1

AuxInfo 1/1/N:9,5,12,11,6,7,10,13,2,3,4,1,8,15,16,14,18,19,21,20,22,17/E:(18,19)(20,21)/F:m/E:m/rA:42cCCCCCCCCCCCCCNN+NOOOOO-O-HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s8;s2;s3;s11;s4s12;s2s7s8;s10;s1s13;d1;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s15;/rC:2.9108,.2372,0;.4981,3.2926,0;6.6649,-2.3908,0;3.5181,-2.0786,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.8142,1.8173,0;-.3687,3.7913,0;5.7521,-1.9824,0;4.8392,-1.5741,0;3.9264,-1.1658,0;.5008,1.5426,0;-1.2355,4.2899,0;3.0136,-.7575,0;3.7208,.8236,0;1.3634,3.7939,0;7.4749,-1.8044,0;4.1045,-2.8887,0;6.7677,-3.3855,0;2.5234,-2.1814,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;-.618,3.3579,0;-.1193,4.2247,0;5.9562,-1.526,0;5.5479,-2.4389,0;5.0434,-1.1177,0;4.6351,-2.0305,0;4.1306,-.7094,0;-1.4848,3.8566,0;-.9861,4.7233,0;2.6085,-1.0507,0;-1.6688,4.5393,0;

Duplicates DB06045_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06045_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06045_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06045_p7.sdf

Formula	C₁₃H₂₀N₃O₆
MW	314.32
InChIKey	BUSXWGRAOZQTEY-SVPRNOFONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.67
logP	-1.6276
PSA	151.65
MR	80.0504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.794
PM7_Total_Energy_ev	-4200.15865
PM7_Electronic_Energy_ev	-33107.47389
PM7_Dipole_Debye	11.6974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.435
PM7_LUMO_Energy_ev	3.088
PM7_COSMO_Area_square_ang	277.24
PM7_COSMO_Volue_cubic_ang	355.25
PM7_Electron_Affinity_ev	-3.088
PM7_Ionization_Energy_ev	5.435
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-1.1735
PM7_Electronigativity_ev	1.1735
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	0.1615748269388713
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-(2-azaniumylacetyl)-2-methyl-pyrrolidine-2-carbonyl]amino]pentanedioate
SMILES	C(=O)(C1(CCCN1C(=O)C[NH3+])C)NC(C(=O)[O-])CCC(=O)[O-]
Canonical_SMILES	[NH3+]CC(=O)N1CCC[C@@]1(C)C(=O)N[C@H](C(=O)O)CCC(=O)O
InChI	1/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/p-1/fC13H20N3O6/h14-15H/q-1
InChI_3D	1S/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/p+1/t8-,13-/m0/s1
AuxInfo	1/1/N:9,5,12,11,6,7,10,13,2,3,4,1,8,15,16,14,18,19,21,20,22,17/E:(18,19)(20,21)/F:m/E:m/rA:42cCCCCCCCCCCCCCNN+NOOOOO-O-HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s8;s2;s3;s11;s4s12;s2s7s8;s10;s1s13;d1;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s15;/rC:2.9108,.2372,0;.4981,3.2926,0;6.6649,-2.3908,0;3.5181,-2.0786,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.8142,1.8173,0;-.3687,3.7913,0;5.7521,-1.9824,0;4.8392,-1.5741,0;3.9264,-1.1658,0;.5008,1.5426,0;-1.2355,4.2899,0;3.0136,-.7575,0;3.7208,.8236,0;1.3634,3.7939,0;7.4749,-1.8044,0;4.1045,-2.8887,0;6.7677,-3.3855,0;2.5234,-2.1814,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;-.618,3.3579,0;-.1193,4.2247,0;5.9562,-1.526,0;5.5479,-2.4389,0;5.0434,-1.1177,0;4.6351,-2.0305,0;4.1306,-.7094,0;-1.4848,3.8566,0;-.9861,4.7233,0;2.6085,-1.0507,0;-1.6688,4.5393,0;
Duplicates	DB06045_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06045_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06045_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06045_p7.sdf