CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05633_p7 (5525)

Formula C₁₂H₁₈N₃O₆

MW 300.29

InChIKey JJGBXTYGTKWGAT-BLBZRBDANA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 41

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 -4.06

logP -2.0177

PSA 151.65

MR 75.2054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.0159

PM7_Total_Energy_ev -4049.58472

PM7_Electronic_Energy_ev -29726.17847

PM7_Dipole_Debye 19.13805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.029

PM7_LUMO_Energy_ev 2.264

PM7_COSMO_Area_square_ang 276.54

PM7_COSMO_Volue_cubic_ang 335.8

PM7_Electron_Affinity_ev -2.264

PM7_Ionization_Energy_ev 5.029

PM7_Energy_Gap_ev 7.293

PM7_Global_Hardness_ev 3.6465

PM7_Global_Softness_ev 0.2742355683532154

PM7_Chemical_Potential_ev -1.3825

PM7_Electronigativity_ev 1.3825

PM7_Back_Donation_Energy_ev -0.911625

PM7_Electrophilicity_ev 0.26207407788290144

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

SMILES C(=O)(C1CCCN1C(=O)C[NH3+])NC(C(=O)[O-])CCC(=O)[O-]

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

InChI 1/C12H19N3O6/c13-6-9(16)15-5-1-2-8(15)11(19)14-7(12(20)21)3-4-10(17)18/h7-8H,1-6,13H2,(H,14,19)(H,17,18)(H,20,21)/p-1/fC12H18N3O6/h13-14H/q-1

InChI_3D 1S/C12H19N3O6/c13-6-9(16)15-5-1-2-8(15)11(19)14-7(12(20)21)3-4-10(17)18/h7-8H,1-6,13H2,(H,14,19)(H,17,18)(H,20,21)/p+1/t7-,8-/m0/s1

AuxInfo 1/1/N:5,6,11,10,7,9,12,8,2,3,1,4,14,15,13,17,18,20,16,19,21/E:(17,18)(20,21)/F:m/E:m/rA:39cCCCCCCCCCCCCNN+NOOOOO-O-HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2;s3;s10;s4s11;s2s7s8;s9;s1s12;d1;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s14;/rC:2.9108,.2372,0;.4993,2.5426,0;7.3721,-.8097,0;5.042,1.3281,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;6.4593,-.4014,0;5.5465,.007,0;4.6336,.4153,0;.5008,1.5426,0;-1.2343,3.54,0;3.7208,.8236,0;3.0136,-.7575,0;1.3645,3.0439,0;7.4749,-1.8044,0;6.0367,1.4309,0;8.1822,-.2233,0;4.4556,2.1382,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.6169,2.6079,0;-.1182,3.4747,0;6.2551,-.8578,0;6.6635,.0551,0;5.3423,-.4495,0;5.7506,.4634,0;4.4295,-.0411,0;-1.4836,3.1066,0;-.985,3.9733,0;3.6694,1.321,0;-1.6677,3.7893,0;

Duplicates DB05633_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05633_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05633_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05633_p7.sdf

Formula	C₁₂H₁₈N₃O₆
MW	300.29
InChIKey	JJGBXTYGTKWGAT-BLBZRBDANA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	41
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	-4.06
logP	-2.0177
PSA	151.65
MR	75.2054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.0159
PM7_Total_Energy_ev	-4049.58472
PM7_Electronic_Energy_ev	-29726.17847
PM7_Dipole_Debye	19.13805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.029
PM7_LUMO_Energy_ev	2.264
PM7_COSMO_Area_square_ang	276.54
PM7_COSMO_Volue_cubic_ang	335.8
PM7_Electron_Affinity_ev	-2.264
PM7_Ionization_Energy_ev	5.029
PM7_Energy_Gap_ev	7.293
PM7_Global_Hardness_ev	3.6465
PM7_Global_Softness_ev	0.2742355683532154
PM7_Chemical_Potential_ev	-1.3825
PM7_Electronigativity_ev	1.3825
PM7_Back_Donation_Energy_ev	-0.911625
PM7_Electrophilicity_ev	0.26207407788290144
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-(2-azaniumylacetyl)pyrrolidine-2-carbonyl]amino]pentanedioate
SMILES	C(=O)(C1CCCN1C(=O)C[NH3+])NC(C(=O)[O-])CCC(=O)[O-]
Canonical_SMILES	[NH3+]CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCC(=O)O
InChI	1/C12H19N3O6/c13-6-9(16)15-5-1-2-8(15)11(19)14-7(12(20)21)3-4-10(17)18/h7-8H,1-6,13H2,(H,14,19)(H,17,18)(H,20,21)/p-1/fC12H18N3O6/h13-14H/q-1
InChI_3D	1S/C12H19N3O6/c13-6-9(16)15-5-1-2-8(15)11(19)14-7(12(20)21)3-4-10(17)18/h7-8H,1-6,13H2,(H,14,19)(H,17,18)(H,20,21)/p+1/t7-,8-/m0/s1
AuxInfo	1/1/N:5,6,11,10,7,9,12,8,2,3,1,4,14,15,13,17,18,20,16,19,21/E:(17,18)(20,21)/F:m/E:m/rA:39cCCCCCCCCCCCCNN+NOOOOO-O-HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2;s3;s10;s4s11;s2s7s8;s9;s1s12;d1;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s14;/rC:2.9108,.2372,0;.4993,2.5426,0;7.3721,-.8097,0;5.042,1.3281,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;6.4593,-.4014,0;5.5465,.007,0;4.6336,.4153,0;.5008,1.5426,0;-1.2343,3.54,0;3.7208,.8236,0;3.0136,-.7575,0;1.3645,3.0439,0;7.4749,-1.8044,0;6.0367,1.4309,0;8.1822,-.2233,0;4.4556,2.1382,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.6169,2.6079,0;-.1182,3.4747,0;6.2551,-.8578,0;6.6635,.0551,0;5.3423,-.4495,0;5.7506,.4634,0;4.4295,-.0411,0;-1.4836,3.1066,0;-.985,3.9733,0;3.6694,1.321,0;-1.6677,3.7893,0;
Duplicates	DB05633_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05633_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05633_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05633_p7.sdf