CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05633_p0 (5524)

Formula C₁₂H₁₉N₃O₆

MW 301.3

InChIKey JJGBXTYGTKWGAT-GHYBZFDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.48

logP -0.6006

PSA 150.03

MR 73.9477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.92734

PM7_Total_Energy_ev -4062.52518

PM7_Electronic_Energy_ev -29297.24332

PM7_Dipole_Debye 5.51988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.879

PM7_LUMO_Energy_ev 0.485

PM7_COSMO_Area_square_ang 293.98

PM7_COSMO_Volue_cubic_ang 353.45

PM7_Electron_Affinity_ev -0.485

PM7_Ionization_Energy_ev 9.879

PM7_Energy_Gap_ev 10.364

PM7_Global_Hardness_ev 5.182

PM7_Global_Softness_ev 0.19297568506368198

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -1.2955

PM7_Electrophilicity_ev 2.1286963527595524

OPENEYE_Name (2~{S})-2-[[(2~{S})-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid

SMILES C(=O)(C1CCCN1C(=O)CN)NC(C(=O)O)CCC(=O)O

Canonical_SMILES NCC(=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)/f/h14,17,20H

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)/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:5,6,11,10,7,9,12,8,2,3,1,4,14,15,13,17,20,18,16,21,19/rA:40cCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHH/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;s20;s21;/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;-1.6669,3.2893,0;-1.2351,4.0399,0;3.6694,1.321,0;8.6386,-.4275,0;4.6597,2.5946,0;

Duplicates DB05633_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05633_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05633_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05633_p0.sdf

Formula	C₁₂H₁₉N₃O₆
MW	301.3
InChIKey	JJGBXTYGTKWGAT-GHYBZFDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.48
logP	-0.6006
PSA	150.03
MR	73.9477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.92734
PM7_Total_Energy_ev	-4062.52518
PM7_Electronic_Energy_ev	-29297.24332
PM7_Dipole_Debye	5.51988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.879
PM7_LUMO_Energy_ev	0.485
PM7_COSMO_Area_square_ang	293.98
PM7_COSMO_Volue_cubic_ang	353.45
PM7_Electron_Affinity_ev	-0.485
PM7_Ionization_Energy_ev	9.879
PM7_Energy_Gap_ev	10.364
PM7_Global_Hardness_ev	5.182
PM7_Global_Softness_ev	0.19297568506368198
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-1.2955
PM7_Electrophilicity_ev	2.1286963527595524
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILES	C(=O)(C1CCCN1C(=O)CN)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	NCC(=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)/f/h14,17,20H
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)/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:5,6,11,10,7,9,12,8,2,3,1,4,14,15,13,17,20,18,16,21,19/rA:40cCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHH/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;s20;s21;/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;-1.6669,3.2893,0;-1.2351,4.0399,0;3.6694,1.321,0;8.6386,-.4275,0;4.6597,2.5946,0;
Duplicates	DB05633_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05633_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05633_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05633_p0.sdf