CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00155_p0 (67)

Formula C₆H₁₃N₃O₃

MW 175.19

InChIKey RHGKLRLOHDJJDR-YBWGGGQZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.48

logP 0.6383

PSA 118.44

MR 41.5333

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.98555

PM7_Total_Energy_ev -2358.04986

PM7_Electronic_Energy_ev -12298.06578

PM7_Dipole_Debye 4.99497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.808

PM7_LUMO_Energy_ev 0.396

PM7_COSMO_Area_square_ang 208.12

PM7_COSMO_Volue_cubic_ang 214.07

PM7_Electron_Affinity_ev -0.396

PM7_Ionization_Energy_ev 9.808

PM7_Energy_Gap_ev 10.204

PM7_Global_Hardness_ev 5.102

PM7_Global_Softness_ev 0.1960015680125441

PM7_Chemical_Potential_ev -4.706

PM7_Electronigativity_ev 4.706

PM7_Back_Donation_Energy_ev -1.2755

PM7_Electrophilicity_ev 2.1703680909447276

OPENEYE_Name (2~{S})-2-amino-5-ureido-pentanoic acid

SMILES C(=O)(C(CCCNC(=O)N)N)O

Canonical_SMILES NC(=O)NCCC[C@@H](C(=O)O)N

InChI 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/f/h9-10H,8H2

InChI_3D 1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,8,7,9,10,12,11/E:(10,11)/F:3,4,5,6,1,2,8,7,9,12,10,11/rA:25cCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;s6;s2s5;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s12;/rC:;-2,-5.1962,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-2.5,-6.0622,0;.366,-1.366,0;-2.5,-4.3301,0;1,0,0;-1,-5.1962,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-2.25,-6.4952,0;-3,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-3,-4.3301,0;-.25,1.299,0;

Duplicates DB00155_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00155_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00155_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00155_p0.sdf

Formula	C₆H₁₃N₃O₃
MW	175.19
InChIKey	RHGKLRLOHDJJDR-YBWGGGQZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.48
logP	0.6383
PSA	118.44
MR	41.5333
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.98555
PM7_Total_Energy_ev	-2358.04986
PM7_Electronic_Energy_ev	-12298.06578
PM7_Dipole_Debye	4.99497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.808
PM7_LUMO_Energy_ev	0.396
PM7_COSMO_Area_square_ang	208.12
PM7_COSMO_Volue_cubic_ang	214.07
PM7_Electron_Affinity_ev	-0.396
PM7_Ionization_Energy_ev	9.808
PM7_Energy_Gap_ev	10.204
PM7_Global_Hardness_ev	5.102
PM7_Global_Softness_ev	0.1960015680125441
PM7_Chemical_Potential_ev	-4.706
PM7_Electronigativity_ev	4.706
PM7_Back_Donation_Energy_ev	-1.2755
PM7_Electrophilicity_ev	2.1703680909447276
OPENEYE_Name	(2~{S})-2-amino-5-ureido-pentanoic acid
SMILES	C(=O)(C(CCCNC(=O)N)N)O
Canonical_SMILES	NC(=O)NCCC[C@@H](C(=O)O)N
InChI	1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/f/h9-10H,8H2
InChI_3D	1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,8,7,9,10,12,11/E:(10,11)/F:3,4,5,6,1,2,8,7,9,12,10,11/rA:25cCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;s6;s2s5;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s12;/rC:;-2,-5.1962,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-2.5,-6.0622,0;.366,-1.366,0;-2.5,-4.3301,0;1,0,0;-1,-5.1962,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-2.25,-6.4952,0;-3,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-3,-4.3301,0;-.25,1.299,0;
Duplicates	DB00155_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00155_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00155_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00155_p0.sdf