CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00155_p7 (68)

Formula C₆H₁₃N₃O₃

MW 175.19

InChIKey RHGKLRLOHDJJDR-YJPMFKMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.77

logP -0.7788

PSA 120.06

MR 42.791

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.48095

PM7_Total_Energy_ev -2357.25489

PM7_Electronic_Energy_ev -12785.22917

PM7_Dipole_Debye 14.41341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev 0.695

PM7_COSMO_Area_square_ang 195.84

PM7_COSMO_Volue_cubic_ang 203.37

PM7_Electron_Affinity_ev -0.695

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 9.628

PM7_Global_Hardness_ev 4.814

PM7_Global_Softness_ev 0.2077274615704196

PM7_Chemical_Potential_ev -4.119

PM7_Electronigativity_ev 4.119

PM7_Back_Donation_Energy_ev -1.2035

PM7_Electrophilicity_ev 1.762168778562526

OPENEYE_Name (2~{S})-2-azaniumyl-5-ureido-pentanoate

SMILES C(=O)(C(CCCNC(=O)N)[NH3+])[O-]

Canonical_SMILES NC(=O)NCCC[C@@H](C(=O)O)[NH3+]

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/h7,9H,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)/p+1/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,8,7,9,10,12,11/E:(10,11)/F:m/E:m/rA:25cCCCCCCNN+NOOO-HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;s6;s2s5;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s8;/rC:;3.8301,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;3.8301,-1.366,0;-1.366,-.366,0;2.9641,-2.866,0;1,0,0;4.6962,-2.866,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;4.2631,-1.116,0;3.3971,-1.116,0;-1.616,-.799,0;-1.116,.067,0;2.9641,-3.366,0;-1.799,-.116,0;

Duplicates DB00155_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00155_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00155_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00155_p7.sdf

Formula	C₆H₁₃N₃O₃
MW	175.19
InChIKey	RHGKLRLOHDJJDR-YJPMFKMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.77
logP	-0.7788
PSA	120.06
MR	42.791
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.48095
PM7_Total_Energy_ev	-2357.25489
PM7_Electronic_Energy_ev	-12785.22917
PM7_Dipole_Debye	14.41341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	0.695
PM7_COSMO_Area_square_ang	195.84
PM7_COSMO_Volue_cubic_ang	203.37
PM7_Electron_Affinity_ev	-0.695
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	9.628
PM7_Global_Hardness_ev	4.814
PM7_Global_Softness_ev	0.2077274615704196
PM7_Chemical_Potential_ev	-4.119
PM7_Electronigativity_ev	4.119
PM7_Back_Donation_Energy_ev	-1.2035
PM7_Electrophilicity_ev	1.762168778562526
OPENEYE_Name	(2~{S})-2-azaniumyl-5-ureido-pentanoate
SMILES	C(=O)(C(CCCNC(=O)N)[NH3+])[O-]
Canonical_SMILES	NC(=O)NCCC[C@@H](C(=O)O)[NH3+]
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/h7,9H,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)/p+1/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,8,7,9,10,12,11/E:(10,11)/F:m/E:m/rA:25cCCCCCCNN+NOOO-HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;s6;s2s5;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s8;/rC:;3.8301,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;3.8301,-1.366,0;-1.366,-.366,0;2.9641,-2.866,0;1,0,0;4.6962,-2.866,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;4.2631,-1.116,0;3.3971,-1.116,0;-1.616,-.799,0;-1.116,.067,0;2.9641,-3.366,0;-1.799,-.116,0;
Duplicates	DB00155_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00155_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00155_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00155_p7.sdf