CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47815_s0_p7 (13828)

Formula C₆H₁₅N₄O₃

MW 191.21

InChIKey OPCBKDJCJYBGTQ-FMXCJBAQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.55

logP -1.6793

PSA 149.24

MR 47.9172

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.94965

PM7_Total_Energy_ev -2563.53456

PM7_Electronic_Energy_ev -14385.67227

PM7_Dipole_Debye 14.88741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.415

PM7_LUMO_Energy_ev -3.958

PM7_COSMO_Area_square_ang 220.04

PM7_COSMO_Volue_cubic_ang 223.15

PM7_Electron_Affinity_ev 3.958

PM7_Ionization_Energy_ev 12.415

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -8.1865

PM7_Electronigativity_ev 8.1865

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 7.9246520338181385

OPENEYE_Name (2~{S},4~{R})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-4-hydroxy-pentanoate

SMILES C(=O)(C(CC(CNC(=[NH2+])N)O)[NH3+])[O-]

Canonical_SMILES O[C@H](C[C@@H](C(=O)O)[NH3+])CNC(=[NH2])N

InChI 1/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/fC6H15N4O3/h7,10H,8-9H2/q+1

InChI_3D 1S/C6H15N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,10-11H,1-2,7-9H2,(H,12,13)/p+1/t3-,4+/m1/s1

AuxInfo 1/1/N:3,4,6,5,1,2,9,7,8,10,13,11,12/E:(8,9)(12,13)/F:m/E:m/rA:28cCCCCCCN+NN+NOO-OHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;d2;s2;s5;s2s4;d1;s1;s6;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;s10;s13;s7;s9;/rC:;3.8301,-2.366,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;1.2321,-1.866,0;3.8301,-1.366,0;4.6962,-2.866,0;-1.366,-.366,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;.7321,-2.7321,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;1.4821,-1.433,0;3.3971,-1.116,0;5.1292,-2.616,0;4.6962,-3.366,0;-1.616,-.799,0;-1.116,.067,0;2.9641,-3.366,0;.2321,-2.7321,0;4.2631,-1.116,0;-1.799,-.116,0;

Duplicates ChEBI47815_s0_p7;ChEBI47816_s0_p7;ChEBI47829_s0_p7;ChEBI195526

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47815_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47815_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47815_s0_p7.sdf

Formula	C₆H₁₅N₄O₃
MW	191.21
InChIKey	OPCBKDJCJYBGTQ-FMXCJBAQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.55
logP	-1.6793
PSA	149.24
MR	47.9172
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.94965
PM7_Total_Energy_ev	-2563.53456
PM7_Electronic_Energy_ev	-14385.67227
PM7_Dipole_Debye	14.88741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.415
PM7_LUMO_Energy_ev	-3.958
PM7_COSMO_Area_square_ang	220.04
PM7_COSMO_Volue_cubic_ang	223.15
PM7_Electron_Affinity_ev	3.958
PM7_Ionization_Energy_ev	12.415
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-8.1865
PM7_Electronigativity_ev	8.1865
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	7.9246520338181385
OPENEYE_Name	(2~{S},4~{R})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-4-hydroxy-pentanoate
SMILES	C(=O)(C(CC(CNC(=[NH2+])N)O)[NH3+])[O-]
Canonical_SMILES	O[C@H](C[C@@H](C(=O)O)[NH3+])CNC(=[NH2])N
InChI	1/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/fC6H15N4O3/h7,10H,8-9H2/q+1
InChI_3D	1S/C6H15N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,10-11H,1-2,7-9H2,(H,12,13)/p+1/t3-,4+/m1/s1
AuxInfo	1/1/N:3,4,6,5,1,2,9,7,8,10,13,11,12/E:(8,9)(12,13)/F:m/E:m/rA:28cCCCCCCN+NN+NOO-OHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;d2;s2;s5;s2s4;d1;s1;s6;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;s10;s13;s7;s9;/rC:;3.8301,-2.366,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;1.2321,-1.866,0;3.8301,-1.366,0;4.6962,-2.866,0;-1.366,-.366,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;.7321,-2.7321,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;1.4821,-1.433,0;3.3971,-1.116,0;5.1292,-2.616,0;4.6962,-3.366,0;-1.616,-.799,0;-1.116,.067,0;2.9641,-3.366,0;.2321,-2.7321,0;4.2631,-1.116,0;-1.799,-.116,0;
Duplicates	ChEBI47815_s0_p7;ChEBI47816_s0_p7;ChEBI47829_s0_p7;ChEBI195526
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47815_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47815_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47815_s0_p7.sdf