CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32683 (10379)

Formula C₆H₁₆N₄O₂

MW 176.22

InChIKey ODKSFYDXXFIFQN-HZFJBQFUNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.9

logP -0.6501

PSA 129.01

MR 46.7554

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 273.05556

PM7_Total_Energy_ev -2273.22459

PM7_Electronic_Energy_ev -12543.28511

PM7_Dipole_Debye 8.44476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.389

PM7_LUMO_Energy_ev -6.949

PM7_COSMO_Area_square_ang 219.4

PM7_COSMO_Volue_cubic_ang 224.12

PM7_Electron_Affinity_ev 6.949

PM7_Ionization_Energy_ev 17.389

PM7_Energy_Gap_ev 10.44

PM7_Global_Hardness_ev 5.22

PM7_Global_Softness_ev 0.19157088122605365

PM7_Chemical_Potential_ev -12.169

PM7_Electronigativity_ev 12.169

PM7_Back_Donation_Energy_ev -1.305

PM7_Electrophilicity_ev 14.184344923371647

OPENEYE_Name [amino-[[(4~{S})-4-azaniumyl-4-carboxy-butyl]amino]methylene]ammonium

SMILES C(=O)(C(CCCNC(=[NH2+])N)[NH3+])O

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/fC6H16N4O2/h7,10-11H,8-9H2/q+2

InChI_3D 1S/C6H15N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4,10H,1-3,7-9H2,(H,11,12)/p+1/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,10,7,9,8,11,12/E:(8,9)(11,12)/F:3,4,5,6,1,2,10,7,9,8,12,11/E:(8,9)/rA:28cCCCCCCNNN+N+OOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;s2s5;d2;s6;d1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s12;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;3.8301,-4.366,0;2.9641,-2.866,0;2.0981,-4.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;3.8301,-4.866,0;4.2631,-4.116,0;3.3971,-2.616,0;1.6651,-4.116,0;2.0981,-4.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;

Duplicates ChEBI32683;ChEBI32690;ChEBI32697_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32683.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32683.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32683.sdf

Formula	C₆H₁₆N₄O₂
MW	176.22
InChIKey	ODKSFYDXXFIFQN-HZFJBQFUNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.9
logP	-0.6501
PSA	129.01
MR	46.7554
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	273.05556
PM7_Total_Energy_ev	-2273.22459
PM7_Electronic_Energy_ev	-12543.28511
PM7_Dipole_Debye	8.44476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.389
PM7_LUMO_Energy_ev	-6.949
PM7_COSMO_Area_square_ang	219.4
PM7_COSMO_Volue_cubic_ang	224.12
PM7_Electron_Affinity_ev	6.949
PM7_Ionization_Energy_ev	17.389
PM7_Energy_Gap_ev	10.44
PM7_Global_Hardness_ev	5.22
PM7_Global_Softness_ev	0.19157088122605365
PM7_Chemical_Potential_ev	-12.169
PM7_Electronigativity_ev	12.169
PM7_Back_Donation_Energy_ev	-1.305
PM7_Electrophilicity_ev	14.184344923371647
OPENEYE_Name	[amino-[[(4~{S})-4-azaniumyl-4-carboxy-butyl]amino]methylene]ammonium
SMILES	C(=O)(C(CCCNC(=[NH2+])N)[NH3+])O
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/fC6H16N4O2/h7,10-11H,8-9H2/q+2
InChI_3D	1S/C6H15N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4,10H,1-3,7-9H2,(H,11,12)/p+1/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,10,7,9,8,11,12/E:(8,9)(11,12)/F:3,4,5,6,1,2,10,7,9,8,12,11/E:(8,9)/rA:28cCCCCCCNNN+N+OOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;s2s5;d2;s6;d1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s12;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;3.8301,-4.366,0;2.9641,-2.866,0;2.0981,-4.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;3.8301,-4.866,0;4.2631,-4.116,0;3.3971,-2.616,0;1.6651,-4.116,0;2.0981,-4.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;
Duplicates	ChEBI32683;ChEBI32690;ChEBI32697_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32683.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32683.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32683.sdf