CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15682_s0_p0_t1 (5079)

Formula C₁₀H₁₇N₄O₆

MW 289.27

InChIKey KDZOASGQNOPSCU-KOPIPCLZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -9.24

logP -1.4007

PSA 201.44

MR 69.6213

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.14479

PM7_Total_Energy_ev -3976.86168

PM7_Electronic_Energy_ev -28092.02504

PM7_Dipole_Debye 20.24539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.774

PM7_LUMO_Energy_ev 2.456

PM7_COSMO_Area_square_ang 272.79

PM7_COSMO_Volue_cubic_ang 320.07

PM7_Electron_Affinity_ev -2.456

PM7_Ionization_Energy_ev 5.774

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -1.659

PM7_Electronigativity_ev 1.659

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 0.33442053462940463

OPENEYE_Name (2~{S})-2-[[(~{E})-amino-[(4~{S})-4-azaniumyl-4-carboxylato-butyl]iminio-methyl]amino]butanedioate

SMILES C(=O)(CC(C(=O)[O-])NC(=[NH+]CCCC(C(=O)[O-])[NH3+])N)[O-]

Canonical_SMILES N/C(=[NH]CCC[C@@H](C(=O)O)[NH3+])/N[C@H](C(=O)O)CC(=O)O

InChI 1/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/fC10H17N4O6/h11,13-14H,12H2/q-1

InChI_3D 1S/C10H19N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6,13-14H,1-4,11-12H2,(H,15,16)(H,17,18)(H,19,20)/p+1/b13-10+/t5-,6-/m0/s1

AuxInfo 1/1/N:6,7,8,5,10,9,1,3,2,4,14,11,13,12,15,18,17,20,16,19/E:(15,16)(17,18)(19,20)/F:m/E:m/rA:37cCCCCCCCCCCNNN+N+O-O-O-OOOHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s2s5;s3s7;s4;s4s9;w4s8;s10;s1;s2;s3;d1;d2;d3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;-1.866,-1.2321,0;-5.5,-5.3301,0;-1,-3.4641,0;-.5,-.866,0;-3.5,-4.3301,0;-4.5,-4.3301,0;-2.5,-4.3301,0;-1,-1.7321,0;-5.5,-4.3301,0;0,-3.4641,0;-1.5,-2.5981,0;-1.5,-4.3301,0;-6.5,-4.3301,0;-.5,.866,0;-2.7321,-1.7321,0;-6.366,-5.8301,0;1,0,0;-1.866,-.2321,0;-4.634,-5.8301,0;-.067,-1.116,0;-.933,-.616,0;-3.5,-4.8301,0;-3.5,-3.8301,0;-4.5,-3.8301,0;-4.5,-4.8301,0;-2.5,-4.8301,0;-2.5,-3.8301,0;-.567,-1.9821,0;-5.5,-3.8301,0;.25,-3.8971,0;.25,-3.0311,0;-2,-2.5981,0;-1.25,-4.7631,0;-6.5,-3.8301,0;-6.5,-4.8301,0;-7,-4.3301,0;

Duplicates ChEBI15682_s0_p0_t1;ChEBI15682_s0_p7_t0;ChEBI15682_s0_p7_t1;ChEBI57472_s0_t0;ChEBI57472_s0_t1;ChEBI184023_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15682_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15682_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15682_s0_p0_t1.sdf

Formula	C₁₀H₁₇N₄O₆
MW	289.27
InChIKey	KDZOASGQNOPSCU-KOPIPCLZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-9.24
logP	-1.4007
PSA	201.44
MR	69.6213
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.14479
PM7_Total_Energy_ev	-3976.86168
PM7_Electronic_Energy_ev	-28092.02504
PM7_Dipole_Debye	20.24539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.774
PM7_LUMO_Energy_ev	2.456
PM7_COSMO_Area_square_ang	272.79
PM7_COSMO_Volue_cubic_ang	320.07
PM7_Electron_Affinity_ev	-2.456
PM7_Ionization_Energy_ev	5.774
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-1.659
PM7_Electronigativity_ev	1.659
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	0.33442053462940463
OPENEYE_Name	(2~{S})-2-[[(~{E})-amino-[(4~{S})-4-azaniumyl-4-carboxylato-butyl]iminio-methyl]amino]butanedioate
SMILES	C(=O)(CC(C(=O)[O-])NC(=[NH+]CCCC(C(=O)[O-])[NH3+])N)[O-]
Canonical_SMILES	N/C(=[NH]CCC[C@@H](C(=O)O)[NH3+])/N[C@H](C(=O)O)CC(=O)O
InChI	1/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/fC10H17N4O6/h11,13-14H,12H2/q-1
InChI_3D	1S/C10H19N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6,13-14H,1-4,11-12H2,(H,15,16)(H,17,18)(H,19,20)/p+1/b13-10+/t5-,6-/m0/s1
AuxInfo	1/1/N:6,7,8,5,10,9,1,3,2,4,14,11,13,12,15,18,17,20,16,19/E:(15,16)(17,18)(19,20)/F:m/E:m/rA:37cCCCCCCCCCCNNN+N+O-O-O-OOOHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s2s5;s3s7;s4;s4s9;w4s8;s10;s1;s2;s3;d1;d2;d3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;-1.866,-1.2321,0;-5.5,-5.3301,0;-1,-3.4641,0;-.5,-.866,0;-3.5,-4.3301,0;-4.5,-4.3301,0;-2.5,-4.3301,0;-1,-1.7321,0;-5.5,-4.3301,0;0,-3.4641,0;-1.5,-2.5981,0;-1.5,-4.3301,0;-6.5,-4.3301,0;-.5,.866,0;-2.7321,-1.7321,0;-6.366,-5.8301,0;1,0,0;-1.866,-.2321,0;-4.634,-5.8301,0;-.067,-1.116,0;-.933,-.616,0;-3.5,-4.8301,0;-3.5,-3.8301,0;-4.5,-3.8301,0;-4.5,-4.8301,0;-2.5,-4.8301,0;-2.5,-3.8301,0;-.567,-1.9821,0;-5.5,-3.8301,0;.25,-3.8971,0;.25,-3.0311,0;-2,-2.5981,0;-1.25,-4.7631,0;-6.5,-3.8301,0;-6.5,-4.8301,0;-7,-4.3301,0;
Duplicates	ChEBI15682_s0_p0_t1;ChEBI15682_s0_p7_t0;ChEBI15682_s0_p7_t1;ChEBI57472_s0_t0;ChEBI57472_s0_t1;ChEBI184023_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15682_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15682_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15682_s0_p0_t1.sdf