CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184023_p0 (98757)

Formula C₁₀H₁₈N₄O₆

MW 290.28

InChIKey KDZOASGQNOPSCU-YXMDPPARNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -11.38

logP -0.1978

PSA 188.33

MR 67.4009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.12909

PM7_Total_Energy_ev -3988.67635

PM7_Electronic_Energy_ev -27526.17219

PM7_Dipole_Debye 4.97248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev 0.429

PM7_COSMO_Area_square_ang 284.76

PM7_COSMO_Volue_cubic_ang 334.44

PM7_Electron_Affinity_ev -0.429

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 9.587

PM7_Global_Hardness_ev 4.7935

PM7_Global_Softness_ev 0.20861583394179617

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -1.198375

PM7_Electrophilicity_ev 1.9869469333472412

OPENEYE_Name (2~{S})-2-[[(~{E})-~{N}'-[(4~{S})-4-amino-4-carboxy-butyl]carbamimidoyl]amino]butanedioic acid

SMILES C(=O)(CC(C(=O)O)NC(=NCCCC(C(=O)O)N)N)O

Canonical_SMILES N/C(=NCCC[C@@H](C(=O)O)N)/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)/f/h14-15,17,19H,12H2

InChI_3D 1S/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)/t5-,6-/m0/s1

AuxInfo 1/1/N:6,7,8,5,10,9,1,3,2,4,13,12,11,14,15,18,17,20,16,19/E:(15,16)(17,18)(19,20)/F:6,7,8,5,10,9,1,3,2,4,13,12,11,14,18,15,20,17,19,16/rA:38cCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s2s5;s3s7;w4s8;s4;s10;s4s9;d1;d2;d3;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s13;s14;s18;s19;s20;/rC:;-.134,-2.2321,0;-7,-2.732,0;-2.5,-2.5981,0;-.5,-.866,0;-5,-1.732,0;-6,-1.732,0;-4,-1.7321,0;-1,-1.7321,0;-7,-1.732,0;-3,-1.7321,0;-3,-3.4641,0;-8,-1.732,0;-1.5,-2.5981,0;1,0,0;.7321,-1.7321,0;-7.866,-3.232,0;-.5,.866,0;-.134,-3.2321,0;-6.134,-3.232,0;-.933,-.616,0;-.067,-1.116,0;-5,-1.232,0;-5,-2.232,0;-6,-2.232,0;-6,-1.232,0;-4,-1.2321,0;-4,-2.2321,0;-1.433,-1.4821,0;-7,-1.232,0;-3.5,-3.4641,0;-2.75,-3.8971,0;-8.25,-2.1651,0;-8.25,-1.299,0;-1.25,-3.0311,0;-.25,1.299,0;.299,-3.4821,0;-6.134,-3.732,0;

Duplicates ChEBI184023_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184023_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184023_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184023_p0.sdf

Formula	C₁₀H₁₈N₄O₆
MW	290.28
InChIKey	KDZOASGQNOPSCU-YXMDPPARNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-11.38
logP	-0.1978
PSA	188.33
MR	67.4009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.12909
PM7_Total_Energy_ev	-3988.67635
PM7_Electronic_Energy_ev	-27526.17219
PM7_Dipole_Debye	4.97248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	0.429
PM7_COSMO_Area_square_ang	284.76
PM7_COSMO_Volue_cubic_ang	334.44
PM7_Electron_Affinity_ev	-0.429
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	9.587
PM7_Global_Hardness_ev	4.7935
PM7_Global_Softness_ev	0.20861583394179617
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-1.198375
PM7_Electrophilicity_ev	1.9869469333472412
OPENEYE_Name	(2~{S})-2-[[(~{E})-~{N}'-[(4~{S})-4-amino-4-carboxy-butyl]carbamimidoyl]amino]butanedioic acid
SMILES	C(=O)(CC(C(=O)O)NC(=NCCCC(C(=O)O)N)N)O
Canonical_SMILES	N/C(=NCCC[C@@H](C(=O)O)N)/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)/f/h14-15,17,19H,12H2
InChI_3D	1S/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)/t5-,6-/m0/s1
AuxInfo	1/1/N:6,7,8,5,10,9,1,3,2,4,13,12,11,14,15,18,17,20,16,19/E:(15,16)(17,18)(19,20)/F:6,7,8,5,10,9,1,3,2,4,13,12,11,14,18,15,20,17,19,16/rA:38cCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s2s5;s3s7;w4s8;s4;s10;s4s9;d1;d2;d3;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s13;s14;s18;s19;s20;/rC:;-.134,-2.2321,0;-7,-2.732,0;-2.5,-2.5981,0;-.5,-.866,0;-5,-1.732,0;-6,-1.732,0;-4,-1.7321,0;-1,-1.7321,0;-7,-1.732,0;-3,-1.7321,0;-3,-3.4641,0;-8,-1.732,0;-1.5,-2.5981,0;1,0,0;.7321,-1.7321,0;-7.866,-3.232,0;-.5,.866,0;-.134,-3.2321,0;-6.134,-3.232,0;-.933,-.616,0;-.067,-1.116,0;-5,-1.232,0;-5,-2.232,0;-6,-2.232,0;-6,-1.232,0;-4,-1.2321,0;-4,-2.2321,0;-1.433,-1.4821,0;-7,-1.232,0;-3.5,-3.4641,0;-2.75,-3.8971,0;-8.25,-2.1651,0;-8.25,-1.299,0;-1.25,-3.0311,0;-.25,1.299,0;.299,-3.4821,0;-6.134,-3.732,0;
Duplicates	ChEBI184023_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184023_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184023_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184023_p0.sdf