CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15682_s0_p0_t0 (5078)

Formula C₁₀H₁₈N₄O₆

MW 290.28

InChIKey KDZOASGQNOPSCU-YVVPSNQNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 14

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 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -10.7

logP -0.1978

PSA 185.83

MR 67.4009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.07569

PM7_Total_Energy_ev -3988.60234

PM7_Electronic_Energy_ev -27965.1815

PM7_Dipole_Debye 2.23734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 275.3

PM7_COSMO_Volue_cubic_ang 331.54

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 9.08

PM7_Global_Hardness_ev 4.54

PM7_Global_Softness_ev 0.22026431718061673

PM7_Chemical_Potential_ev -4.677

PM7_Electronigativity_ev 4.677

PM7_Back_Donation_Energy_ev -1.135

PM7_Electrophilicity_ev 2.4090670704845816

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

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

Canonical_SMILES N=C(N[C@H](C(=O)O)CC(=O)O)NCCC[C@@H](C(=O)O)N

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/h12-15,17,19H

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:6,7,8,5,10,9,1,3,2,4,12,11,13,14,15,18,17,20,16,19/E:(15,16)(17,18)(19,20)/F:6,7,8,5,10,9,1,3,2,4,12,11,13,14,18,15,20,17,19,16/rA:38cCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s2s5;s3s7;w4;s10;s4s8;s4s9;d1;d2;d3;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s18;s19;s20;/rC:;-2.2321,.134,0;-.7321,-6.9282,0;-1.366,-2.0981,0;-.5,-.866,0;-.866,-4.6962,0;-.366,-5.5622,0;-1.366,-3.8301,0;-1.366,-.366,0;.134,-6.4282,0;-.366,-2.0981,0;.634,-7.2942,0;-1.866,-2.9641,0;-1.866,-1.2321,0;1,0,0;-3.0981,-.366,0;-1.5981,-6.4282,0;-.5,.866,0;-2.2321,1.134,0;-.732,-7.9282,0;-.067,-1.116,0;-.75,-1.299,0;-1.299,-4.9462,0;-.433,-4.4462,0;.067,-5.3122,0;-.799,-5.8122,0;-1.799,-4.0801,0;-.933,-3.5801,0;-1.116,.067,0;.567,-6.1782,0;-.116,-2.5311,0;1.134,-7.2942,0;.384,-7.7272,0;-2.366,-2.9641,0;-2.366,-1.2321,0;-.25,1.299,0;-2.6651,1.384,0;-1.1651,-8.1782,0;

Duplicates ChEBI15682_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15682_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15682_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15682_s0_p0_t0.sdf

Formula	C₁₀H₁₈N₄O₆
MW	290.28
InChIKey	KDZOASGQNOPSCU-YVVPSNQNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	14
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	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-10.7
logP	-0.1978
PSA	185.83
MR	67.4009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.07569
PM7_Total_Energy_ev	-3988.60234
PM7_Electronic_Energy_ev	-27965.1815
PM7_Dipole_Debye	2.23734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	275.3
PM7_COSMO_Volue_cubic_ang	331.54
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	9.08
PM7_Global_Hardness_ev	4.54
PM7_Global_Softness_ev	0.22026431718061673
PM7_Chemical_Potential_ev	-4.677
PM7_Electronigativity_ev	4.677
PM7_Back_Donation_Energy_ev	-1.135
PM7_Electrophilicity_ev	2.4090670704845816
OPENEYE_Name	(2~{S})-2-[[~{N}-[(4~{S})-4-amino-4-carboxy-butyl]carbamimidoyl]amino]butanedioic acid
SMILES	C(=O)(CC(C(=O)O)NC(=N)NCCCC(C(=O)O)N)O
Canonical_SMILES	N=C(N[C@H](C(=O)O)CC(=O)O)NCCC[C@@H](C(=O)O)N
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/h12-15,17,19H
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:6,7,8,5,10,9,1,3,2,4,12,11,13,14,15,18,17,20,16,19/E:(15,16)(17,18)(19,20)/F:6,7,8,5,10,9,1,3,2,4,12,11,13,14,18,15,20,17,19,16/rA:38cCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s2s5;s3s7;w4;s10;s4s8;s4s9;d1;d2;d3;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s18;s19;s20;/rC:;-2.2321,.134,0;-.7321,-6.9282,0;-1.366,-2.0981,0;-.5,-.866,0;-.866,-4.6962,0;-.366,-5.5622,0;-1.366,-3.8301,0;-1.366,-.366,0;.134,-6.4282,0;-.366,-2.0981,0;.634,-7.2942,0;-1.866,-2.9641,0;-1.866,-1.2321,0;1,0,0;-3.0981,-.366,0;-1.5981,-6.4282,0;-.5,.866,0;-2.2321,1.134,0;-.732,-7.9282,0;-.067,-1.116,0;-.75,-1.299,0;-1.299,-4.9462,0;-.433,-4.4462,0;.067,-5.3122,0;-.799,-5.8122,0;-1.799,-4.0801,0;-.933,-3.5801,0;-1.116,.067,0;.567,-6.1782,0;-.116,-2.5311,0;1.134,-7.2942,0;.384,-7.7272,0;-2.366,-2.9641,0;-2.366,-1.2321,0;-.25,1.299,0;-2.6651,1.384,0;-1.1651,-8.1782,0;
Duplicates	ChEBI15682_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15682_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15682_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15682_s0_p0_t0.sdf