CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17249_s0_p7 (6255)

Formula C₁₁H₁₉N₄O₆

MW 303.29

InChIKey LMKYZBGVKHTLTN-XWIZAELJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 15

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 -6.31

logP -1.0106

PSA 192.58

MR 74.4283

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.56213

PM7_Total_Energy_ev -4127.21739

PM7_Electronic_Energy_ev -31074.34292

PM7_Dipole_Debye 6.92541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.471

PM7_LUMO_Energy_ev 2.668

PM7_COSMO_Area_square_ang 267.74

PM7_COSMO_Volue_cubic_ang 338.55

PM7_Electron_Affinity_ev -2.668

PM7_Ionization_Energy_ev 6.471

PM7_Energy_Gap_ev 9.139

PM7_Global_Hardness_ev 4.5695

PM7_Global_Softness_ev 0.218842324105482

PM7_Chemical_Potential_ev -1.9015

PM7_Electronigativity_ev 1.9015

PM7_Back_Donation_Energy_ev -1.142375

PM7_Electrophilicity_ev 0.39563434183171026

OPENEYE_Name (2~{R})-2-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-carboxylato-butyl]ammonio]pentanedioate

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

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

InChI 1/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/fC11H19N4O6/h14-15H,12-13H2/q-1

InChI_3D 1S/C11H21N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,14-15H,1-5,12-13H2,(H,16,17)(H,18,19)(H,20,21)/p+1/t6-,7+/m0/s1

AuxInfo 1/1/N:7,8,6,5,9,11,10,1,3,2,4,12,13,14,15,16,19,18,21,17,20/E:(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:40cCCCCCCCCCCCN+NNN+OOOO-O-O-HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s7;s7;s2s6;s3s8;d4;s4;s4s9;s10s11;d1;d2;d3;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s15;s12;s15;/rC:;-2.366,-2.0981,0;-1.634,-4.8301,0;-4,-8.6603,0;-.5,-.866,0;-1,-1.7321,0;-3.5,-6.0622,0;-3,-5.1962,0;-4,-6.9282,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-3,-8.6603,0;-4.5,-9.5263,0;-4.5,-7.7942,0;-2,-3.4641,0;1,0,0;-2.366,-1.0981,0;-1.634,-5.8301,0;-.5,.866,0;-3.2321,-2.5981,0;-.7679,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.067,-2.8481,0;-2.933,-4.0801,0;-2.75,-8.2272,0;-4.25,-9.9593,0;-5,-9.5263,0;-5,-7.7942,0;-1.567,-3.7141,0;-2.75,-9.0933,0;-2.433,-3.2141,0;

Duplicates ChEBI17249_s0_p7;ChEBI58074

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17249_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17249_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17249_s0_p7.sdf

Formula	C₁₁H₁₉N₄O₆
MW	303.29
InChIKey	LMKYZBGVKHTLTN-XWIZAELJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	15
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	-6.31
logP	-1.0106
PSA	192.58
MR	74.4283
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.56213
PM7_Total_Energy_ev	-4127.21739
PM7_Electronic_Energy_ev	-31074.34292
PM7_Dipole_Debye	6.92541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.471
PM7_LUMO_Energy_ev	2.668
PM7_COSMO_Area_square_ang	267.74
PM7_COSMO_Volue_cubic_ang	338.55
PM7_Electron_Affinity_ev	-2.668
PM7_Ionization_Energy_ev	6.471
PM7_Energy_Gap_ev	9.139
PM7_Global_Hardness_ev	4.5695
PM7_Global_Softness_ev	0.218842324105482
PM7_Chemical_Potential_ev	-1.9015
PM7_Electronigativity_ev	1.9015
PM7_Back_Donation_Energy_ev	-1.142375
PM7_Electrophilicity_ev	0.39563434183171026
OPENEYE_Name	(2~{R})-2-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-carboxylato-butyl]ammonio]pentanedioate
SMILES	C(=O)(CCC(C(=O)[O-])[NH2+]C(C(=O)[O-])CCCNC(=[NH2+])N)[O-]
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)O)[NH2+][C@@H](C(=O)O)CCC(=O)O
InChI	1/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/fC11H19N4O6/h14-15H,12-13H2/q-1
InChI_3D	1S/C11H21N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,14-15H,1-5,12-13H2,(H,16,17)(H,18,19)(H,20,21)/p+1/t6-,7+/m0/s1
AuxInfo	1/1/N:7,8,6,5,9,11,10,1,3,2,4,12,13,14,15,16,19,18,21,17,20/E:(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:40cCCCCCCCCCCCN+NNN+OOOO-O-O-HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s7;s7;s2s6;s3s8;d4;s4;s4s9;s10s11;d1;d2;d3;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s15;s12;s15;/rC:;-2.366,-2.0981,0;-1.634,-4.8301,0;-4,-8.6603,0;-.5,-.866,0;-1,-1.7321,0;-3.5,-6.0622,0;-3,-5.1962,0;-4,-6.9282,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-3,-8.6603,0;-4.5,-9.5263,0;-4.5,-7.7942,0;-2,-3.4641,0;1,0,0;-2.366,-1.0981,0;-1.634,-5.8301,0;-.5,.866,0;-3.2321,-2.5981,0;-.7679,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.067,-2.8481,0;-2.933,-4.0801,0;-2.75,-8.2272,0;-4.25,-9.9593,0;-5,-9.5263,0;-5,-7.7942,0;-1.567,-3.7141,0;-2.75,-9.0933,0;-2.433,-3.2141,0;
Duplicates	ChEBI17249_s0_p7;ChEBI58074
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17249_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17249_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17249_s0_p7.sdf