CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17249_s0_p0 (6254)

Formula C₁₁H₂₀N₄O₆

MW 304.3

InChIKey LMKYZBGVKHTLTN-NVVGEFAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 15

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 -8.45

logP 0.1923

PSA 185.83

MR 72.2079

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.72168

PM7_Total_Energy_ev -4138.48923

PM7_Electronic_Energy_ev -30113.15853

PM7_Dipole_Debye 5.14069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev 0.239

PM7_COSMO_Area_square_ang 289.91

PM7_COSMO_Volue_cubic_ang 353.47

PM7_Electron_Affinity_ev -0.239

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 9.71

PM7_Global_Hardness_ev 4.855

PM7_Global_Softness_ev 0.2059732234809475

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -1.21375

PM7_Electrophilicity_ev 2.1943826982492274

OPENEYE_Name (2~{R})-2-[[(1~{S})-1-carboxy-4-guanidino-butyl]amino]pentanedioic acid

SMILES C(=O)(CCC(C(=O)O)NC(C(=O)O)CCCNC(=N)N)O

Canonical_SMILES NC(=N)NCCC[C@@H](C(=O)O)N[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)/f/h12,14,16,18,20H,13H2

InChI_3D 1S/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)/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:7,8,6,5,9,11,10,1,3,2,4,12,13,14,15,19,16,21,18,20,17/rA:41cCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s7;s7;s2s6;s3s8;w4;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;s19;s20;s21;/rC:;-2.366,-2.0981,0;-2.366,-4.8301,0;0,-8.6603,0;-.5,-.866,0;-1,-1.7321,0;-.5,-6.0622,0;-1,-5.1962,0;0,-6.9282,0;-1.5,-2.5981,0;-1.5,-4.3301,0;-1,-8.6603,0;.5,-9.5263,0;.5,-7.7942,0;-2,-3.4641,0;1,0,0;-2.366,-1.0981,0;-2.366,-5.8301,0;-.5,.866,0;-3.2321,-2.5981,0;-3.2321,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-6.3122,0;-.067,-5.8122,0;-.567,-4.9462,0;-1.433,-5.4462,0;-.433,-7.1782,0;.433,-6.6782,0;-1.067,-2.8481,0;-1.067,-4.0801,0;-1.25,-8.2272,0;.25,-9.9593,0;1,-9.5263,0;1,-7.7942,0;-2.5,-3.4641,0;-.25,1.299,0;-3.6651,-2.3481,0;-3.6651,-4.5801,0;

Duplicates ChEBI17249_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17249_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17249_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17249_s0_p0.sdf

Formula	C₁₁H₂₀N₄O₆
MW	304.3
InChIKey	LMKYZBGVKHTLTN-NVVGEFAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	15
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	-8.45
logP	0.1923
PSA	185.83
MR	72.2079
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.72168
PM7_Total_Energy_ev	-4138.48923
PM7_Electronic_Energy_ev	-30113.15853
PM7_Dipole_Debye	5.14069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	0.239
PM7_COSMO_Area_square_ang	289.91
PM7_COSMO_Volue_cubic_ang	353.47
PM7_Electron_Affinity_ev	-0.239
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	9.71
PM7_Global_Hardness_ev	4.855
PM7_Global_Softness_ev	0.2059732234809475
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-1.21375
PM7_Electrophilicity_ev	2.1943826982492274
OPENEYE_Name	(2~{R})-2-[[(1~{S})-1-carboxy-4-guanidino-butyl]amino]pentanedioic acid
SMILES	C(=O)(CCC(C(=O)O)NC(C(=O)O)CCCNC(=N)N)O
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)O)N[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)/f/h12,14,16,18,20H,13H2
InChI_3D	1S/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)/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:7,8,6,5,9,11,10,1,3,2,4,12,13,14,15,19,16,21,18,20,17/rA:41cCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s7;s7;s2s6;s3s8;w4;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;s19;s20;s21;/rC:;-2.366,-2.0981,0;-2.366,-4.8301,0;0,-8.6603,0;-.5,-.866,0;-1,-1.7321,0;-.5,-6.0622,0;-1,-5.1962,0;0,-6.9282,0;-1.5,-2.5981,0;-1.5,-4.3301,0;-1,-8.6603,0;.5,-9.5263,0;.5,-7.7942,0;-2,-3.4641,0;1,0,0;-2.366,-1.0981,0;-2.366,-5.8301,0;-.5,.866,0;-3.2321,-2.5981,0;-3.2321,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-6.3122,0;-.067,-5.8122,0;-.567,-4.9462,0;-1.433,-5.4462,0;-.433,-7.1782,0;.433,-6.6782,0;-1.067,-2.8481,0;-1.067,-4.0801,0;-1.25,-8.2272,0;.25,-9.9593,0;1,-9.5263,0;1,-7.7942,0;-2.5,-3.4641,0;-.25,1.299,0;-3.6651,-2.3481,0;-3.6651,-4.5801,0;
Duplicates	ChEBI17249_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17249_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17249_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17249_s0_p0.sdf