CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179437_s0_p0 (95433)

Formula C₁₀H₁₉N₅O₅

MW 289.29

InChIKey SIFXMYAHXJGAFC-GLMMSGLCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -7.07

logP -0.0968

PSA 194.12

MR 68.5365

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.63236

PM7_Total_Energy_ev -3893.10835

PM7_Electronic_Energy_ev -25399.04906

PM7_Dipole_Debye 6.70479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev 0.34

PM7_COSMO_Area_square_ang 316.96

PM7_COSMO_Volue_cubic_ang 343.18

PM7_Electron_Affinity_ev -0.34

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 9.206

PM7_Global_Hardness_ev 4.603

PM7_Global_Softness_ev 0.21724961981316532

PM7_Chemical_Potential_ev -4.263

PM7_Electronigativity_ev 4.263

PM7_Back_Donation_Energy_ev -1.15075

PM7_Electrophilicity_ev 1.974057028025201

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]butanedioic acid

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

Canonical_SMILES OC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N

InChI 1/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/f/h15-16,19H,12-13H2

InChI_3D 1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1

AuxInfo 1/1/N:6,7,8,5,9,10,2,1,3,4,14,12,13,11,15,17,19,16,18,20/E:(12,13)(16,17)(19,20)/F:6,7,8,5,9,10,2,1,3,4,14,12,13,11,15,19,17,16,20,18/E:(12,13)/rA:39cCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s1s7;s3s5;d4s8;s4;s4;s9;s1s10;d1;d2;d3;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s19;s20;/rC:;1,3.4641,0;-.866,2.2321,0;3.8301,-2.366,0;.5,2.5981,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;0,1.7321,0;2.9641,-2.866,0;4.6962,-2.866,0;3.8301,-1.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;.5,4.3301,0;-1.7321,1.7321,0;2,3.4641,0;-.866,3.2321,0;.067,2.8481,0;.933,2.3481,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;.433,1.4821,0;4.6962,-3.366,0;5.1292,-2.616,0;4.2631,-1.116,0;3.3971,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;2.25,3.8971,0;-1.299,3.4821,0;

Duplicates ChEBI179437_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179437_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179437_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179437_s0_p0.sdf

Formula	C₁₀H₁₉N₅O₅
MW	289.29
InChIKey	SIFXMYAHXJGAFC-GLMMSGLCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-7.07
logP	-0.0968
PSA	194.12
MR	68.5365
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.63236
PM7_Total_Energy_ev	-3893.10835
PM7_Electronic_Energy_ev	-25399.04906
PM7_Dipole_Debye	6.70479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	0.34
PM7_COSMO_Area_square_ang	316.96
PM7_COSMO_Volue_cubic_ang	343.18
PM7_Electron_Affinity_ev	-0.34
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	9.206
PM7_Global_Hardness_ev	4.603
PM7_Global_Softness_ev	0.21724961981316532
PM7_Chemical_Potential_ev	-4.263
PM7_Electronigativity_ev	4.263
PM7_Back_Donation_Energy_ev	-1.15075
PM7_Electrophilicity_ev	1.974057028025201
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]butanedioic acid
SMILES	C(=O)(C(CCCN=C(N)N)N)NC(C(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI	1/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/f/h15-16,19H,12-13H2
InChI_3D	1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1
AuxInfo	1/1/N:6,7,8,5,9,10,2,1,3,4,14,12,13,11,15,17,19,16,18,20/E:(12,13)(16,17)(19,20)/F:6,7,8,5,9,10,2,1,3,4,14,12,13,11,15,19,17,16,20,18/E:(12,13)/rA:39cCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s6;s6;s1s7;s3s5;d4s8;s4;s4;s9;s1s10;d1;d2;d3;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s19;s20;/rC:;1,3.4641,0;-.866,2.2321,0;3.8301,-2.366,0;.5,2.5981,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;0,1.7321,0;2.9641,-2.866,0;4.6962,-2.866,0;3.8301,-1.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;.5,4.3301,0;-1.7321,1.7321,0;2,3.4641,0;-.866,3.2321,0;.067,2.8481,0;.933,2.3481,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;.433,1.4821,0;4.6962,-3.366,0;5.1292,-2.616,0;4.2631,-1.116,0;3.3971,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;2.25,3.8971,0;-1.299,3.4821,0;
Duplicates	ChEBI179437_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179437_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179437_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179437_s0_p0.sdf