CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178612_s0_p0 (94722)

Formula C₉H₁₉N₅O₃

MW 245.28

InChIKey WVRUNFYJIHNFKD-AUKFPCIFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.93

logP 0.4484

PSA 156.82

MR 61.9577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.80523

PM7_Total_Energy_ev -3179.61954

PM7_Electronic_Energy_ev -21364.51727

PM7_Dipole_Debye 6.46261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev 0.349

PM7_COSMO_Area_square_ang 264.05

PM7_COSMO_Volue_cubic_ang 296.73

PM7_Electron_Affinity_ev -0.349

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 9.254

PM7_Global_Hardness_ev 4.627

PM7_Global_Softness_ev 0.2161227577263886

PM7_Chemical_Potential_ev -4.278

PM7_Electronigativity_ev 4.278

PM7_Back_Donation_Energy_ev -1.15675

PM7_Electrophilicity_ev 1.9776619840069158

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

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

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

InChI 1/C9H19N5O3/c1-5(8(16)17)14-7(15)6(10)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13)/f/h14,16H,11-12H2

InChI_3D 1S/C9H19N5O3/c1-5(8(16)17)14-7(15)6(10)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13)/t5-,6-/m0/s1

AuxInfo 1/1/N:4,5,6,7,9,8,1,2,3,13,11,12,10,14,15,16,17/E:(11,12)(16,17)/F:4,5,6,7,9,8,1,2,3,13,11,12,10,14,15,17,16/E:(11,12)/rA:36cCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s4;d3s7;s3;s3;s8;s1s9;d1;d2;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s17;/rC:;-.866,2.2321,0;3.8301,-2.366,0;.866,1.2321,0;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;-1.7321,1.7321,0;-.866,3.2321,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;.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;.25,2.1651,0;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;-1.299,3.4821,0;

Duplicates ChEBI178612_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178612_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178612_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178612_s0_p0.sdf

Formula	C₉H₁₉N₅O₃
MW	245.28
InChIKey	WVRUNFYJIHNFKD-AUKFPCIFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.93
logP	0.4484
PSA	156.82
MR	61.9577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.80523
PM7_Total_Energy_ev	-3179.61954
PM7_Electronic_Energy_ev	-21364.51727
PM7_Dipole_Debye	6.46261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	0.349
PM7_COSMO_Area_square_ang	264.05
PM7_COSMO_Volue_cubic_ang	296.73
PM7_Electron_Affinity_ev	-0.349
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	9.254
PM7_Global_Hardness_ev	4.627
PM7_Global_Softness_ev	0.2161227577263886
PM7_Chemical_Potential_ev	-4.278
PM7_Electronigativity_ev	4.278
PM7_Back_Donation_Energy_ev	-1.15675
PM7_Electrophilicity_ev	1.9776619840069158
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]propanoic acid
SMILES	C(=O)(C(CCCN=C(N)N)N)NC(C(=O)O)C
Canonical_SMILES	O=C([C@H](CCCN=C(N)N)N)N[C@H](C(=O)O)C
InChI	1/C9H19N5O3/c1-5(8(16)17)14-7(15)6(10)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13)/f/h14,16H,11-12H2
InChI_3D	1S/C9H19N5O3/c1-5(8(16)17)14-7(15)6(10)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13)/t5-,6-/m0/s1
AuxInfo	1/1/N:4,5,6,7,9,8,1,2,3,13,11,12,10,14,15,16,17/E:(11,12)(16,17)/F:4,5,6,7,9,8,1,2,3,13,11,12,10,14,15,17,16/E:(11,12)/rA:36cCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s4;d3s7;s3;s3;s8;s1s9;d1;d2;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s17;/rC:;-.866,2.2321,0;3.8301,-2.366,0;.866,1.2321,0;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;-1.7321,1.7321,0;-.866,3.2321,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;.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;.25,2.1651,0;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;-1.299,3.4821,0;
Duplicates	ChEBI178612_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178612_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178612_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178612_s0_p0.sdf