CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7101_s0_p0_t0 (3243)

Formula C₆H₁₄N₄O₃

MW 190.2

InChIKey FQWRAVYMZULPNK-DSTFWSPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.16

logP 0.2635

PSA 133.96

MR 45.3588

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.2505

PM7_Total_Energy_ev -2555.57236

PM7_Electronic_Energy_ev -13681.90759

PM7_Dipole_Debye 4.21657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.337

PM7_LUMO_Energy_ev 0.263

PM7_COSMO_Area_square_ang 226.12

PM7_COSMO_Volue_cubic_ang 227.57

PM7_Electron_Affinity_ev -0.263

PM7_Ionization_Energy_ev 8.337

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -4.037

PM7_Electronigativity_ev 4.037

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 1.8950429069767443

OPENEYE_Name (2~{R})-2-amino-5-[[(~{Z})-~{N}'-hydroxycarbamimidoyl]amino]pentanoic acid

SMILES C(=O)(C(CCCNC(=NO)N)N)O

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

InChI 1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/f/h9,11H,8H2

InChI_3D 1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,9,8,10,7,11,12,13/E:(11,12)/F:3,4,5,6,1,2,9,8,10,7,12,11,13/rA:27cCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2;s2;s6;s2s5;d1;s1;s7;s3;s3;s4;s4;s5;s5;s6;s8;s8;s9;s9;s10;s12;s13;/rC:;-2,-5.1962,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-1,-5.1962,0;-2.5,-6.0622,0;.366,-1.366,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-.5,-4.3301,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-2.25,-6.4952,0;-3,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-3,-4.3301,0;-.25,1.299,0;0,-4.3301,0;

Duplicates ChEBI7101_s0_p0_t0;ChEBI47819_s0_p0_t0;ChEBI47821_p0_t0;ChEBI47822_p0_t0;ChEBI47825_s0_p0_t0;ChEBI47826_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7101_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7101_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7101_s0_p0_t0.sdf

Formula	C₆H₁₄N₄O₃
MW	190.2
InChIKey	FQWRAVYMZULPNK-DSTFWSPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.16
logP	0.2635
PSA	133.96
MR	45.3588
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.2505
PM7_Total_Energy_ev	-2555.57236
PM7_Electronic_Energy_ev	-13681.90759
PM7_Dipole_Debye	4.21657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.337
PM7_LUMO_Energy_ev	0.263
PM7_COSMO_Area_square_ang	226.12
PM7_COSMO_Volue_cubic_ang	227.57
PM7_Electron_Affinity_ev	-0.263
PM7_Ionization_Energy_ev	8.337
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-4.037
PM7_Electronigativity_ev	4.037
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	1.8950429069767443
OPENEYE_Name	(2~{R})-2-amino-5-[[(~{Z})-~{N}'-hydroxycarbamimidoyl]amino]pentanoic acid
SMILES	C(=O)(C(CCCNC(=NO)N)N)O
Canonical_SMILES	O/N=C(NCCC[C@H](C(=O)O)N)/N
InChI	1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/f/h9,11H,8H2
InChI_3D	1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,9,8,10,7,11,12,13/E:(11,12)/F:3,4,5,6,1,2,9,8,10,7,12,11,13/rA:27cCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2;s2;s6;s2s5;d1;s1;s7;s3;s3;s4;s4;s5;s5;s6;s8;s8;s9;s9;s10;s12;s13;/rC:;-2,-5.1962,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-1,-5.1962,0;-2.5,-6.0622,0;.366,-1.366,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-.5,-4.3301,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-2.25,-6.4952,0;-3,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-3,-4.3301,0;-.25,1.299,0;0,-4.3301,0;
Duplicates	ChEBI7101_s0_p0_t0;ChEBI47819_s0_p0_t0;ChEBI47821_p0_t0;ChEBI47822_p0_t0;ChEBI47825_s0_p0_t0;ChEBI47826_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7101_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7101_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7101_s0_p0_t0.sdf