CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184062_p0 (98797)

Formula C₇H₁₆N₄O₂

MW 188.23

InChIKey ZDLDXNCMJBOYJV-IUIWLCSJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.41

logP 0.6412

PSA 116.72

MR 48.8552

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.28025

PM7_Total_Energy_ev -2411.0807

PM7_Electronic_Energy_ev -13507.97076

PM7_Dipole_Debye 4.41659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev 0.834

PM7_COSMO_Area_square_ang 237.21

PM7_COSMO_Volue_cubic_ang 238.18

PM7_Electron_Affinity_ev -0.834

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 9.648

PM7_Global_Hardness_ev 4.824

PM7_Global_Softness_ev 0.20729684908789386

PM7_Chemical_Potential_ev -3.99

PM7_Electronigativity_ev 3.99

PM7_Back_Donation_Energy_ev -1.206

PM7_Electrophilicity_ev 1.6500932835820896

OPENEYE_Name methyl (2~{S})-2-amino-5-guanidino-pentanoate

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

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

InChI 1/C7H16N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)/f/h9-10H2

InChI_3D 1S/C7H16N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,11,9,10,8,12,13/E:(9,10)/F:m/E:m/rA:29cCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;d2s6;s2;s2;s7;d1;s1s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s10;s11;s11;/rC:;3.8301,-2.366,0;0,1.7321,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;4.6962,-2.866,0;3.8301,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;.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;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;

Duplicates ChEBI184062_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184062_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184062_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184062_p0.sdf

Formula	C₇H₁₆N₄O₂
MW	188.23
InChIKey	ZDLDXNCMJBOYJV-IUIWLCSJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.41
logP	0.6412
PSA	116.72
MR	48.8552
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.28025
PM7_Total_Energy_ev	-2411.0807
PM7_Electronic_Energy_ev	-13507.97076
PM7_Dipole_Debye	4.41659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	0.834
PM7_COSMO_Area_square_ang	237.21
PM7_COSMO_Volue_cubic_ang	238.18
PM7_Electron_Affinity_ev	-0.834
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	9.648
PM7_Global_Hardness_ev	4.824
PM7_Global_Softness_ev	0.20729684908789386
PM7_Chemical_Potential_ev	-3.99
PM7_Electronigativity_ev	3.99
PM7_Back_Donation_Energy_ev	-1.206
PM7_Electrophilicity_ev	1.6500932835820896
OPENEYE_Name	methyl (2~{S})-2-amino-5-guanidino-pentanoate
SMILES	C(=O)(C(CCCN=C(N)N)N)OC
Canonical_SMILES	COC(=O)[C@H](CCCN=C(N)N)N
InChI	1/C7H16N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)/f/h9-10H2
InChI_3D	1S/C7H16N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,11,9,10,8,12,13/E:(9,10)/F:m/E:m/rA:29cCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;d2s6;s2;s2;s7;d1;s1s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s10;s11;s11;/rC:;3.8301,-2.366,0;0,1.7321,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;4.6962,-2.866,0;3.8301,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;.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;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;
Duplicates	ChEBI184062_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184062_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184062_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184062_p0.sdf