CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182394_p0 (97531)

Formula C₆H₁₃N₃O₂

MW 159.19

InChIKey ITPJUJKUKRFQHQ-UNXFWZPKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.07

logP 0.6136

PSA 90.7

MR 41.3408

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.62499

PM7_Total_Energy_ev -2061.65217

PM7_Electronic_Energy_ev -10325.93075

PM7_Dipole_Debye 4.82677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev 1.295

PM7_COSMO_Area_square_ang 206.26

PM7_COSMO_Volue_cubic_ang 199.16

PM7_Electron_Affinity_ev -1.295

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 10.179

PM7_Global_Hardness_ev 5.0895

PM7_Global_Softness_ev 0.19648295510364475

PM7_Chemical_Potential_ev -3.7945

PM7_Electronigativity_ev 3.7945

PM7_Back_Donation_Energy_ev -1.272375

PM7_Electrophilicity_ev 1.4145034138913448

OPENEYE_Name methyl 4-guanidinobutanoate

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

Canonical_SMILES COC(=O)CCCN=C(N)N

InChI 1/C6H13N3O2/c1-11-5(10)3-2-4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9)/f/h7-8H2

InChI_3D 1S/C6H13N3O2/c1-11-5(10)3-2-4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9)

AuxInfo 1/1/N:3,5,4,6,1,2,8,9,7,10,11/E:(7,8)/F:m/E:m/rA:24nCCCCCCNNNOOHHHHHHHHHHHHH/rB:;;s1;s4;s5;d2s6;s2;s2;d1;s1s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;/rC:;-3,-3.4641,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3.5,-4.3301,0;-3.5,-2.5981,0;1,0,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.25,-4.7631,0;-4,-4.3301,0;-4,-2.5981,0;-3.25,-2.1651,0;

Duplicates ChEBI182394_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182394_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182394_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182394_p0.sdf

Formula	C₆H₁₃N₃O₂
MW	159.19
InChIKey	ITPJUJKUKRFQHQ-UNXFWZPKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.07
logP	0.6136
PSA	90.7
MR	41.3408
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.62499
PM7_Total_Energy_ev	-2061.65217
PM7_Electronic_Energy_ev	-10325.93075
PM7_Dipole_Debye	4.82677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	1.295
PM7_COSMO_Area_square_ang	206.26
PM7_COSMO_Volue_cubic_ang	199.16
PM7_Electron_Affinity_ev	-1.295
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	10.179
PM7_Global_Hardness_ev	5.0895
PM7_Global_Softness_ev	0.19648295510364475
PM7_Chemical_Potential_ev	-3.7945
PM7_Electronigativity_ev	3.7945
PM7_Back_Donation_Energy_ev	-1.272375
PM7_Electrophilicity_ev	1.4145034138913448
OPENEYE_Name	methyl 4-guanidinobutanoate
SMILES	C(=O)(CCCN=C(N)N)OC
Canonical_SMILES	COC(=O)CCCN=C(N)N
InChI	1/C6H13N3O2/c1-11-5(10)3-2-4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9)/f/h7-8H2
InChI_3D	1S/C6H13N3O2/c1-11-5(10)3-2-4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9)
AuxInfo	1/1/N:3,5,4,6,1,2,8,9,7,10,11/E:(7,8)/F:m/E:m/rA:24nCCCCCCNNNOOHHHHHHHHHHHHH/rB:;;s1;s4;s5;d2s6;s2;s2;d1;s1s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;/rC:;-3,-3.4641,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3.5,-4.3301,0;-3.5,-2.5981,0;1,0,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.25,-4.7631,0;-4,-4.3301,0;-4,-2.5981,0;-3.25,-2.1651,0;
Duplicates	ChEBI182394_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182394_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182394_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182394_p0.sdf