CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21848_s0_p0 (7361)

Formula C₇H₁₆N₄O₂

MW 188.23

InChIKey XKCWNEVAXQCMGP-BHIIHEBENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.4

logP 0.5041

PSA 116.43

MR 49.4363

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.99235

PM7_Total_Energy_ev -2411.08099

PM7_Electronic_Energy_ev -13902.1086

PM7_Dipole_Debye 3.7387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev 0.436

PM7_COSMO_Area_square_ang 226.84

PM7_COSMO_Volue_cubic_ang 241

PM7_Electron_Affinity_ev -0.436

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 9.234

PM7_Global_Hardness_ev 4.617

PM7_Global_Softness_ev 0.21659085986571366

PM7_Chemical_Potential_ev -4.181

PM7_Electronigativity_ev 4.181

PM7_Back_Donation_Energy_ev -1.15425

PM7_Electrophilicity_ev 1.8930865280485163

OPENEYE_Name (2~{S})-2-amino-5-[carbamimidoyl(methyl)amino]pentanoic acid

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

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

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

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

AuxInfo 1/1/N:3,4,5,6,7,1,2,10,8,9,11,12,13/E:(9,10)(12,13)/F:3,4,5,6,7,1,2,10,8,9,11,13,12/rA:29cCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;w2;s2;s7;s2s3s6;d1;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;/rC:;-2,-5.1962,0;-3.5,-4.3301,0;-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;-3.5,-4.8301,0;-3.5,-3.8301,0;-4,-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;-.75,-4.7631,0;-2.25,-6.4952,0;-3,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;

Duplicates ChEBI21848_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21848_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21848_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21848_s0_p0.sdf

Formula	C₇H₁₆N₄O₂
MW	188.23
InChIKey	XKCWNEVAXQCMGP-BHIIHEBENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.4
logP	0.5041
PSA	116.43
MR	49.4363
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.99235
PM7_Total_Energy_ev	-2411.08099
PM7_Electronic_Energy_ev	-13902.1086
PM7_Dipole_Debye	3.7387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	0.436
PM7_COSMO_Area_square_ang	226.84
PM7_COSMO_Volue_cubic_ang	241
PM7_Electron_Affinity_ev	-0.436
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	9.234
PM7_Global_Hardness_ev	4.617
PM7_Global_Softness_ev	0.21659085986571366
PM7_Chemical_Potential_ev	-4.181
PM7_Electronigativity_ev	4.181
PM7_Back_Donation_Energy_ev	-1.15425
PM7_Electrophilicity_ev	1.8930865280485163
OPENEYE_Name	(2~{S})-2-amino-5-[carbamimidoyl(methyl)amino]pentanoic acid
SMILES	C(=O)(C(CCCN(C(=N)N)C)N)O
Canonical_SMILES	OC(=O)[C@H](CCCN(C(=N)N)C)N
InChI	1/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H3,9,10)(H,12,13)/f/h9,12H,10H2
InChI_3D	1S/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H3,9,10)(H,12,13)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,10,8,9,11,12,13/E:(9,10)(12,13)/F:3,4,5,6,7,1,2,10,8,9,11,13,12/rA:29cCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;w2;s2;s7;s2s3s6;d1;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;/rC:;-2,-5.1962,0;-3.5,-4.3301,0;-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;-3.5,-4.8301,0;-3.5,-3.8301,0;-4,-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;-.75,-4.7631,0;-2.25,-6.4952,0;-3,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;
Duplicates	ChEBI21848_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21848_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21848_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21848_s0_p0.sdf