CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27429_s0_p0 (7597)

Formula C₇H₁₆N₄O₃

MW 204.23

InChIKey UFBPWFODSIJGPL-QDUJEPQQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -5.42

logP -0.0863

PSA 145.45

MR 50.5038

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.64424

PM7_Total_Energy_ev -2706.59006

PM7_Electronic_Energy_ev -15472.83763

PM7_Dipole_Debye 4.47509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev 0.217

PM7_COSMO_Area_square_ang 239.19

PM7_COSMO_Volue_cubic_ang 248.96

PM7_Electron_Affinity_ev -0.217

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 9.18

PM7_Global_Hardness_ev 4.59

PM7_Global_Softness_ev 0.2178649237472767

PM7_Chemical_Potential_ev -4.373

PM7_Electronigativity_ev 4.373

PM7_Back_Donation_Energy_ev -1.1475

PM7_Electrophilicity_ev 2.0831295206971676

OPENEYE_Name (2~{S},4~{R})-2-amino-6-guanidino-4-hydroxy-hexanoic acid

SMILES C(=O)(C(CC(CCNC(=N)N)O)N)O

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

InChI 1/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/f/h9,11,13H,10H2

InChI_3D 1S/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5+/m1/s1

AuxInfo 1/1/N:3,5,4,7,6,1,2,10,8,9,11,14,12,13/E:(9,10)(13,14)/F:3,5,4,7,6,1,2,10,8,9,11,14,13,12/rA:30cCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s3s4;w2;s2;s6;s2s5;d1;s1;s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s13;s14;/rC:;-2.5,-6.0622,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-3,-6.9282,0;-1.5,-6.0622,0;.366,-1.366,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-2.366,-2.0981,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.067,-2.8481,0;-3.5,-6.9282,0;-1.25,-6.4952,0;-1.25,-5.6292,0;.799,-1.116,0;.366,-1.866,0;-3.5,-5.1962,0;-.25,1.299,0;-2.799,-2.3481,0;

Duplicates ChEBI27429_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27429_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27429_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27429_s0_p0.sdf

Formula	C₇H₁₆N₄O₃
MW	204.23
InChIKey	UFBPWFODSIJGPL-QDUJEPQQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-5.42
logP	-0.0863
PSA	145.45
MR	50.5038
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.64424
PM7_Total_Energy_ev	-2706.59006
PM7_Electronic_Energy_ev	-15472.83763
PM7_Dipole_Debye	4.47509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	0.217
PM7_COSMO_Area_square_ang	239.19
PM7_COSMO_Volue_cubic_ang	248.96
PM7_Electron_Affinity_ev	-0.217
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	9.18
PM7_Global_Hardness_ev	4.59
PM7_Global_Softness_ev	0.2178649237472767
PM7_Chemical_Potential_ev	-4.373
PM7_Electronigativity_ev	4.373
PM7_Back_Donation_Energy_ev	-1.1475
PM7_Electrophilicity_ev	2.0831295206971676
OPENEYE_Name	(2~{S},4~{R})-2-amino-6-guanidino-4-hydroxy-hexanoic acid
SMILES	C(=O)(C(CC(CCNC(=N)N)O)N)O
Canonical_SMILES	O[C@@H](C[C@@H](C(=O)O)N)CCNC(=N)N
InChI	1/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/f/h9,11,13H,10H2
InChI_3D	1S/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5+/m1/s1
AuxInfo	1/1/N:3,5,4,7,6,1,2,10,8,9,11,14,12,13/E:(9,10)(13,14)/F:3,5,4,7,6,1,2,10,8,9,11,14,13,12/rA:30cCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s3s4;w2;s2;s6;s2s5;d1;s1;s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s13;s14;/rC:;-2.5,-6.0622,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-3,-6.9282,0;-1.5,-6.0622,0;.366,-1.366,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-2.366,-2.0981,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.067,-2.8481,0;-3.5,-6.9282,0;-1.25,-6.4952,0;-1.25,-5.6292,0;.799,-1.116,0;.366,-1.866,0;-3.5,-5.1962,0;-.25,1.299,0;-2.799,-2.3481,0;
Duplicates	ChEBI27429_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27429_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27429_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27429_s0_p0.sdf