CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03974_s0_p0 (4264)

Formula C₇H₁₆N₄O₂

MW 188.23

InChIKey QUOGESRFPZDMMT-GXOSLYBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.41

logP 0.9429

PSA 125.22

MR 49.342

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.33232

PM7_Total_Energy_ev -2411.24472

PM7_Electronic_Energy_ev -13529.31816

PM7_Dipole_Debye 3.50501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev 0.266

PM7_COSMO_Area_square_ang 236.76

PM7_COSMO_Volue_cubic_ang 240

PM7_Electron_Affinity_ev -0.266

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 9.297

PM7_Global_Hardness_ev 4.6485

PM7_Global_Softness_ev 0.21512315800795956

PM7_Chemical_Potential_ev -4.3825

PM7_Electronigativity_ev 4.3825

PM7_Back_Donation_Energy_ev -1.162125

PM7_Electrophilicity_ev 2.0658606270840054

OPENEYE_Name (2~{S})-2-amino-6-guanidino-hexanoic acid

SMILES C(=O)(C(CCCCNC(=N)N)N)O

Canonical_SMILES NC(=N)NCCCC[C@@H](C(=O)O)N

InChI 1/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/f/h9,11-12H,10H2

InChI_3D 1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/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:;;s3;s3;s4;s1s5;w2;s2;s7;s2s6;d1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s13;/rC:;-2.5,-6.0622,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;-3,-6.9282,0;-1.5,-6.0622,0;.366,-1.366,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-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;

Duplicates DB03974_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03974_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03974_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03974_s0_p0.sdf

Formula	C₇H₁₆N₄O₂
MW	188.23
InChIKey	QUOGESRFPZDMMT-GXOSLYBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.41
logP	0.9429
PSA	125.22
MR	49.342
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.33232
PM7_Total_Energy_ev	-2411.24472
PM7_Electronic_Energy_ev	-13529.31816
PM7_Dipole_Debye	3.50501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	0.266
PM7_COSMO_Area_square_ang	236.76
PM7_COSMO_Volue_cubic_ang	240
PM7_Electron_Affinity_ev	-0.266
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	9.297
PM7_Global_Hardness_ev	4.6485
PM7_Global_Softness_ev	0.21512315800795956
PM7_Chemical_Potential_ev	-4.3825
PM7_Electronigativity_ev	4.3825
PM7_Back_Donation_Energy_ev	-1.162125
PM7_Electrophilicity_ev	2.0658606270840054
OPENEYE_Name	(2~{S})-2-amino-6-guanidino-hexanoic acid
SMILES	C(=O)(C(CCCCNC(=N)N)N)O
Canonical_SMILES	NC(=N)NCCCC[C@@H](C(=O)O)N
InChI	1/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/f/h9,11-12H,10H2
InChI_3D	1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/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:;;s3;s3;s4;s1s5;w2;s2;s7;s2s6;d1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s13;/rC:;-2.5,-6.0622,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;-3,-6.9282,0;-1.5,-6.0622,0;.366,-1.366,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-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;
Duplicates	DB03974_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03974_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03974_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03974_s0_p0.sdf