CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01686_p0 (1918)

Formula C₈H₁₈N₄O₂

MW 202.26

InChIKey YDGMGEXADBMOMJ-GLQJTRGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.24

logP 0.4554

PSA 104.94

MR 54.3376

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.05906

PM7_Total_Energy_ev -2560.92045

PM7_Electronic_Energy_ev -15310.78321

PM7_Dipole_Debye 6.74553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.332

PM7_LUMO_Energy_ev 0.931

PM7_COSMO_Area_square_ang 248.6

PM7_COSMO_Volue_cubic_ang 259.05

PM7_Electron_Affinity_ev -0.931

PM7_Ionization_Energy_ev 8.332

PM7_Energy_Gap_ev 9.263

PM7_Global_Hardness_ev 4.6315

PM7_Global_Softness_ev 0.21591277124041888

PM7_Chemical_Potential_ev -3.7005

PM7_Electronigativity_ev 3.7005

PM7_Back_Donation_Energy_ev -1.157875

PM7_Electrophilicity_ev 1.4783223847565583

OPENEYE_Name (2~{S})-2-amino-5-[(~{E})-[amino(dimethylamino)methylene]amino]pentanoic acid

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

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

InChI 1/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/f/h13H,10H2

InChI_3D 1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,11,10,9,12,13,14/E:(1,2)(13,14)/F:3,4,5,6,7,8,1,2,11,10,9,12,14,13/E:(1,2)/rA:32cCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;w2s7;s2;s8;s2s3s4;d1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s14;/rC:;-2,-5.1962,0;-2,-6.9282,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-5.1962,0;-1.366,-.366,0;-2.5,-6.0622,0;1,0,0;-.5,.866,0;-1.567,-6.6782,0;-2.433,-7.1782,0;-1.75,-7.3612,0;-3.5,-6.5622,0;-3.5,-5.5622,0;-4,-6.0622,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.067,-1.116,0;-.75,-4.7631,0;-.75,-5.6292,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;

Duplicates DB01686_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01686_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01686_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01686_p0.sdf

Formula	C₈H₁₈N₄O₂
MW	202.26
InChIKey	YDGMGEXADBMOMJ-GLQJTRGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.24
logP	0.4554
PSA	104.94
MR	54.3376
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.05906
PM7_Total_Energy_ev	-2560.92045
PM7_Electronic_Energy_ev	-15310.78321
PM7_Dipole_Debye	6.74553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.332
PM7_LUMO_Energy_ev	0.931
PM7_COSMO_Area_square_ang	248.6
PM7_COSMO_Volue_cubic_ang	259.05
PM7_Electron_Affinity_ev	-0.931
PM7_Ionization_Energy_ev	8.332
PM7_Energy_Gap_ev	9.263
PM7_Global_Hardness_ev	4.6315
PM7_Global_Softness_ev	0.21591277124041888
PM7_Chemical_Potential_ev	-3.7005
PM7_Electronigativity_ev	3.7005
PM7_Back_Donation_Energy_ev	-1.157875
PM7_Electrophilicity_ev	1.4783223847565583
OPENEYE_Name	(2~{S})-2-amino-5-[(~{E})-[amino(dimethylamino)methylene]amino]pentanoic acid
SMILES	C(=O)(C(CCCN=C(N)N(C)C)N)O
Canonical_SMILES	OC(=O)[C@H](CCC/N=C(/N(C)C)N)N
InChI	1/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/f/h13H,10H2
InChI_3D	1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,11,10,9,12,13,14/E:(1,2)(13,14)/F:3,4,5,6,7,8,1,2,11,10,9,12,14,13/E:(1,2)/rA:32cCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;w2s7;s2;s8;s2s3s4;d1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s14;/rC:;-2,-5.1962,0;-2,-6.9282,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-5.1962,0;-1.366,-.366,0;-2.5,-6.0622,0;1,0,0;-.5,.866,0;-1.567,-6.6782,0;-2.433,-7.1782,0;-1.75,-7.3612,0;-3.5,-6.5622,0;-3.5,-5.5622,0;-4,-6.0622,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.067,-1.116,0;-.75,-4.7631,0;-.75,-5.6292,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;
Duplicates	DB01686_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01686_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01686_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01686_p0.sdf