CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01985_s0_p7 (2235)

Formula C₈H₁₆N₄O₃

MW 216.24

InChIKey SNEIUMQYRCDYCH-NIQWLZBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP 0.635

PSA 130.47

MR 55.406

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.45636

PM7_Total_Energy_ev -2829.6856

PM7_Electronic_Energy_ev -17831.47768

PM7_Dipole_Debye 9.6142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 231.67

PM7_COSMO_Volue_cubic_ang 255.01

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.727

PM7_Global_Hardness_ev 4.3635

PM7_Global_Softness_ev 0.22917382834880257

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -1.090875

PM7_Electrophilicity_ev 2.6560570929299874

OPENEYE_Name (2~{S})-2-acetamido-5-[[amino(azaniumylidene)methyl]amino]pentanoate

SMILES C(=O)(C)NC(C(=O)[O-])CCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)O)NC(=O)C

InChI 1/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/f/h11-12H,9-10H2

InChI_3D 1S/C8H17N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6,11H,2-4,9-10H2,1H3,(H,12,13)(H,14,15)/t6-/m0/s1

AuxInfo 1/1/N:4,5,6,7,1,8,2,3,9,10,12,11,13,14,15/E:(9,10)(14,15)/F:m/E:m/rA:31cCCCCCCCCN+NNNOOO-HHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s6;d3;s3;s1s8;s3s7;d1;d2;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s9;/rC:;-.866,2.2321,0;3,5.1962,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;3.5,4.3301,0;3.5,6.0622,0;-.5,.866,0;2,5.1962,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;3.25,3.8971,0;4,6.0622,0;3.25,6.4952,0;-1,.866,0;1.75,5.6292,0;4,4.3301,0;

Duplicates DB01985_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01985_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01985_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01985_s0_p7.sdf

Formula	C₈H₁₆N₄O₃
MW	216.24
InChIKey	SNEIUMQYRCDYCH-NIQWLZBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	0.635
PSA	130.47
MR	55.406
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.45636
PM7_Total_Energy_ev	-2829.6856
PM7_Electronic_Energy_ev	-17831.47768
PM7_Dipole_Debye	9.6142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	231.67
PM7_COSMO_Volue_cubic_ang	255.01
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.727
PM7_Global_Hardness_ev	4.3635
PM7_Global_Softness_ev	0.22917382834880257
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-1.090875
PM7_Electrophilicity_ev	2.6560570929299874
OPENEYE_Name	(2~{S})-2-acetamido-5-[[amino(azaniumylidene)methyl]amino]pentanoate
SMILES	C(=O)(C)NC(C(=O)[O-])CCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)O)NC(=O)C
InChI	1/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/f/h11-12H,9-10H2
InChI_3D	1S/C8H17N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6,11H,2-4,9-10H2,1H3,(H,12,13)(H,14,15)/t6-/m0/s1
AuxInfo	1/1/N:4,5,6,7,1,8,2,3,9,10,12,11,13,14,15/E:(9,10)(14,15)/F:m/E:m/rA:31cCCCCCCCCN+NNNOOO-HHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s6;d3;s3;s1s8;s3s7;d1;d2;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s9;/rC:;-.866,2.2321,0;3,5.1962,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;3.5,4.3301,0;3.5,6.0622,0;-.5,.866,0;2,5.1962,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;3.25,3.8971,0;4,6.0622,0;3.25,6.4952,0;-1,.866,0;1.75,5.6292,0;4,4.3301,0;
Duplicates	DB01985_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01985_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01985_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01985_s0_p7.sdf