CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02302_p0 (2570)

Formula C₈H₁₈N₄O₂

MW 202.26

InChIKey HVPFXCBJHIIJGS-MSCSSKODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.91

logP 0.4554

PSA 99.74

MR 54.3376

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.34

PM7_Total_Energy_ev -2560.94004

PM7_Electronic_Energy_ev -15090.92535

PM7_Dipole_Debye 4.25289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.319

PM7_LUMO_Energy_ev 0.269

PM7_COSMO_Area_square_ang 254.81

PM7_COSMO_Volue_cubic_ang 257.4

PM7_Electron_Affinity_ev -0.269

PM7_Ionization_Energy_ev 8.319

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.025

PM7_Electronigativity_ev 4.025

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 1.886425826734979

OPENEYE_Name (2~{S})-2-amino-5-[[(~{Z})-~{N},~{N}'-dimethylcarbamimidoyl]amino]pentanoic acid

SMILES C(=O)(C(CCCNC(=NC)NC)N)O

Canonical_SMILES CN/C(=N/C)/NCCC[C@@H](C(=O)O)N

InChI 1/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/f/h10,12-13H

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

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,10,9,11,12,13,14/E:(1,2)(10,11)(13,14)/F:4,3,5,6,7,8,1,2,10,11,9,12,14,13/rA:32cCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;w2s3;s8;s2s4;s2s7;d1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s12;s14;/rC:;-3.9641,2.134,0;-5.6962,2.134,0;-3.0981,3.634,0;-2.2321,.134,0;-1.366,-.366,0;-3.0981,.634,0;-.5,-.866,0;-4.8301,2.634,0;.366,-1.366,0;-3.0981,2.634,0;-3.9641,1.134,0;1,0,0;-.5,.866,0;-5.4462,1.701,0;-5.9462,2.567,0;-6.1292,1.884,0;-3.5981,3.634,0;-2.5981,3.634,0;-3.0981,4.134,0;-1.9821,.567,0;-2.4821,-.299,0;-1.616,-.799,0;-1.116,.067,0;-2.8481,1.067,0;-3.3481,.201,0;-.75,-1.299,0;.366,-1.866,0;.799,-1.116,0;-2.6651,2.384,0;-4.3971,.884,0;-.25,1.299,0;

Duplicates DB02302_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02302_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02302_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02302_p0.sdf

Formula	C₈H₁₈N₄O₂
MW	202.26
InChIKey	HVPFXCBJHIIJGS-MSCSSKODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.91
logP	0.4554
PSA	99.74
MR	54.3376
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.34
PM7_Total_Energy_ev	-2560.94004
PM7_Electronic_Energy_ev	-15090.92535
PM7_Dipole_Debye	4.25289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.319
PM7_LUMO_Energy_ev	0.269
PM7_COSMO_Area_square_ang	254.81
PM7_COSMO_Volue_cubic_ang	257.4
PM7_Electron_Affinity_ev	-0.269
PM7_Ionization_Energy_ev	8.319
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.025
PM7_Electronigativity_ev	4.025
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	1.886425826734979
OPENEYE_Name	(2~{S})-2-amino-5-[[(~{Z})-~{N},~{N}'-dimethylcarbamimidoyl]amino]pentanoic acid
SMILES	C(=O)(C(CCCNC(=NC)NC)N)O
Canonical_SMILES	CN/C(=N/C)/NCCC[C@@H](C(=O)O)N
InChI	1/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/f/h10,12-13H
InChI_3D	1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,10,9,11,12,13,14/E:(1,2)(10,11)(13,14)/F:4,3,5,6,7,8,1,2,10,11,9,12,14,13/rA:32cCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;w2s3;s8;s2s4;s2s7;d1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s12;s14;/rC:;-3.9641,2.134,0;-5.6962,2.134,0;-3.0981,3.634,0;-2.2321,.134,0;-1.366,-.366,0;-3.0981,.634,0;-.5,-.866,0;-4.8301,2.634,0;.366,-1.366,0;-3.0981,2.634,0;-3.9641,1.134,0;1,0,0;-.5,.866,0;-5.4462,1.701,0;-5.9462,2.567,0;-6.1292,1.884,0;-3.5981,3.634,0;-2.5981,3.634,0;-3.0981,4.134,0;-1.9821,.567,0;-2.4821,-.299,0;-1.616,-.799,0;-1.116,.067,0;-2.8481,1.067,0;-3.3481,.201,0;-.75,-1.299,0;.366,-1.866,0;.799,-1.116,0;-2.6651,2.384,0;-4.3971,.884,0;-.25,1.299,0;
Duplicates	DB02302_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02302_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02302_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02302_p0.sdf