CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02302_p7 (2571)

Formula C₈H₁₉N₄O₂

MW 203.26

InChIKey HVPFXCBJHIIJGS-WZVQSYIWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.2

logP -0.7475

PSA 112.85

MR 56.558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.24332

PM7_Total_Energy_ev -2568.36276

PM7_Electronic_Energy_ev -16807.70194

PM7_Dipole_Debye 7.11695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.765

PM7_LUMO_Energy_ev -2.743

PM7_COSMO_Area_square_ang 232.1

PM7_COSMO_Volue_cubic_ang 257.94

PM7_Electron_Affinity_ev 2.743

PM7_Ionization_Energy_ev 12.765

PM7_Energy_Gap_ev 10.022

PM7_Global_Hardness_ev 5.011

PM7_Global_Softness_ev 0.19956096587507482

PM7_Chemical_Potential_ev -7.754

PM7_Electronigativity_ev 7.754

PM7_Back_Donation_Energy_ev -1.25275

PM7_Electrophilicity_ev 5.999253242865695

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(~{Z})-methylamino(methyliminio)methyl]amino]pentanoate

SMILES C(=O)(C(CCCNC(=[NH+]C)NC)[NH3+])[O-]

Canonical_SMILES CN/C(=[NH]/C)/NCCC[C@@H](C(=O)O)[NH3+]

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)/p+1/fC8H19N4O2/h9-12H/q+1

InChI_3D 1S/C8H19N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6,10-12H,3-5,9H2,1-2H3,(H,13,14)/p+1/b10-8-/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:m/E:m/rA:33cCCCCCCCCN+N+NNOO-HHHHHHHHHHHHHHHHHHH/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;s9;s10;/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;.116,-1.799,0;.616,-.933,0;-2.6651,2.384,0;-4.3971,.884,0;-4.8301,3.134,0;.799,-1.616,0;

Duplicates DB02302_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02302_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02302_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02302_p7.sdf

Formula	C₈H₁₉N₄O₂
MW	203.26
InChIKey	HVPFXCBJHIIJGS-WZVQSYIWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.2
logP	-0.7475
PSA	112.85
MR	56.558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.24332
PM7_Total_Energy_ev	-2568.36276
PM7_Electronic_Energy_ev	-16807.70194
PM7_Dipole_Debye	7.11695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.765
PM7_LUMO_Energy_ev	-2.743
PM7_COSMO_Area_square_ang	232.1
PM7_COSMO_Volue_cubic_ang	257.94
PM7_Electron_Affinity_ev	2.743
PM7_Ionization_Energy_ev	12.765
PM7_Energy_Gap_ev	10.022
PM7_Global_Hardness_ev	5.011
PM7_Global_Softness_ev	0.19956096587507482
PM7_Chemical_Potential_ev	-7.754
PM7_Electronigativity_ev	7.754
PM7_Back_Donation_Energy_ev	-1.25275
PM7_Electrophilicity_ev	5.999253242865695
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(~{Z})-methylamino(methyliminio)methyl]amino]pentanoate
SMILES	C(=O)(C(CCCNC(=[NH+]C)NC)[NH3+])[O-]
Canonical_SMILES	CN/C(=[NH]/C)/NCCC[C@@H](C(=O)O)[NH3+]
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)/p+1/fC8H19N4O2/h9-12H/q+1
InChI_3D	1S/C8H19N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6,10-12H,3-5,9H2,1-2H3,(H,13,14)/p+1/b10-8-/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:m/E:m/rA:33cCCCCCCCCN+N+NNOO-HHHHHHHHHHHHHHHHHHH/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;s9;s10;/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;.116,-1.799,0;.616,-.933,0;-2.6651,2.384,0;-4.3971,.884,0;-4.8301,3.134,0;.799,-1.616,0;
Duplicates	DB02302_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02302_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02302_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02302_p7.sdf