CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04486_p7 (4792)

Formula C₈H₁₉N₂O₂

MW 175.25

InChIKey KMPBBRFCAYFTMR-DKRLLRBHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.61

logP -1.1261

PSA 92.58

MR 50.272

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.21644

PM7_Total_Energy_ev -2196.47854

PM7_Electronic_Energy_ev -13625.29545

PM7_Dipole_Debye 2.09293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.511

PM7_LUMO_Energy_ev -2.75

PM7_COSMO_Area_square_ang 207.32

PM7_COSMO_Volue_cubic_ang 230.81

PM7_Electron_Affinity_ev 2.75

PM7_Ionization_Energy_ev 13.511

PM7_Energy_Gap_ev 10.761

PM7_Global_Hardness_ev 5.3805

PM7_Global_Softness_ev 0.18585633305454882

PM7_Chemical_Potential_ev -8.1305

PM7_Electronigativity_ev 8.1305

PM7_Back_Donation_Energy_ev -1.345125

PM7_Electrophilicity_ev 6.143019259362513

OPENEYE_Name (2~{S})-2,8-bis(azaniumyl)octanoate

SMILES C(=O)(C(CCCCCC[NH3+])[NH3+])[O-]

Canonical_SMILES [NH3+]CCCCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/p+1/fC8H19N2O2/h9-10H/q+1

InChI_3D 1S/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/p+2/t7-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,10,11,12/E:(11,12)/F:m/E:m/rA:31cCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s7;s8;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s9;s10;/rC:;-3.0981,.634,0;-3.9641,1.134,0;-2.2321,.134,0;-4.8301,1.634,0;-1.366,-.366,0;-5.6962,2.134,0;-.5,-.866,0;-6.5622,2.634,0;.366,-1.366,0;1,0,0;-.5,.866,0;-3.3481,.201,0;-2.8481,1.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-5.4462,2.567,0;-5.9462,1.701,0;-.75,-1.299,0;-6.3122,3.067,0;-6.8122,2.201,0;.116,-1.799,0;.616,-.933,0;-6.9952,2.884,0;.799,-1.616,0;

Duplicates DB04486_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04486_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04486_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04486_p7.sdf

Formula	C₈H₁₉N₂O₂
MW	175.25
InChIKey	KMPBBRFCAYFTMR-DKRLLRBHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.61
logP	-1.1261
PSA	92.58
MR	50.272
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.21644
PM7_Total_Energy_ev	-2196.47854
PM7_Electronic_Energy_ev	-13625.29545
PM7_Dipole_Debye	2.09293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.511
PM7_LUMO_Energy_ev	-2.75
PM7_COSMO_Area_square_ang	207.32
PM7_COSMO_Volue_cubic_ang	230.81
PM7_Electron_Affinity_ev	2.75
PM7_Ionization_Energy_ev	13.511
PM7_Energy_Gap_ev	10.761
PM7_Global_Hardness_ev	5.3805
PM7_Global_Softness_ev	0.18585633305454882
PM7_Chemical_Potential_ev	-8.1305
PM7_Electronigativity_ev	8.1305
PM7_Back_Donation_Energy_ev	-1.345125
PM7_Electrophilicity_ev	6.143019259362513
OPENEYE_Name	(2~{S})-2,8-bis(azaniumyl)octanoate
SMILES	C(=O)(C(CCCCCC[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/p+1/fC8H19N2O2/h9-10H/q+1
InChI_3D	1S/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/p+2/t7-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,10,11,12/E:(11,12)/F:m/E:m/rA:31cCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s7;s8;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s9;s10;/rC:;-3.0981,.634,0;-3.9641,1.134,0;-2.2321,.134,0;-4.8301,1.634,0;-1.366,-.366,0;-5.6962,2.134,0;-.5,-.866,0;-6.5622,2.634,0;.366,-1.366,0;1,0,0;-.5,.866,0;-3.3481,.201,0;-2.8481,1.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-5.4462,2.567,0;-5.9462,1.701,0;-.75,-1.299,0;-6.3122,3.067,0;-6.8122,2.201,0;.116,-1.799,0;.616,-.933,0;-6.9952,2.884,0;.799,-1.616,0;
Duplicates	DB04486_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04486_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04486_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04486_p7.sdf