CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21354_p7 (7318)

Formula C₇H₁₈N₂O₂

MW 162.23

InChIKey KPNBUPJZFJCCIQ-ARCIWUNONA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP -1.8179

PSA 81.58

MR 44.9782

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 261.39112

PM7_Total_Energy_ev -2050.34254

PM7_Electronic_Energy_ev -11487.13469

PM7_Dipole_Debye 15.18933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.41

PM7_LUMO_Energy_ev -6.661

PM7_COSMO_Area_square_ang 219.12

PM7_COSMO_Volue_cubic_ang 222.1

PM7_Electron_Affinity_ev 6.661

PM7_Ionization_Energy_ev 17.41

PM7_Energy_Gap_ev 10.749

PM7_Global_Hardness_ev 5.3745

PM7_Global_Softness_ev 0.18606381989022236

PM7_Chemical_Potential_ev -12.0355

PM7_Electronigativity_ev 12.0355

PM7_Back_Donation_Energy_ev -1.343625

PM7_Electrophilicity_ev 13.475975462833752

OPENEYE_Name [(1~{S})-5-azaniumyl-1-methoxycarbonyl-pentyl]ammonium

SMILES C(=O)(C(CCCC[NH3+])[NH3+])OC

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

InChI 1/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/p+2/fC7H18N2O2/h8-9H/q+2

InChI_3D 1S/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/p+2/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10,11/F:m/rA:29cCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s7;d1;s1s2;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s8;s9;/rC:;0,1.7321,0;-2.2321,.134,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;-.5,-.866,0;-4.8301,1.634,0;.366,-1.366,0;1,0,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-4.5801,2.067,0;-5.0801,1.201,0;.116,-1.799,0;.616,-.933,0;-5.2631,1.884,0;.799,-1.616,0;

Duplicates ChEBI21354_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21354_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21354_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21354_p7.sdf

Formula	C₇H₁₈N₂O₂
MW	162.23
InChIKey	KPNBUPJZFJCCIQ-ARCIWUNONA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	-1.8179
PSA	81.58
MR	44.9782
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	261.39112
PM7_Total_Energy_ev	-2050.34254
PM7_Electronic_Energy_ev	-11487.13469
PM7_Dipole_Debye	15.18933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.41
PM7_LUMO_Energy_ev	-6.661
PM7_COSMO_Area_square_ang	219.12
PM7_COSMO_Volue_cubic_ang	222.1
PM7_Electron_Affinity_ev	6.661
PM7_Ionization_Energy_ev	17.41
PM7_Energy_Gap_ev	10.749
PM7_Global_Hardness_ev	5.3745
PM7_Global_Softness_ev	0.18606381989022236
PM7_Chemical_Potential_ev	-12.0355
PM7_Electronigativity_ev	12.0355
PM7_Back_Donation_Energy_ev	-1.343625
PM7_Electrophilicity_ev	13.475975462833752
OPENEYE_Name	[(1~{S})-5-azaniumyl-1-methoxycarbonyl-pentyl]ammonium
SMILES	C(=O)(C(CCCC[NH3+])[NH3+])OC
Canonical_SMILES	COC(=O)[C@@H]([NH3+])CCCC[NH3+]
InChI	1/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/p+2/fC7H18N2O2/h8-9H/q+2
InChI_3D	1S/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/p+2/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10,11/F:m/rA:29cCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s7;d1;s1s2;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s8;s9;/rC:;0,1.7321,0;-2.2321,.134,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;-.5,-.866,0;-4.8301,1.634,0;.366,-1.366,0;1,0,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-4.5801,2.067,0;-5.0801,1.201,0;.116,-1.799,0;.616,-.933,0;-5.2631,1.884,0;.799,-1.616,0;
Duplicates	ChEBI21354_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21354_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21354_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21354_p7.sdf