CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184043_s0_p7 (98779)

Formula C₇H₁₆NO₂

MW 146.21

InChIKey TVZNFYXAPXOARC-YKEZJYMYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP -0.0399

PSA 53.94

MR 41.0131

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.93367

PM7_Total_Energy_ev -1846.42282

PM7_Electronic_Energy_ev -9893.32801

PM7_Dipole_Debye 7.61794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.711

PM7_LUMO_Energy_ev -4.232

PM7_COSMO_Area_square_ang 200.91

PM7_COSMO_Volue_cubic_ang 202.5

PM7_Electron_Affinity_ev 4.232

PM7_Ionization_Energy_ev 14.711

PM7_Energy_Gap_ev 10.479

PM7_Global_Hardness_ev 5.2395

PM7_Global_Softness_ev 0.190857906288768

PM7_Chemical_Potential_ev -9.4715

PM7_Electronigativity_ev 9.4715

PM7_Back_Donation_Energy_ev -1.309875

PM7_Electrophilicity_ev 8.560865755320163

OPENEYE_Name [(1~{S})-1-methoxycarbonylpentyl]ammonium

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

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

InChI 1/C7H15NO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5,8H2,1-2H3/p+1/fC7H16NO2/h8H/q+1

InChI_3D 1S/C7H15NO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5,8H2,1-2H3/p+1/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10/F:m/rA:26cCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s6;s7;d1;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;2.9641,-2.866,0;0,1.7321,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI184043_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184043_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184043_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184043_s0_p7.sdf

Formula	C₇H₁₆NO₂
MW	146.21
InChIKey	TVZNFYXAPXOARC-YKEZJYMYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	-0.0399
PSA	53.94
MR	41.0131
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.93367
PM7_Total_Energy_ev	-1846.42282
PM7_Electronic_Energy_ev	-9893.32801
PM7_Dipole_Debye	7.61794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.711
PM7_LUMO_Energy_ev	-4.232
PM7_COSMO_Area_square_ang	200.91
PM7_COSMO_Volue_cubic_ang	202.5
PM7_Electron_Affinity_ev	4.232
PM7_Ionization_Energy_ev	14.711
PM7_Energy_Gap_ev	10.479
PM7_Global_Hardness_ev	5.2395
PM7_Global_Softness_ev	0.190857906288768
PM7_Chemical_Potential_ev	-9.4715
PM7_Electronigativity_ev	9.4715
PM7_Back_Donation_Energy_ev	-1.309875
PM7_Electrophilicity_ev	8.560865755320163
OPENEYE_Name	[(1~{S})-1-methoxycarbonylpentyl]ammonium
SMILES	C(=O)(C(CCCC)[NH3+])OC
Canonical_SMILES	CCCC[C@@H](C(=O)OC)[NH3+]
InChI	1/C7H15NO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5,8H2,1-2H3/p+1/fC7H16NO2/h8H/q+1
InChI_3D	1S/C7H15NO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5,8H2,1-2H3/p+1/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10/F:m/rA:26cCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s6;s7;d1;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;2.9641,-2.866,0;0,1.7321,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI184043_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184043_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184043_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184043_s0_p7.sdf