CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16244 (5490)

Formula C₇H₁₅NO₂

MW 145.2

InChIKey JHPNVNIEXXLNTR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 0.5574

PSA 37.3

MR 39.9092

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.62604

PM7_Total_Energy_ev -1837.16437

PM7_Electronic_Energy_ev -9564.32524

PM7_Dipole_Debye 24.72843

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.279

PM7_LUMO_Energy_ev -1.556

PM7_COSMO_Area_square_ang 194.8

PM7_COSMO_Volue_cubic_ang 201.52

PM7_Electron_Affinity_ev 1.556

PM7_Ionization_Energy_ev 7.279

PM7_Energy_Gap_ev 5.723

PM7_Global_Hardness_ev 2.8615

PM7_Global_Softness_ev 0.34946706272933775

PM7_Chemical_Potential_ev -4.4175

PM7_Electronigativity_ev 4.4175

PM7_Back_Donation_Energy_ev -0.715375

PM7_Electrophilicity_ev 3.4098036431941288

OPENEYE_Name 4-(trimethylammonio)butanoate

SMILES C(=O)(CCC[N+](C)(C)C)[O-]

Canonical_SMILES OC(=O)CCC[N+](C)(C)C

InChI 1/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3

InChI_3D 1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1

AuxInfo 1/0/N:2,3,4,6,5,7,1,8,9,10/E:(1,2,3)(9,10)/CRV:8+1,9-1/rA:25nCCCCCCCN+O-OHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s4s7;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;

Duplicates ChEBI16244

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16244.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16244.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16244.sdf

Formula	C₇H₁₅NO₂
MW	145.2
InChIKey	JHPNVNIEXXLNTR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	0.5574
PSA	37.3
MR	39.9092
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.62604
PM7_Total_Energy_ev	-1837.16437
PM7_Electronic_Energy_ev	-9564.32524
PM7_Dipole_Debye	24.72843
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.279
PM7_LUMO_Energy_ev	-1.556
PM7_COSMO_Area_square_ang	194.8
PM7_COSMO_Volue_cubic_ang	201.52
PM7_Electron_Affinity_ev	1.556
PM7_Ionization_Energy_ev	7.279
PM7_Energy_Gap_ev	5.723
PM7_Global_Hardness_ev	2.8615
PM7_Global_Softness_ev	0.34946706272933775
PM7_Chemical_Potential_ev	-4.4175
PM7_Electronigativity_ev	4.4175
PM7_Back_Donation_Energy_ev	-0.715375
PM7_Electrophilicity_ev	3.4098036431941288
OPENEYE_Name	4-(trimethylammonio)butanoate
SMILES	C(=O)(CCC[N+](C)(C)C)[O-]
Canonical_SMILES	OC(=O)CCC[N+](C)(C)C
InChI	1/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3
InChI_3D	1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1
AuxInfo	1/0/N:2,3,4,6,5,7,1,8,9,10/E:(1,2,3)(9,10)/CRV:8+1,9-1/rA:25nCCCCCCCN+O-OHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s4s7;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;
Duplicates	ChEBI16244
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16244.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16244.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16244.sdf