CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28825 (8429)

Formula C₆H₁₃NO₂

MW 131.17

InChIKey ACZVSMNFVFBOTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

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 -2.21

logP 0.1673

PSA 37.3

MR 35.1022

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.801

PM7_Total_Energy_ev -1687.69035

PM7_Electronic_Energy_ev -8327.64625

PM7_Dipole_Debye 19.18141

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.979

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 174.53

PM7_COSMO_Volue_cubic_ang 179.28

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 7.979

PM7_Energy_Gap_ev 6.93

PM7_Global_Hardness_ev 3.465

PM7_Global_Softness_ev 0.2886002886002886

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -0.86625

PM7_Electrophilicity_ev 2.9402880230880233

OPENEYE_Name 3-(trimethylammonio)propanoate

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

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

InChI 1/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3

InChI_3D 1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3/p+1

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9/E:(1,2,3)(8,9)/CRV:7+1,8-1/rA:22nCCCCCCN+O-OHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s4s6;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;-2,-3.4641,0;-2.366,-2.0981,0;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-2.799,-1.8481,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;

Duplicates ChEBI28825

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28825.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28825.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28825.sdf

Formula	C₆H₁₃NO₂
MW	131.17
InChIKey	ACZVSMNFVFBOTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
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	-2.21
logP	0.1673
PSA	37.3
MR	35.1022
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.801
PM7_Total_Energy_ev	-1687.69035
PM7_Electronic_Energy_ev	-8327.64625
PM7_Dipole_Debye	19.18141
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.979
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	174.53
PM7_COSMO_Volue_cubic_ang	179.28
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	7.979
PM7_Energy_Gap_ev	6.93
PM7_Global_Hardness_ev	3.465
PM7_Global_Softness_ev	0.2886002886002886
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-0.86625
PM7_Electrophilicity_ev	2.9402880230880233
OPENEYE_Name	3-(trimethylammonio)propanoate
SMILES	C(=O)(CC[N+](C)(C)C)[O-]
Canonical_SMILES	OC(=O)CC[N+](C)(C)C
InChI	1/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3
InChI_3D	1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3/p+1
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9/E:(1,2,3)(8,9)/CRV:7+1,8-1/rA:22nCCCCCCN+O-OHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s4s6;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;-2,-3.4641,0;-2.366,-2.0981,0;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-2.799,-1.8481,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;
Duplicates	ChEBI28825
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28825.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28825.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28825.sdf