CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11946 (4826)

Formula C₇H₁₃NO₂

MW 143.19

InChIKey GUYHPGUANSLONG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 4

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 0.88

logP 0.3334

PSA 37.3

MR 39.4352

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.23934

PM7_Total_Energy_ev -1809.57871

PM7_Electronic_Energy_ev -9112.00357

PM7_Dipole_Debye 21.87558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.854

PM7_LUMO_Energy_ev -1.335

PM7_COSMO_Area_square_ang 187.78

PM7_COSMO_Volue_cubic_ang 197.73

PM7_Electron_Affinity_ev 1.335

PM7_Ionization_Energy_ev 7.854

PM7_Energy_Gap_ev 6.519

PM7_Global_Hardness_ev 3.2595

PM7_Global_Softness_ev 0.3067955207853965

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -0.814875

PM7_Electrophilicity_ev 3.2381393235158766

OPENEYE_Name (~{E})-4-(trimethylammonio)but-2-enoate

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

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

InChI 1/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3

InChI_3D 1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/b5-4+

AuxInfo 1/0/N:4,5,6,2,1,7,3,8,9,10/E:(1,2,3)(9,10)/CRV:8+1,9-1/rA:23nCCCCCCCN+O-OHHHHHHHHHHHHH/rB:w1;s1;;;;s2;s4s5s6s7;s3;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.5,-.866,0;-.5,.866,0;1,-3.4641,0;1.366,-2.0981,0;-.366,-3.0981,0;0,-1.7321,0;.5,-2.5981,0;0,1.7321,0;-1.5,.866,0;.5,0,0;-1,-.866,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;1.616,-2.5311,0;1.116,-1.6651,0;1.799,-1.8481,0;-.616,-2.6651,0;-.116,-3.5311,0;-.799,-3.3481,0;-.433,-1.9821,0;.433,-1.4821,0;

Duplicates ChEBI11946;ChEBI17237

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11946.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11946.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11946.sdf

Formula	C₇H₁₃NO₂
MW	143.19
InChIKey	GUYHPGUANSLONG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	4
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	0.88
logP	0.3334
PSA	37.3
MR	39.4352
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.23934
PM7_Total_Energy_ev	-1809.57871
PM7_Electronic_Energy_ev	-9112.00357
PM7_Dipole_Debye	21.87558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.854
PM7_LUMO_Energy_ev	-1.335
PM7_COSMO_Area_square_ang	187.78
PM7_COSMO_Volue_cubic_ang	197.73
PM7_Electron_Affinity_ev	1.335
PM7_Ionization_Energy_ev	7.854
PM7_Energy_Gap_ev	6.519
PM7_Global_Hardness_ev	3.2595
PM7_Global_Softness_ev	0.3067955207853965
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-0.814875
PM7_Electrophilicity_ev	3.2381393235158766
OPENEYE_Name	(~{E})-4-(trimethylammonio)but-2-enoate
SMILES	C(=CC[N+](C)(C)C)C(=O)[O-]
Canonical_SMILES	OC(=O)/C=C/C[N+](C)(C)C
InChI	1/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3
InChI_3D	1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/b5-4+
AuxInfo	1/0/N:4,5,6,2,1,7,3,8,9,10/E:(1,2,3)(9,10)/CRV:8+1,9-1/rA:23nCCCCCCCN+O-OHHHHHHHHHHHHH/rB:w1;s1;;;;s2;s4s5s6s7;s3;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.5,-.866,0;-.5,.866,0;1,-3.4641,0;1.366,-2.0981,0;-.366,-3.0981,0;0,-1.7321,0;.5,-2.5981,0;0,1.7321,0;-1.5,.866,0;.5,0,0;-1,-.866,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;1.616,-2.5311,0;1.116,-1.6651,0;1.799,-1.8481,0;-.616,-2.6651,0;-.116,-3.5311,0;-.799,-3.3481,0;-.433,-1.9821,0;.433,-1.4821,0;
Duplicates	ChEBI11946;ChEBI17237
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11946.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11946.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11946.sdf