CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16758_t1 (5874)

Formula C₇H₁₃NO₃

MW 159.18

InChIKey LUAYVOHUVBSNPT-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 0.2191

PSA 57.53

MR 41.007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.12565

PM7_Total_Energy_ev -2105.3579

PM7_Electronic_Energy_ev -10988.0217

PM7_Dipole_Debye 21.24388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.163

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 192.89

PM7_COSMO_Volue_cubic_ang 204.43

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 8.163

PM7_Energy_Gap_ev 6.748

PM7_Global_Hardness_ev 3.374

PM7_Global_Softness_ev 0.2963841138114997

PM7_Chemical_Potential_ev -4.789

PM7_Electronigativity_ev 4.789

PM7_Back_Donation_Energy_ev -0.8435

PM7_Electrophilicity_ev 3.398713841138115

OPENEYE_Name (~{Z})-3-hydroxy-4-(trimethylammonio)but-2-enoate

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

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

InChI 1/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4H,5H2,1-3H3,(H-,9,10,11)/f/h9H

InChI_3D 1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4H,5H2,1-3H3,(H-,9,10,11)/p+1/b6-4-

AuxInfo 1/2/N:3,4,5,6,7,1,2,8,9,10,11/E:(1,2,3)(10,11)/F:m/E:m/CRV:8+1,11-1/rA:24nCCCCCCCN+OOO-HHHHHHHHHHHHH/rB:;;;;w1s2;s1;s3s4s5s7;s1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;s9;/rC:;1.5,.866,0;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;1,0,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,1.7321,0;2.5,.866,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;1.25,-.433,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;

Duplicates ChEBI16758_t1;ChEBI57885_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16758_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16758_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16758_t1.sdf

Formula	C₇H₁₃NO₃
MW	159.18
InChIKey	LUAYVOHUVBSNPT-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	0.2191
PSA	57.53
MR	41.007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.12565
PM7_Total_Energy_ev	-2105.3579
PM7_Electronic_Energy_ev	-10988.0217
PM7_Dipole_Debye	21.24388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.163
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	192.89
PM7_COSMO_Volue_cubic_ang	204.43
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	8.163
PM7_Energy_Gap_ev	6.748
PM7_Global_Hardness_ev	3.374
PM7_Global_Softness_ev	0.2963841138114997
PM7_Chemical_Potential_ev	-4.789
PM7_Electronigativity_ev	4.789
PM7_Back_Donation_Energy_ev	-0.8435
PM7_Electrophilicity_ev	3.398713841138115
OPENEYE_Name	(~{Z})-3-hydroxy-4-(trimethylammonio)but-2-enoate
SMILES	C(=CC(=O)[O-])(C[N+](C)(C)C)O
Canonical_SMILES	O/C(=CC(=O)O)/C[N+](C)(C)C
InChI	1/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4H,5H2,1-3H3,(H-,9,10,11)/f/h9H
InChI_3D	1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4H,5H2,1-3H3,(H-,9,10,11)/p+1/b6-4-
AuxInfo	1/2/N:3,4,5,6,7,1,2,8,9,10,11/E:(1,2,3)(10,11)/F:m/E:m/CRV:8+1,11-1/rA:24nCCCCCCCN+OOO-HHHHHHHHHHHHH/rB:;;;;w1s2;s1;s3s4s5s7;s1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;s9;/rC:;1.5,.866,0;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;1,0,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,1.7321,0;2.5,.866,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;1.25,-.433,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;
Duplicates	ChEBI16758_t1;ChEBI57885_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16758_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16758_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16758_t1.sdf