CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16758_t0 (5873)

Formula C₇H₁₄NO₃

MW 160.19

InChIKey YNOWULSFLVIUDH-IANHHNONNA-O

Entry_Date 2023-11-01

Net_Charge 1

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 1

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 -0.58

logP -0.2636

PSA 54.37

MR 40.1092

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.47191

PM7_Total_Energy_ev -2114.50969

PM7_Electronic_Energy_ev -11194.25703

PM7_Dipole_Debye 7.52201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.775

PM7_LUMO_Energy_ev -4.479

PM7_COSMO_Area_square_ang 197.2

PM7_COSMO_Volue_cubic_ang 208.01

PM7_Electron_Affinity_ev 4.479

PM7_Ionization_Energy_ev 14.775

PM7_Energy_Gap_ev 10.296

PM7_Global_Hardness_ev 5.148

PM7_Global_Softness_ev 0.19425019425019424

PM7_Chemical_Potential_ev -9.627

PM7_Electronigativity_ev 9.627

PM7_Back_Donation_Energy_ev -1.287

PM7_Electrophilicity_ev 9.001469405594406

OPENEYE_Name (3-carboxy-2-oxo-propyl)-trimethyl-ammonium

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

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

InChI 1/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3/p+1/fC7H14NO3/h10H/q+1

InChI_3D 1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3/p+1

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,10,11/E:(1,2,3)(10,11)/F:3,4,5,6,7,1,2,8,9,11,10/E:(1,2,3)/CRV:8+1,11-1/rA:25nCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s3s4s5s7;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s11;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-1.866,1.2321,0;-.134,2.2321,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-1.616,.799,0;-2.116,1.6651,0;-2.299,.9821,0;.116,1.799,0;.299,2.4821,0;-.384,2.6651,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-.75,-3.0311,0;

Duplicates ChEBI16758_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16758_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16758_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16758_t0.sdf

Formula	C₇H₁₄NO₃
MW	160.19
InChIKey	YNOWULSFLVIUDH-IANHHNONNA-O
Entry_Date	2023-11-01
Net_Charge	1
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	1
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	-0.58
logP	-0.2636
PSA	54.37
MR	40.1092
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.47191
PM7_Total_Energy_ev	-2114.50969
PM7_Electronic_Energy_ev	-11194.25703
PM7_Dipole_Debye	7.52201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.775
PM7_LUMO_Energy_ev	-4.479
PM7_COSMO_Area_square_ang	197.2
PM7_COSMO_Volue_cubic_ang	208.01
PM7_Electron_Affinity_ev	4.479
PM7_Ionization_Energy_ev	14.775
PM7_Energy_Gap_ev	10.296
PM7_Global_Hardness_ev	5.148
PM7_Global_Softness_ev	0.19425019425019424
PM7_Chemical_Potential_ev	-9.627
PM7_Electronigativity_ev	9.627
PM7_Back_Donation_Energy_ev	-1.287
PM7_Electrophilicity_ev	9.001469405594406
OPENEYE_Name	(3-carboxy-2-oxo-propyl)-trimethyl-ammonium
SMILES	C(=O)(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	O=C(C[N+](C)(C)C)CC(=O)O
InChI	1/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3/p+1/fC7H14NO3/h10H/q+1
InChI_3D	1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3/p+1
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,10,11/E:(1,2,3)(10,11)/F:3,4,5,6,7,1,2,8,9,11,10/E:(1,2,3)/CRV:8+1,11-1/rA:25nCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s3s4s5s7;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s11;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-1.866,1.2321,0;-.134,2.2321,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-1.616,.799,0;-2.116,1.6651,0;-2.299,.9821,0;.116,1.799,0;.299,2.4821,0;-.384,2.6651,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-.75,-3.0311,0;
Duplicates	ChEBI16758_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16758_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16758_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16758_t0.sdf