CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192092 (105769)

Formula C₁₁H₂₁NO₄

MW 231.29

InChIKey OLQVCCWGONSOAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 0.2676

PSA 74.6

MR 60.499

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.19007

PM7_Total_Energy_ev -3000.74747

PM7_Electronic_Energy_ev -19339.9094

PM7_Dipole_Debye 19.41779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.908

PM7_LUMO_Energy_ev -1.41

PM7_COSMO_Area_square_ang 270.41

PM7_COSMO_Volue_cubic_ang 292.56

PM7_Electron_Affinity_ev 1.41

PM7_Ionization_Energy_ev 7.908

PM7_Energy_Gap_ev 6.498

PM7_Global_Hardness_ev 3.249

PM7_Global_Softness_ev 0.3077870113881194

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -0.81225

PM7_Electrophilicity_ev 3.3404556786703603

OPENEYE_Name (3~{R})-4-[dimethyl(2-oxopentyl)ammonio]-3-hydroxy-butanoate

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

Canonical_SMILES CCCC(=O)C[N+](C[C@@H](CC(=O)O)O)(C)C

InChI 1/C11H21NO4/c1-4-5-9(13)7-12(2,3)8-10(14)6-11(15)16/h10,14H,4-8H2,1-3H3

InChI_3D 1S/C11H21NO4/c1-4-5-9(13)7-12(2,3)8-10(14)6-11(15)16/h10,14H,4-8H2,1-3H3/p+1/t10-/m1/s1

AuxInfo 1/0/N:3,4,5,9,6,8,7,10,1,11,2,12,14,16,13,15/E:(2,3)(15,16)/CRV:12+1,15-1/rA:37cCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s3s6;;s8s10;s4s5s7s10;s2;d1;d2;s11;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s16;/rC:;-4.4641,-.2679,0;-1.5,-2.5981,0;-.134,2.2321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-3.5981,.2321,0;-1,-1.7321,0;-1.866,1.2321,0;-2.7321,.7321,0;-1,1.7321,0;-4.4641,-1.2679,0;1,0,0;-5.3301,.232,0;-3.2321,1.5981,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-3.8481,.6651,0;-3.3481,-.201,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.116,1.6651,0;-1.616,.799,0;-2.4821,.299,0;-3.7321,1.5981,0;

Duplicates ChEBI192092

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192092.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192092.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192092.sdf

Formula	C₁₁H₂₁NO₄
MW	231.29
InChIKey	OLQVCCWGONSOAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	0.2676
PSA	74.6
MR	60.499
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.19007
PM7_Total_Energy_ev	-3000.74747
PM7_Electronic_Energy_ev	-19339.9094
PM7_Dipole_Debye	19.41779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.908
PM7_LUMO_Energy_ev	-1.41
PM7_COSMO_Area_square_ang	270.41
PM7_COSMO_Volue_cubic_ang	292.56
PM7_Electron_Affinity_ev	1.41
PM7_Ionization_Energy_ev	7.908
PM7_Energy_Gap_ev	6.498
PM7_Global_Hardness_ev	3.249
PM7_Global_Softness_ev	0.3077870113881194
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-0.81225
PM7_Electrophilicity_ev	3.3404556786703603
OPENEYE_Name	(3~{R})-4-[dimethyl(2-oxopentyl)ammonio]-3-hydroxy-butanoate
SMILES	C(=O)(CCC)C[N+](C)(C)CC(CC(=O)[O-])O
Canonical_SMILES	CCCC(=O)C[N+](C[C@@H](CC(=O)O)O)(C)C
InChI	1/C11H21NO4/c1-4-5-9(13)7-12(2,3)8-10(14)6-11(15)16/h10,14H,4-8H2,1-3H3
InChI_3D	1S/C11H21NO4/c1-4-5-9(13)7-12(2,3)8-10(14)6-11(15)16/h10,14H,4-8H2,1-3H3/p+1/t10-/m1/s1
AuxInfo	1/0/N:3,4,5,9,6,8,7,10,1,11,2,12,14,16,13,15/E:(2,3)(15,16)/CRV:12+1,15-1/rA:37cCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s3s6;;s8s10;s4s5s7s10;s2;d1;d2;s11;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s16;/rC:;-4.4641,-.2679,0;-1.5,-2.5981,0;-.134,2.2321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-3.5981,.2321,0;-1,-1.7321,0;-1.866,1.2321,0;-2.7321,.7321,0;-1,1.7321,0;-4.4641,-1.2679,0;1,0,0;-5.3301,.232,0;-3.2321,1.5981,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-3.8481,.6651,0;-3.3481,-.201,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.116,1.6651,0;-1.616,.799,0;-2.4821,.299,0;-3.7321,1.5981,0;
Duplicates	ChEBI192092
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192092.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192092.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192092.sdf