CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7676_s0 (3436)

Formula C₁₁H₂₁NO₄

MW 231.29

InChIKey QWYFHHGCZUCMBN-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 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 0.8792

PSA 63.6

MR 60.4222

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.47137

PM7_Total_Energy_ev -3000.87013

PM7_Electronic_Energy_ev -19897.9579

PM7_Dipole_Debye 18.31916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.655

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 272.09

PM7_COSMO_Volue_cubic_ang 305.43

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 7.655

PM7_Energy_Gap_ev 6.465

PM7_Global_Hardness_ev 3.2325

PM7_Global_Softness_ev 0.30935808197989173

PM7_Chemical_Potential_ev -4.4225

PM7_Electronigativity_ev 4.4225

PM7_Back_Donation_Energy_ev -0.808125

PM7_Electrophilicity_ev 3.025290989945862

OPENEYE_Name (3~{R})-3-butanoyloxy-4-(trimethylammonio)butanoate

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

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

InChI 1/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3

InChI_3D 1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/p+1/t9-/m1/s1

AuxInfo 1/0/N:3,4,5,6,9,8,7,10,11,1,2,12,13,14,15,16/E:(2,3,4)(13,14)/CRV:12+1,13-1/rA:37cCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s8;;s7s10;s4s5s6s10;s1;d1;d2;s2s11;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-1.134,-2.2321,0;-2.634,-4.8301,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-2.134,-3.9641,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-1.634,-1.366,0;-.134,-2.2321,0;-2.201,-5.0801,0;-3.067,-4.5801,0;-2.884,-5.2631,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;-1.201,-3.3481,0;-2.067,-2.8481,0;-2.567,-3.7141,0;-1.701,-4.2141,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;

Duplicates ChEBI7676_s0;ChEBI21949

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7676_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7676_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7676_s0.sdf

Formula	C₁₁H₂₁NO₄
MW	231.29
InChIKey	QWYFHHGCZUCMBN-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	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	0.8792
PSA	63.6
MR	60.4222
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.47137
PM7_Total_Energy_ev	-3000.87013
PM7_Electronic_Energy_ev	-19897.9579
PM7_Dipole_Debye	18.31916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.655
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	272.09
PM7_COSMO_Volue_cubic_ang	305.43
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	7.655
PM7_Energy_Gap_ev	6.465
PM7_Global_Hardness_ev	3.2325
PM7_Global_Softness_ev	0.30935808197989173
PM7_Chemical_Potential_ev	-4.4225
PM7_Electronigativity_ev	4.4225
PM7_Back_Donation_Energy_ev	-0.808125
PM7_Electrophilicity_ev	3.025290989945862
OPENEYE_Name	(3~{R})-3-butanoyloxy-4-(trimethylammonio)butanoate
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(=O)CCC)[O-]
Canonical_SMILES	CCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3
InChI_3D	1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/p+1/t9-/m1/s1
AuxInfo	1/0/N:3,4,5,6,9,8,7,10,11,1,2,12,13,14,15,16/E:(2,3,4)(13,14)/CRV:12+1,13-1/rA:37cCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s8;;s7s10;s4s5s6s10;s1;d1;d2;s2s11;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-1.134,-2.2321,0;-2.634,-4.8301,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-2.134,-3.9641,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-1.634,-1.366,0;-.134,-2.2321,0;-2.201,-5.0801,0;-3.067,-4.5801,0;-2.884,-5.2631,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;-1.201,-3.3481,0;-2.067,-2.8481,0;-2.567,-3.7141,0;-1.701,-4.2141,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;
Duplicates	ChEBI7676_s0;ChEBI21949
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7676_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7676_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7676_s0.sdf