CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15980 (12698)

Formula C₁₀H₁₉NO₄

MW 217.26

InChIKey UFAHZIUFPNSHSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

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 0.42

logP 0.4891

PSA 63.6

MR 55.6152

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.28063

PM7_Total_Energy_ev -2850.90332

PM7_Electronic_Energy_ev -18243.65088

PM7_Dipole_Debye 18.36061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.66

PM7_LUMO_Energy_ev -1.193

PM7_COSMO_Area_square_ang 252.41

PM7_COSMO_Volue_cubic_ang 284.93

PM7_Electron_Affinity_ev 1.193

PM7_Ionization_Energy_ev 7.66

PM7_Energy_Gap_ev 6.467

PM7_Global_Hardness_ev 3.2335

PM7_Global_Softness_ev 0.3092624091541673

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -0.808375

PM7_Electrophilicity_ev 3.0298287072831296

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

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

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

InChI 1/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3

InChI_3D 1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/p+1/t8-/m1/s1

AuxInfo 1/0/N:3,4,5,6,8,7,9,10,1,2,11,12,13,14,15/E:(2,3,4)(12,13)/CRV:11+1,12-1/rA:34cCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s3;;s7s9;s4s5s6s9;s1;d1;d2;s2s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-1.134,-2.2321,0;-2.134,-3.9641,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;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;-1.701,-4.2141,0;-2.384,-4.3971,0;-2.567,-3.7141,0;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;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;

Duplicates DB15980

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15980.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15980.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15980.sdf

Formula	C₁₀H₁₉NO₄
MW	217.26
InChIKey	UFAHZIUFPNSHSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
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	0.42
logP	0.4891
PSA	63.6
MR	55.6152
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.28063
PM7_Total_Energy_ev	-2850.90332
PM7_Electronic_Energy_ev	-18243.65088
PM7_Dipole_Debye	18.36061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.66
PM7_LUMO_Energy_ev	-1.193
PM7_COSMO_Area_square_ang	252.41
PM7_COSMO_Volue_cubic_ang	284.93
PM7_Electron_Affinity_ev	1.193
PM7_Ionization_Energy_ev	7.66
PM7_Energy_Gap_ev	6.467
PM7_Global_Hardness_ev	3.2335
PM7_Global_Softness_ev	0.3092624091541673
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-0.808375
PM7_Electrophilicity_ev	3.0298287072831296
OPENEYE_Name	(3~{R})-3-propanoyloxy-4-(trimethylammonio)butanoate
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(=O)CC)[O-]
Canonical_SMILES	CCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3
InChI_3D	1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/p+1/t8-/m1/s1
AuxInfo	1/0/N:3,4,5,6,8,7,9,10,1,2,11,12,13,14,15/E:(2,3,4)(12,13)/CRV:11+1,12-1/rA:34cCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s3;;s7s9;s4s5s6s9;s1;d1;d2;s2s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-1.134,-2.2321,0;-2.134,-3.9641,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;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;-1.701,-4.2141,0;-2.384,-4.3971,0;-2.567,-3.7141,0;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;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;
Duplicates	DB15980
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15980.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15980.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15980.sdf