CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188408 (102737)

Formula C₉H₁₈NO₄

MW 204.25

InChIKey JQLBLDAELQDYMK-LATQVHNKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.82

logP 0.1006

PSA 63.6

MR 50.8082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.25589

PM7_Total_Energy_ev -2709.84708

PM7_Electronic_Energy_ev -15359.4851

PM7_Dipole_Debye 18.54422

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.246

PM7_LUMO_Energy_ev -4.517

PM7_COSMO_Area_square_ang 253.42

PM7_COSMO_Volue_cubic_ang 263.68

PM7_Electron_Affinity_ev 4.517

PM7_Ionization_Energy_ev 13.246

PM7_Energy_Gap_ev 8.729

PM7_Global_Hardness_ev 4.3645

PM7_Global_Softness_ev 0.2291213197388017

PM7_Chemical_Potential_ev -8.8815

PM7_Electronigativity_ev 8.8815

PM7_Back_Donation_Energy_ev -1.091125

PM7_Electrophilicity_ev 9.036664251346087

OPENEYE_Name 2-(3-carboxypropanoyloxy)ethyl-trimethyl-ammonium

SMILES C(=O)(CCC(=O)OCC[N+](C)(C)C)O

Canonical_SMILES OC(=O)CCC(=O)OCC[N+](C)(C)C

InChI 1/C9H17NO4/c1-10(2,3)6-7-14-9(13)5-4-8(11)12/h4-7H2,1-3H3/p+1/fC9H18NO4/h11H/q+1

InChI_3D 1S/C9H17NO4/c1-10(2,3)6-7-14-9(13)5-4-8(11)12/h4-7H2,1-3H3/p+1

AuxInfo 1/1/N:3,4,5,6,7,8,9,1,2,10,11,13,12,14/E:(1,2,3)(11,12)/F:3,4,5,6,7,8,9,1,2,10,13,11,12,14/E:(1,2,3)/CRV:10+1,12-1/rA:32nCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s8;s3s4s5s8;d1;d2;s1;s2s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;/rC:;-2.2321,.134,0;-3.0981,-4.366,0;-4.0981,-3.366,0;-2.0981,-3.366,0;-.5,-.866,0;-1.366,-.366,0;-3.0981,-2.366,0;-3.0981,-1.366,0;-3.0981,-3.366,0;1,0,0;-2.2321,1.134,0;-.5,.866,0;-3.0981,-.366,0;-2.5981,-4.366,0;-3.5981,-4.366,0;-3.0981,-4.866,0;-4.0981,-2.866,0;-4.0981,-3.866,0;-4.5981,-3.366,0;-2.0981,-2.866,0;-2.0981,-3.866,0;-1.5981,-3.366,0;-.75,-1.299,0;-.067,-1.116,0;-1.616,-.799,0;-1.116,.067,0;-2.5981,-2.366,0;-3.5981,-2.366,0;-2.5981,-1.366,0;-3.5981,-1.366,0;-.25,1.299,0;

Duplicates ChEBI188408

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188408.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188408.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188408.sdf

Formula	C₉H₁₈NO₄
MW	204.25
InChIKey	JQLBLDAELQDYMK-LATQVHNKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.82
logP	0.1006
PSA	63.6
MR	50.8082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.25589
PM7_Total_Energy_ev	-2709.84708
PM7_Electronic_Energy_ev	-15359.4851
PM7_Dipole_Debye	18.54422
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.246
PM7_LUMO_Energy_ev	-4.517
PM7_COSMO_Area_square_ang	253.42
PM7_COSMO_Volue_cubic_ang	263.68
PM7_Electron_Affinity_ev	4.517
PM7_Ionization_Energy_ev	13.246
PM7_Energy_Gap_ev	8.729
PM7_Global_Hardness_ev	4.3645
PM7_Global_Softness_ev	0.2291213197388017
PM7_Chemical_Potential_ev	-8.8815
PM7_Electronigativity_ev	8.8815
PM7_Back_Donation_Energy_ev	-1.091125
PM7_Electrophilicity_ev	9.036664251346087
OPENEYE_Name	2-(3-carboxypropanoyloxy)ethyl-trimethyl-ammonium
SMILES	C(=O)(CCC(=O)OCC[N+](C)(C)C)O
Canonical_SMILES	OC(=O)CCC(=O)OCC[N+](C)(C)C
InChI	1/C9H17NO4/c1-10(2,3)6-7-14-9(13)5-4-8(11)12/h4-7H2,1-3H3/p+1/fC9H18NO4/h11H/q+1
InChI_3D	1S/C9H17NO4/c1-10(2,3)6-7-14-9(13)5-4-8(11)12/h4-7H2,1-3H3/p+1
AuxInfo	1/1/N:3,4,5,6,7,8,9,1,2,10,11,13,12,14/E:(1,2,3)(11,12)/F:3,4,5,6,7,8,9,1,2,10,13,11,12,14/E:(1,2,3)/CRV:10+1,12-1/rA:32nCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s8;s3s4s5s8;d1;d2;s1;s2s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;/rC:;-2.2321,.134,0;-3.0981,-4.366,0;-4.0981,-3.366,0;-2.0981,-3.366,0;-.5,-.866,0;-1.366,-.366,0;-3.0981,-2.366,0;-3.0981,-1.366,0;-3.0981,-3.366,0;1,0,0;-2.2321,1.134,0;-.5,.866,0;-3.0981,-.366,0;-2.5981,-4.366,0;-3.5981,-4.366,0;-3.0981,-4.866,0;-4.0981,-2.866,0;-4.0981,-3.866,0;-4.5981,-3.366,0;-2.0981,-2.866,0;-2.0981,-3.866,0;-1.5981,-3.366,0;-.75,-1.299,0;-.067,-1.116,0;-1.616,-.799,0;-1.116,.067,0;-2.5981,-2.366,0;-3.5981,-2.366,0;-2.5981,-1.366,0;-3.5981,-1.366,0;-.25,1.299,0;
Duplicates	ChEBI188408
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188408.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188408.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188408.sdf