CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181314 (96915)

Formula C₁₃H₂₀NO₂

MW 222.31

InChIKey FCPJMWRSLGIKTQ-HRYYVLNDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP 2.1278

PSA 37.3

MR 64.3962

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.52965

PM7_Total_Energy_ev -2637.04333

PM7_Electronic_Energy_ev -18139.4842

PM7_Dipole_Debye 4.56255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.078

PM7_LUMO_Energy_ev -4.267

PM7_COSMO_Area_square_ang 255.94

PM7_COSMO_Volue_cubic_ang 294.39

PM7_Electron_Affinity_ev 4.267

PM7_Ionization_Energy_ev 13.078

PM7_Energy_Gap_ev 8.811

PM7_Global_Hardness_ev 4.4055

PM7_Global_Softness_ev 0.22698899103393486

PM7_Chemical_Potential_ev -8.6725

PM7_Electronigativity_ev 8.6725

PM7_Back_Donation_Energy_ev -1.101375

PM7_Electrophilicity_ev 8.536177079786631

OPENEYE_Name benzyl-(carboxymethyl)-diethyl-ammonium

SMILES c1ccc(cc1)C[N+](CC(=O)O)(CC)CC

Canonical_SMILES CC[N+](Cc1ccccc1)(CC(=O)O)CC

InChI 1/C13H19NO2/c1-3-14(4-2,11-13(15)16)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/p+1/fC13H20NO2/h15H/q+1

InChI_3D 1S/C13H19NO2/c1-3-14(4-2,11-13(15)16)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/p+1

AuxInfo 1/1/N:8,9,12,13,1,2,3,4,5,10,11,6,7,14,15,16/E:(1,2)(3,4)(6,7)(8,9)(15,16)/F:8,9,12,13,1,2,3,4,5,10,11,6,7,14,16,15/E:(1,2)(3,4)(6,7)(8,9)/CRV:14+1,16-1/rA:36nCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s8;s9;s10s11s12s13;d7;s7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2,4.0104,0;-2,4.0104,0;0,6.0104,0;0,3.0104,0;1,4.0104,0;-1,4.0104,0;0,5.0104,0;0,4.0104,0;2.5,4.8764,0;2.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;.5,6.0104,0;-.5,6.0104,0;0,6.5104,0;.5,3.0104,0;-.5,3.0104,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;-.5,5.0104,0;.5,5.0104,0;3,3.1444,0;

Duplicates ChEBI181314

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181314.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181314.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181314.sdf

Formula	C₁₃H₂₀NO₂
MW	222.31
InChIKey	FCPJMWRSLGIKTQ-HRYYVLNDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	2.1278
PSA	37.3
MR	64.3962
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.52965
PM7_Total_Energy_ev	-2637.04333
PM7_Electronic_Energy_ev	-18139.4842
PM7_Dipole_Debye	4.56255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.078
PM7_LUMO_Energy_ev	-4.267
PM7_COSMO_Area_square_ang	255.94
PM7_COSMO_Volue_cubic_ang	294.39
PM7_Electron_Affinity_ev	4.267
PM7_Ionization_Energy_ev	13.078
PM7_Energy_Gap_ev	8.811
PM7_Global_Hardness_ev	4.4055
PM7_Global_Softness_ev	0.22698899103393486
PM7_Chemical_Potential_ev	-8.6725
PM7_Electronigativity_ev	8.6725
PM7_Back_Donation_Energy_ev	-1.101375
PM7_Electrophilicity_ev	8.536177079786631
OPENEYE_Name	benzyl-(carboxymethyl)-diethyl-ammonium
SMILES	c1ccc(cc1)C[N+](CC(=O)O)(CC)CC
Canonical_SMILES	CC[N+](Cc1ccccc1)(CC(=O)O)CC
InChI	1/C13H19NO2/c1-3-14(4-2,11-13(15)16)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/p+1/fC13H20NO2/h15H/q+1
InChI_3D	1S/C13H19NO2/c1-3-14(4-2,11-13(15)16)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/p+1
AuxInfo	1/1/N:8,9,12,13,1,2,3,4,5,10,11,6,7,14,15,16/E:(1,2)(3,4)(6,7)(8,9)(15,16)/F:8,9,12,13,1,2,3,4,5,10,11,6,7,14,16,15/E:(1,2)(3,4)(6,7)(8,9)/CRV:14+1,16-1/rA:36nCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s8;s9;s10s11s12s13;d7;s7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2,4.0104,0;-2,4.0104,0;0,6.0104,0;0,3.0104,0;1,4.0104,0;-1,4.0104,0;0,5.0104,0;0,4.0104,0;2.5,4.8764,0;2.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;.5,6.0104,0;-.5,6.0104,0;0,6.5104,0;.5,3.0104,0;-.5,3.0104,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;-.5,5.0104,0;.5,5.0104,0;3,3.1444,0;
Duplicates	ChEBI181314
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181314.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181314.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181314.sdf