CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103168_p7_t0 (3280)

Formula C₁₃H₂₁N₂O

MW 221.32

InChIKey PGJARXNKNOMWCS-OANZZWKLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.9714

PSA 56.11

MR 69.3049

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.79564

PM7_Total_Energy_ev -2540.65501

PM7_Electronic_Energy_ev -16878.04408

PM7_Dipole_Debye 13.66274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.418

PM7_LUMO_Energy_ev -4.572

PM7_COSMO_Area_square_ang 282.75

PM7_COSMO_Volue_cubic_ang 295.43

PM7_Electron_Affinity_ev 4.572

PM7_Ionization_Energy_ev 12.418

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -8.495

PM7_Electronigativity_ev 8.495

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 9.197683533010451

OPENEYE_Name (~{E})-(4-butyl-2-methyl-phenyl)-[1-(hydroxyamino)ethylidene]ammonium

SMILES c1cc(c(cc1CCCC)C)[NH+]=C(C)NO

Canonical_SMILES CCCCc1ccc(c(c1)C)/[NH]=C(/NO)C

InChI 1/C13H20N2O/c1-4-5-6-12-7-8-13(10(2)9-12)14-11(3)15-16/h7-9,16H,4-6H2,1-3H3,(H,14,15)/p+1/fC13H21N2O/h14-15H/q+1

InChI_3D 1S/C13H21N2O/c1-4-5-6-12-7-8-13(10(2)9-12)14-11(3)15-16/h7-9,14-16H,4-6H2,1-3H3/b14-11+

AuxInfo 1/1/N:10,8,9,12,13,11,1,2,3,5,7,4,6,14,15,16/F:m/rA:37nCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s5;s7;;s4;s10;s11s12;s6w7;s7;s15;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;-1.7321,3.0104,0;-3,-1.75,0;0,-1.75,0;-2,-1.75,0;-1,-1.75,0;0,3.0104,0;-.866,4.5104,0;0,5.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4821,2.5774,0;-1.9821,3.4434,0;-2.1651,2.7604,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-2,-1.25,0;-2,-2.25,0;-1,-2.25,0;-1,-1.25,0;-1.299,4.7604,0;0,5.5104,0;.433,3.2604,0;

Duplicates CHEMBL103168_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103168_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103168_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103168_p7_t0.sdf

Formula	C₁₃H₂₁N₂O
MW	221.32
InChIKey	PGJARXNKNOMWCS-OANZZWKLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.9714
PSA	56.11
MR	69.3049
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.79564
PM7_Total_Energy_ev	-2540.65501
PM7_Electronic_Energy_ev	-16878.04408
PM7_Dipole_Debye	13.66274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.418
PM7_LUMO_Energy_ev	-4.572
PM7_COSMO_Area_square_ang	282.75
PM7_COSMO_Volue_cubic_ang	295.43
PM7_Electron_Affinity_ev	4.572
PM7_Ionization_Energy_ev	12.418
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-8.495
PM7_Electronigativity_ev	8.495
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	9.197683533010451
OPENEYE_Name	(~{E})-(4-butyl-2-methyl-phenyl)-[1-(hydroxyamino)ethylidene]ammonium
SMILES	c1cc(c(cc1CCCC)C)[NH+]=C(C)NO
Canonical_SMILES	CCCCc1ccc(c(c1)C)/[NH]=C(/NO)C
InChI	1/C13H20N2O/c1-4-5-6-12-7-8-13(10(2)9-12)14-11(3)15-16/h7-9,16H,4-6H2,1-3H3,(H,14,15)/p+1/fC13H21N2O/h14-15H/q+1
InChI_3D	1S/C13H21N2O/c1-4-5-6-12-7-8-13(10(2)9-12)14-11(3)15-16/h7-9,14-16H,4-6H2,1-3H3/b14-11+
AuxInfo	1/1/N:10,8,9,12,13,11,1,2,3,5,7,4,6,14,15,16/F:m/rA:37nCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s5;s7;;s4;s10;s11s12;s6w7;s7;s15;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;-1.7321,3.0104,0;-3,-1.75,0;0,-1.75,0;-2,-1.75,0;-1,-1.75,0;0,3.0104,0;-.866,4.5104,0;0,5.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4821,2.5774,0;-1.9821,3.4434,0;-2.1651,2.7604,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-2,-1.25,0;-2,-2.25,0;-1,-2.25,0;-1,-1.25,0;-1.299,4.7604,0;0,5.5104,0;.433,3.2604,0;
Duplicates	CHEMBL103168_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103168_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103168_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103168_p7_t0.sdf