CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103168_p0_t0 (3279)

Formula C₁₃H₂₀N₂O

MW 220.31

InChIKey PGJARXNKNOMWCS-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.7572

PSA 44.62

MR 68.3422

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.9072

PM7_Total_Energy_ev -2533.3941

PM7_Electronic_Energy_ev -16641.25415

PM7_Dipole_Debye 3.72824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev 0.383

PM7_COSMO_Area_square_ang 278.86

PM7_COSMO_Volue_cubic_ang 297.62

PM7_Electron_Affinity_ev -0.383

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 9.041

PM7_Global_Hardness_ev 4.5205

PM7_Global_Softness_ev 0.22121446742616968

PM7_Chemical_Potential_ev -4.1375

PM7_Electronigativity_ev 4.1375

PM7_Back_Donation_Energy_ev -1.130125

PM7_Electrophilicity_ev 1.8934748645061388

OPENEYE_Name ~{N}'-(4-butyl-2-methyl-phenyl)-~{N}-hydroxy-acetamidine

SMILES c1cc(c(cc1CCCC)C)N=C(C)NO

Canonical_SMILES CCCCc1ccc(c(c1)C)/N=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)/f/h15H

InChI_3D 1S/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)

AuxInfo 1/1/N:10,8,9,12,13,11,1,2,3,5,7,4,6,14,15,16/F:m/rA:36nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL103168_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103168_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103168_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103168_p0_t0.sdf

Formula	C₁₃H₂₀N₂O
MW	220.31
InChIKey	PGJARXNKNOMWCS-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.7572
PSA	44.62
MR	68.3422
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.9072
PM7_Total_Energy_ev	-2533.3941
PM7_Electronic_Energy_ev	-16641.25415
PM7_Dipole_Debye	3.72824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	0.383
PM7_COSMO_Area_square_ang	278.86
PM7_COSMO_Volue_cubic_ang	297.62
PM7_Electron_Affinity_ev	-0.383
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	9.041
PM7_Global_Hardness_ev	4.5205
PM7_Global_Softness_ev	0.22121446742616968
PM7_Chemical_Potential_ev	-4.1375
PM7_Electronigativity_ev	4.1375
PM7_Back_Donation_Energy_ev	-1.130125
PM7_Electrophilicity_ev	1.8934748645061388
OPENEYE_Name	~{N}'-(4-butyl-2-methyl-phenyl)-~{N}-hydroxy-acetamidine
SMILES	c1cc(c(cc1CCCC)C)N=C(C)NO
Canonical_SMILES	CCCCc1ccc(c(c1)C)/N=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)/f/h15H
InChI_3D	1S/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)
AuxInfo	1/1/N:10,8,9,12,13,11,1,2,3,5,7,4,6,14,15,16/F:m/rA:36nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL103168_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103168_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103168_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103168_p0_t0.sdf