CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103163_p0_t0 (3273)

Formula C₁₁H₁₆N₂O

MW 192.26

InChIKey PDFBPLZTOXIMKS-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

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 3.43

logP 2.8865

PSA 44.62

MR 59.4322

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.7588

PM7_Total_Energy_ev -2233.60301

PM7_Electronic_Energy_ev -13275.86443

PM7_Dipole_Debye 2.43524

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.07

PM7_COSMO_Area_square_ang 241.56

PM7_COSMO_Volue_cubic_ang 254.24

PM7_Electron_Affinity_ev 0.07

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 8.316

PM7_Global_Hardness_ev 4.158

PM7_Global_Softness_ev 0.2405002405002405

PM7_Chemical_Potential_ev -4.228

PM7_Electronigativity_ev 4.228

PM7_Back_Donation_Energy_ev -1.0395

PM7_Electrophilicity_ev 2.1495892255892257

OPENEYE_Name ~{N}-(4-~{tert}-butylphenyl)-~{N}'-hydroxy-formamidine

SMILES c1cc(ccc1C(C)(C)C)NC=NO

Canonical_SMILES O/N=C/Nc1ccc(cc1)C(C)(C)C

InChI 1/C11H16N2O/c1-11(2,3)9-4-6-10(7-5-9)12-8-13-14/h4-8,14H,1-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H16N2O/c1-11(2,3)9-4-6-10(7-5-9)12-8-13-14/h4-8,14H,1-3H3,(H,12,13)

AuxInfo 1/1/N:8,9,10,1,2,3,4,7,5,6,11,13,12,14/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5s8s9s10;w7;s6s7;s12;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;1,-1,0;0,-2,0;-1,-1,0;0,-1,0;-.866,4.5104,0;0,3.0104,0;-1.7321,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;.433,3.2604,0;-1.7321,5.5104,0;

Duplicates CHEMBL103163_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p0_t0.sdf

Formula	C₁₁H₁₆N₂O
MW	192.26
InChIKey	PDFBPLZTOXIMKS-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
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	3.43
logP	2.8865
PSA	44.62
MR	59.4322
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.7588
PM7_Total_Energy_ev	-2233.60301
PM7_Electronic_Energy_ev	-13275.86443
PM7_Dipole_Debye	2.43524
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.07
PM7_COSMO_Area_square_ang	241.56
PM7_COSMO_Volue_cubic_ang	254.24
PM7_Electron_Affinity_ev	0.07
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	8.316
PM7_Global_Hardness_ev	4.158
PM7_Global_Softness_ev	0.2405002405002405
PM7_Chemical_Potential_ev	-4.228
PM7_Electronigativity_ev	4.228
PM7_Back_Donation_Energy_ev	-1.0395
PM7_Electrophilicity_ev	2.1495892255892257
OPENEYE_Name	~{N}-(4-~{tert}-butylphenyl)-~{N}'-hydroxy-formamidine
SMILES	c1cc(ccc1C(C)(C)C)NC=NO
Canonical_SMILES	O/N=C/Nc1ccc(cc1)C(C)(C)C
InChI	1/C11H16N2O/c1-11(2,3)9-4-6-10(7-5-9)12-8-13-14/h4-8,14H,1-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H16N2O/c1-11(2,3)9-4-6-10(7-5-9)12-8-13-14/h4-8,14H,1-3H3,(H,12,13)
AuxInfo	1/1/N:8,9,10,1,2,3,4,7,5,6,11,13,12,14/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5s8s9s10;w7;s6s7;s12;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;1,-1,0;0,-2,0;-1,-1,0;0,-1,0;-.866,4.5104,0;0,3.0104,0;-1.7321,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;.433,3.2604,0;-1.7321,5.5104,0;
Duplicates	CHEMBL103163_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p0_t0.sdf