CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103163_p7_t0 (3275)

Formula C₁₁H₁₇N₂O

MW 193.27

InChIKey PDFBPLZTOXIMKS-FMBOCQNZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.1007

PSA 56.11

MR 60.3949

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.60451

PM7_Total_Energy_ev -2240.12465

PM7_Electronic_Energy_ev -13580.15298

PM7_Dipole_Debye 13.05994

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.557

PM7_LUMO_Energy_ev -4.986

PM7_COSMO_Area_square_ang 243.22

PM7_COSMO_Volue_cubic_ang 255.87

PM7_Electron_Affinity_ev 4.986

PM7_Ionization_Energy_ev 12.557

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -8.7715

PM7_Electronigativity_ev 8.7715

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 10.162357977810064

OPENEYE_Name (~{E})-(4-~{tert}-butylanilino)methylene-hydroxy-ammonium

SMILES c1cc(ccc1C(C)(C)C)NC=[NH+]O

Canonical_SMILES O/[NH]=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)/p+1/fC11H17N2O/h12-13H/q+1

InChI_3D 1S/C11H17N2O/c1-11(2,3)9-4-6-10(7-5-9)12-8-13-14/h4-8,12-14H,1-3H3/b13-8+

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:31nCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/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;s12;/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;-.433,4.7604,0;

Duplicates CHEMBL103163_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p7_t0.sdf

Formula	C₁₁H₁₇N₂O
MW	193.27
InChIKey	PDFBPLZTOXIMKS-FMBOCQNZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.1007
PSA	56.11
MR	60.3949
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.60451
PM7_Total_Energy_ev	-2240.12465
PM7_Electronic_Energy_ev	-13580.15298
PM7_Dipole_Debye	13.05994
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.557
PM7_LUMO_Energy_ev	-4.986
PM7_COSMO_Area_square_ang	243.22
PM7_COSMO_Volue_cubic_ang	255.87
PM7_Electron_Affinity_ev	4.986
PM7_Ionization_Energy_ev	12.557
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-8.7715
PM7_Electronigativity_ev	8.7715
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	10.162357977810064
OPENEYE_Name	(~{E})-(4-~{tert}-butylanilino)methylene-hydroxy-ammonium
SMILES	c1cc(ccc1C(C)(C)C)NC=[NH+]O
Canonical_SMILES	O/[NH]=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)/p+1/fC11H17N2O/h12-13H/q+1
InChI_3D	1S/C11H17N2O/c1-11(2,3)9-4-6-10(7-5-9)12-8-13-14/h4-8,12-14H,1-3H3/b13-8+
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:31nCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/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;s12;/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;-.433,4.7604,0;
Duplicates	CHEMBL103163_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103163_p7_t0.sdf