CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111281_s0_t0 (12274)

Formula C₁₆H₁₆N₂O₂

MW 268.31

InChIKey SRKCQPSVAVWEAU-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.8273

PSA 75.68

MR 78.6949

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.92046

PM7_Total_Energy_ev -3142.14074

PM7_Electronic_Energy_ev -22077.54361

PM7_Dipole_Debye 4.67756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 291.02

PM7_COSMO_Volue_cubic_ang 337.16

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 8.308

PM7_Global_Hardness_ev 4.154

PM7_Global_Softness_ev 0.2407318247472316

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -1.0385

PM7_Electrophilicity_ev 2.634049590755898

OPENEYE_Name ~{N}-[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]-1-phenyl-methanimine oxide

SMILES c1ccc(cc1)C=[N+](C(C(=O)N)Cc2ccccc2)[O-]

Canonical_SMILES NC(=O)[C@H](/[N](=C/c1ccccc1)/O)Cc1ccccc1

InChI 1/C16H16N2O2/c17-16(19)15(11-13-7-3-1-4-8-13)18(20)12-14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H2,17,19)/f/h17H2

InChI_3D 1S/C16H17N2O2/c17-16(19)15(11-13-7-3-1-4-8-13)18(20)12-14-9-5-2-6-10-14/h1-10,12,15,20H,11H2,(H2,17,19)/b18-12-/t15-/m1/s1

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,15,13,12,11,16,14,17,18,20,19/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/CRV:18.5/rA:36cCCCCCCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;s12;s14s15;s14;w13s16;s18;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s15;s15;s16;s17;s17;/rC:;-4.8764,4.5104,0;-.8675,.4975,0;.8675,.4975,0;-4.3789,3.6429,0;-4.3789,5.3779,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3737,3.6429,0;-3.3737,5.3779,0;0,2.0104,0;-2.866,4.5104,0;0,3.0104,0;-.866,5.5104,0;-1.866,4.5104,0;-.866,4.5104,0;0,6.0104,0;-.866,3.5104,0;-1.7321,3.0104,0;-1.7321,6.0104,0;0,-.5,0;-5.3764,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.6296,3.2103,0;-4.6296,5.8105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.125,3.2092,0;-3.125,5.8116,0;.433,3.2604,0;-1.866,4.0104,0;-1.866,5.0104,0;-.366,4.5104,0;.433,5.7604,0;0,6.5104,0;

Duplicates CHEMBL111281_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111281_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111281_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111281_s0_t0.sdf

Formula	C₁₆H₁₆N₂O₂
MW	268.31
InChIKey	SRKCQPSVAVWEAU-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.8273
PSA	75.68
MR	78.6949
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.92046
PM7_Total_Energy_ev	-3142.14074
PM7_Electronic_Energy_ev	-22077.54361
PM7_Dipole_Debye	4.67756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	291.02
PM7_COSMO_Volue_cubic_ang	337.16
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	8.308
PM7_Global_Hardness_ev	4.154
PM7_Global_Softness_ev	0.2407318247472316
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-1.0385
PM7_Electrophilicity_ev	2.634049590755898
OPENEYE_Name	~{N}-[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]-1-phenyl-methanimine oxide
SMILES	c1ccc(cc1)C=[N+](C(C(=O)N)Cc2ccccc2)[O-]
Canonical_SMILES	NC(=O)[C@H](/[N](=C/c1ccccc1)/O)Cc1ccccc1
InChI	1/C16H16N2O2/c17-16(19)15(11-13-7-3-1-4-8-13)18(20)12-14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H2,17,19)/f/h17H2
InChI_3D	1S/C16H17N2O2/c17-16(19)15(11-13-7-3-1-4-8-13)18(20)12-14-9-5-2-6-10-14/h1-10,12,15,20H,11H2,(H2,17,19)/b18-12-/t15-/m1/s1
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,15,13,12,11,16,14,17,18,20,19/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/CRV:18.5/rA:36cCCCCCCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;s12;s14s15;s14;w13s16;s18;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s15;s15;s16;s17;s17;/rC:;-4.8764,4.5104,0;-.8675,.4975,0;.8675,.4975,0;-4.3789,3.6429,0;-4.3789,5.3779,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3737,3.6429,0;-3.3737,5.3779,0;0,2.0104,0;-2.866,4.5104,0;0,3.0104,0;-.866,5.5104,0;-1.866,4.5104,0;-.866,4.5104,0;0,6.0104,0;-.866,3.5104,0;-1.7321,3.0104,0;-1.7321,6.0104,0;0,-.5,0;-5.3764,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.6296,3.2103,0;-4.6296,5.8105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.125,3.2092,0;-3.125,5.8116,0;.433,3.2604,0;-1.866,4.0104,0;-1.866,5.0104,0;-.366,4.5104,0;.433,5.7604,0;0,6.5104,0;
Duplicates	CHEMBL111281_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111281_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111281_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111281_s0_t0.sdf