CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110416_s0_t0 (11263)

Formula C₁₇H₁₈N₂O₂

MW 282.34

InChIKey QIAKDEFHALXIOE-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

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 2.51

logP 3.2268

PSA 75.68

MR 83.5019

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.36153

PM7_Total_Energy_ev -3292.40394

PM7_Electronic_Energy_ev -24337.69921

PM7_Dipole_Debye 4.96953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 293.49

PM7_COSMO_Volue_cubic_ang 361.94

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 8.903

PM7_Global_Hardness_ev 4.4515

PM7_Global_Softness_ev 0.2246433786364147

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -1.112875

PM7_Electrophilicity_ev 2.6841999606874087

OPENEYE_Name (2~{S})-3-amino-~{N},2-dibenzyl-3-oxo-propan-1-imine oxide

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

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

InChI 1/C17H18N2O2/c18-17(20)16(11-14-7-3-1-4-8-14)13-19(21)12-15-9-5-2-6-10-15/h1-10,13,16H,11-12H2,(H2,18,20)/f/h18H2

InChI_3D 1S/C17H19N2O2/c18-17(20)16(11-14-7-3-1-4-8-14)13-19(21)12-15-9-5-2-6-10-15/h1-10,13,16,21H,11-12H2,(H2,18,20)/b19-13-/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,13,11,12,17,14,18,19,21,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/CRV:19.5/rA:39cCCCCCCCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13s14s15;s14;w13s16;s19;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s15;s15;s16;s16;s17;s18;s18;/rC:;.866,9.5208,0;-.8675,.4975,0;.8675,.4975,0;-.0015,9.0233,0;1.7335,9.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,8.0181,0;1.7335,8.0181,0;0,2.0104,0;.866,7.5104,0;0,5.0104,0;-1,4.0104,0;0,3.0104,0;.866,6.5104,0;0,4.0104,0;-1.5,4.8764,0;.866,5.5104,0;1.7321,5.0104,0;-1.5,3.1444,0;0,-.5,0;.866,10.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,9.2739,0;2.1662,9.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,7.7694,0;2.1673,7.7694,0;-.433,5.2604,0;-.5,3.0104,0;.5,3.0104,0;.366,6.5104,0;1.366,6.5104,0;.5,4.0104,0;-1.25,5.3094,0;-2,4.8764,0;

Duplicates CHEMBL110416_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110416_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110416_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110416_s0_t0.sdf

Formula	C₁₇H₁₈N₂O₂
MW	282.34
InChIKey	QIAKDEFHALXIOE-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
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	2.51
logP	3.2268
PSA	75.68
MR	83.5019
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.36153
PM7_Total_Energy_ev	-3292.40394
PM7_Electronic_Energy_ev	-24337.69921
PM7_Dipole_Debye	4.96953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	293.49
PM7_COSMO_Volue_cubic_ang	361.94
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	8.903
PM7_Global_Hardness_ev	4.4515
PM7_Global_Softness_ev	0.2246433786364147
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-1.112875
PM7_Electrophilicity_ev	2.6841999606874087
OPENEYE_Name	(2~{S})-3-amino-~{N},2-dibenzyl-3-oxo-propan-1-imine oxide
SMILES	c1ccc(cc1)CC(C=[N+](Cc2ccccc2)[O-])C(=O)N
Canonical_SMILES	O/[N](=C[C@@H](C(=O)N)Cc1ccccc1)/Cc1ccccc1
InChI	1/C17H18N2O2/c18-17(20)16(11-14-7-3-1-4-8-14)13-19(21)12-15-9-5-2-6-10-15/h1-10,13,16H,11-12H2,(H2,18,20)/f/h18H2
InChI_3D	1S/C17H19N2O2/c18-17(20)16(11-14-7-3-1-4-8-14)13-19(21)12-15-9-5-2-6-10-15/h1-10,13,16,21H,11-12H2,(H2,18,20)/b19-13-/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,13,11,12,17,14,18,19,21,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/CRV:19.5/rA:39cCCCCCCCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13s14s15;s14;w13s16;s19;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s15;s15;s16;s16;s17;s18;s18;/rC:;.866,9.5208,0;-.8675,.4975,0;.8675,.4975,0;-.0015,9.0233,0;1.7335,9.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,8.0181,0;1.7335,8.0181,0;0,2.0104,0;.866,7.5104,0;0,5.0104,0;-1,4.0104,0;0,3.0104,0;.866,6.5104,0;0,4.0104,0;-1.5,4.8764,0;.866,5.5104,0;1.7321,5.0104,0;-1.5,3.1444,0;0,-.5,0;.866,10.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,9.2739,0;2.1662,9.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,7.7694,0;2.1673,7.7694,0;-.433,5.2604,0;-.5,3.0104,0;.5,3.0104,0;.366,6.5104,0;1.366,6.5104,0;.5,4.0104,0;-1.25,5.3094,0;-2,4.8764,0;
Duplicates	CHEMBL110416_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110416_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110416_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110416_s0_t0.sdf