CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195410_m2_p0 (2538125)

Formula C₁₆H₁₈N₂O

MW 254.33

InChIKey PTGUAWLGPMEPHA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.516

PSA 55.12

MR 76.4056

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.89182

PM7_Total_Energy_ev -2875.96089

PM7_Electronic_Energy_ev -20099.7547

PM7_Dipole_Debye 5.58172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 298.68

PM7_COSMO_Volue_cubic_ang 326.15

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 2.717051209541942

OPENEYE_Name ~{N}-[(1~{R})-2-amino-1-phenyl-ethyl]-3-methyl-benzamide

SMILES c1ccc(cc1)C(CN)NC(=O)c2cccc(c2)C

Canonical_SMILES NC[C@@H](c1ccccc1)NC(=O)c1cccc(c1)C

InChI 1/C16H18N2O/c1-12-6-5-9-14(10-12)16(19)18-15(11-17)13-7-3-2-4-8-13/h2-10,15H,11,17H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H18N2O/c1-12-6-5-9-14(10-12)16(19)18-15(11-17)13-7-3-2-4-8-13/h2-10,15H,11,17H2,1H3,(H,18,19)/t15-/m0/s1

AuxInfo 1/1/N:14,1,2,3,4,8,6,7,5,9,15,12,11,10,16,13,17,18,19/E:(3,4)(7,8)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;s12;;s11s15;s15;s13s16;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.0037,7.0117,0;.0007,6.0117,0;-.8675,1.5027,0;.8675,1.5027,0;.8661,7.5156,0;1.7358,6.0143,0;.866,5.5104,0;0,2.0104,0;1.7403,7.0194,0;.866,4.5104,0;2.6056,7.5207,0;-1,3.0104,0;0,3.0104,0;-2,3.0104,0;0,4.0104,0;1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4374,7.2604,0;-.432,5.761,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8639,8.0156,0;2.1685,5.7636,0;2.355,7.9533,0;2.8562,7.088,0;3.0382,7.7713,0;-1,2.5104,0;-1,3.5104,0;.5,3.0104,0;-2.25,2.5774,0;-2.25,3.4434,0;-.433,4.2604,0;

Duplicates CHEMBL5195410_m2_p0;CHEMBL5222255_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195410_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195410_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195410_m2_p0.sdf

Formula	C₁₆H₁₈N₂O
MW	254.33
InChIKey	PTGUAWLGPMEPHA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.516
PSA	55.12
MR	76.4056
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.89182
PM7_Total_Energy_ev	-2875.96089
PM7_Electronic_Energy_ev	-20099.7547
PM7_Dipole_Debye	5.58172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	298.68
PM7_COSMO_Volue_cubic_ang	326.15
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	2.717051209541942
OPENEYE_Name	~{N}-[(1~{R})-2-amino-1-phenyl-ethyl]-3-methyl-benzamide
SMILES	c1ccc(cc1)C(CN)NC(=O)c2cccc(c2)C
Canonical_SMILES	NC[C@@H](c1ccccc1)NC(=O)c1cccc(c1)C
InChI	1/C16H18N2O/c1-12-6-5-9-14(10-12)16(19)18-15(11-17)13-7-3-2-4-8-13/h2-10,15H,11,17H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H18N2O/c1-12-6-5-9-14(10-12)16(19)18-15(11-17)13-7-3-2-4-8-13/h2-10,15H,11,17H2,1H3,(H,18,19)/t15-/m0/s1
AuxInfo	1/1/N:14,1,2,3,4,8,6,7,5,9,15,12,11,10,16,13,17,18,19/E:(3,4)(7,8)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;s12;;s11s15;s15;s13s16;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.0037,7.0117,0;.0007,6.0117,0;-.8675,1.5027,0;.8675,1.5027,0;.8661,7.5156,0;1.7358,6.0143,0;.866,5.5104,0;0,2.0104,0;1.7403,7.0194,0;.866,4.5104,0;2.6056,7.5207,0;-1,3.0104,0;0,3.0104,0;-2,3.0104,0;0,4.0104,0;1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4374,7.2604,0;-.432,5.761,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8639,8.0156,0;2.1685,5.7636,0;2.355,7.9533,0;2.8562,7.088,0;3.0382,7.7713,0;-1,2.5104,0;-1,3.5104,0;.5,3.0104,0;-2.25,2.5774,0;-2.25,3.4434,0;-.433,4.2604,0;
Duplicates	CHEMBL5195410_m2_p0;CHEMBL5222255_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195410_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195410_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195410_m2_p0.sdf