CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195410_m2_p7 (2538126)

Formula C₁₆H₁₉N₂O

MW 255.34

InChIKey PTGUAWLGPMEPHA-OIRUCEHVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.0989

PSA 56.74

MR 77.6633

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.97018

PM7_Total_Energy_ev -2883.33511

PM7_Electronic_Energy_ev -20423.06406

PM7_Dipole_Debye 8.46651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.264

PM7_LUMO_Energy_ev -3.387

PM7_COSMO_Area_square_ang 300.67

PM7_COSMO_Volue_cubic_ang 325.03

PM7_Electron_Affinity_ev 3.387

PM7_Ionization_Energy_ev 12.264

PM7_Energy_Gap_ev 8.877

PM7_Global_Hardness_ev 4.4385

PM7_Global_Softness_ev 0.22530134054297624

PM7_Chemical_Potential_ev -7.8255

PM7_Electronigativity_ev 7.8255

PM7_Back_Donation_Energy_ev -1.109625

PM7_Electrophilicity_ev 6.8985524670496785

OPENEYE_Name [(2~{R})-2-[(3-methylbenzoyl)amino]-2-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(C[NH3+])NC(=O)c2cccc(c2)C

Canonical_SMILES [NH3+]C[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)/p+1/fC16H19N2O/h17-18H/q+1

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)/p+1/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:38cCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHH/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;s17;/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;-2,2.5104,0;-2,3.5104,0;-.433,4.2604,0;-2.5,3.0104,0;

Duplicates CHEMBL5195410_m2_p7;CHEMBL5222255_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195410_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195410_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195410_m2_p7.sdf

Formula	C₁₆H₁₉N₂O
MW	255.34
InChIKey	PTGUAWLGPMEPHA-OIRUCEHVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.0989
PSA	56.74
MR	77.6633
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.97018
PM7_Total_Energy_ev	-2883.33511
PM7_Electronic_Energy_ev	-20423.06406
PM7_Dipole_Debye	8.46651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.264
PM7_LUMO_Energy_ev	-3.387
PM7_COSMO_Area_square_ang	300.67
PM7_COSMO_Volue_cubic_ang	325.03
PM7_Electron_Affinity_ev	3.387
PM7_Ionization_Energy_ev	12.264
PM7_Energy_Gap_ev	8.877
PM7_Global_Hardness_ev	4.4385
PM7_Global_Softness_ev	0.22530134054297624
PM7_Chemical_Potential_ev	-7.8255
PM7_Electronigativity_ev	7.8255
PM7_Back_Donation_Energy_ev	-1.109625
PM7_Electrophilicity_ev	6.8985524670496785
OPENEYE_Name	[(2~{R})-2-[(3-methylbenzoyl)amino]-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C[NH3+])NC(=O)c2cccc(c2)C
Canonical_SMILES	[NH3+]C[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)/p+1/fC16H19N2O/h17-18H/q+1
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)/p+1/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:38cCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHH/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;s17;/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;-2,2.5104,0;-2,3.5104,0;-.433,4.2604,0;-2.5,3.0104,0;
Duplicates	CHEMBL5195410_m2_p7;CHEMBL5222255_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195410_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195410_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195410_m2_p7.sdf