CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188073_m2_p7 (2530011)

Formula C₂₁H₂₁N₂O₂

MW 333.41

InChIKey VBRIEVZJTYUAHM-FEQSMVPINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.1631

PSA 76.97

MR 100.156

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.19144

PM7_Total_Energy_ev -3819.35913

PM7_Electronic_Energy_ev -29643.94414

PM7_Dipole_Debye 14.66778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.256

PM7_LUMO_Energy_ev -3.495

PM7_COSMO_Area_square_ang 370.41

PM7_COSMO_Volue_cubic_ang 409.66

PM7_Electron_Affinity_ev 3.495

PM7_Ionization_Energy_ev 11.256

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -7.3755

PM7_Electronigativity_ev 7.3755

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 7.009148337843062

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

SMILES c1ccc(cc1)C(C[NH3+])NC(=O)c2cccc(c2)c3cccc(c3)O

Canonical_SMILES [NH3+]C[C@@H](c1ccccc1)NC(=O)c1cccc(c1)c1cccc(c1)O

InChI 1/C21H20N2O2/c22-14-20(15-6-2-1-3-7-15)23-21(25)18-10-4-8-16(12-18)17-9-5-11-19(24)13-17/h1-13,20,24H,14,22H2,(H,23,25)/p+1/fC21H21N2O2/h22-23H/q+1

InChI_3D 1S/C21H20N2O2/c22-14-20(15-6-2-1-3-7-15)23-21(25)18-10-4-8-16(12-18)17-9-5-11-19(24)13-17/h1-13,20,24H,14,22H2,(H,23,25)/p+1/t20-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,9,10,6,7,8,11,12,13,20,17,14,15,16,18,21,19,22,23,25,24/E:(2,3)(6,7)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s4;s2;d3;s5;;;s6d12;s7d13s14;d8s12;d9s10;d11s13;s16;;s17s20;s20;s19s21;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s22;s23;s25;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.0015,7.7733,0;4.3338,8.2746,0;.866,8.2708,0;3.4663,7.7771,0;-.0015,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;4.3338,9.2798,0;1.7335,6.7681,0;2.5988,9.2798,0;1.7335,7.7733,0;2.5988,8.2746,0;.866,6.2604,0;0,2.0104,0;3.4663,9.7875,0;.866,5.2604,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,4.7604,0;1.7321,4.7604,0;3.4663,10.7875,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,8.0239,0;4.7665,8.0239,0;.866,8.7708,0;3.4663,7.2771,0;-.4352,6.5194,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7676,9.5285,0;2.1673,6.5194,0;2.1651,9.5285,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2,3.2604,0;-2,4.2604,0;-.433,5.0104,0;3.8993,11.0375,0;-2.5,3.7604,0;

Duplicates CHEMBL5188073_m2_p7;CHEMBL5221805_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188073_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188073_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188073_m2_p7.sdf

Formula	C₂₁H₂₁N₂O₂
MW	333.41
InChIKey	VBRIEVZJTYUAHM-FEQSMVPINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.1631
PSA	76.97
MR	100.156
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.19144
PM7_Total_Energy_ev	-3819.35913
PM7_Electronic_Energy_ev	-29643.94414
PM7_Dipole_Debye	14.66778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.256
PM7_LUMO_Energy_ev	-3.495
PM7_COSMO_Area_square_ang	370.41
PM7_COSMO_Volue_cubic_ang	409.66
PM7_Electron_Affinity_ev	3.495
PM7_Ionization_Energy_ev	11.256
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-7.3755
PM7_Electronigativity_ev	7.3755
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	7.009148337843062
OPENEYE_Name	[(2~{R})-2-[[3-(3-hydroxyphenyl)benzoyl]amino]-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C[NH3+])NC(=O)c2cccc(c2)c3cccc(c3)O
Canonical_SMILES	[NH3+]C[C@@H](c1ccccc1)NC(=O)c1cccc(c1)c1cccc(c1)O
InChI	1/C21H20N2O2/c22-14-20(15-6-2-1-3-7-15)23-21(25)18-10-4-8-16(12-18)17-9-5-11-19(24)13-17/h1-13,20,24H,14,22H2,(H,23,25)/p+1/fC21H21N2O2/h22-23H/q+1
InChI_3D	1S/C21H20N2O2/c22-14-20(15-6-2-1-3-7-15)23-21(25)18-10-4-8-16(12-18)17-9-5-11-19(24)13-17/h1-13,20,24H,14,22H2,(H,23,25)/p+1/t20-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,9,10,6,7,8,11,12,13,20,17,14,15,16,18,21,19,22,23,25,24/E:(2,3)(6,7)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s4;s2;d3;s5;;;s6d12;s7d13s14;d8s12;d9s10;d11s13;s16;;s17s20;s20;s19s21;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s22;s23;s25;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.0015,7.7733,0;4.3338,8.2746,0;.866,8.2708,0;3.4663,7.7771,0;-.0015,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;4.3338,9.2798,0;1.7335,6.7681,0;2.5988,9.2798,0;1.7335,7.7733,0;2.5988,8.2746,0;.866,6.2604,0;0,2.0104,0;3.4663,9.7875,0;.866,5.2604,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,4.7604,0;1.7321,4.7604,0;3.4663,10.7875,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,8.0239,0;4.7665,8.0239,0;.866,8.7708,0;3.4663,7.2771,0;-.4352,6.5194,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7676,9.5285,0;2.1673,6.5194,0;2.1651,9.5285,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2,3.2604,0;-2,4.2604,0;-.433,5.0104,0;3.8993,11.0375,0;-2.5,3.7604,0;
Duplicates	CHEMBL5188073_m2_p7;CHEMBL5221805_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188073_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188073_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188073_m2_p7.sdf