CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111777_p0 (12864)

Formula C₂₃H₂₀BrCl₂NO₂

MW 493.23

InChIKey LLJKKBFAUZGPRS-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 6.454

PSA 40.54

MR 121.998

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.26653

PM7_Total_Energy_ev -4627.61218

PM7_Electronic_Energy_ev -40588.4237

PM7_Dipole_Debye 4.06696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 392.75

PM7_COSMO_Volue_cubic_ang 522.79

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 8.774

PM7_Global_Hardness_ev 4.387

PM7_Global_Softness_ev 0.22794620469569182

PM7_Chemical_Potential_ev -5.013

PM7_Electronigativity_ev 5.013

PM7_Back_Donation_Energy_ev -1.09675

PM7_Electrophilicity_ev 2.8641633234556645

OPENEYE_Name (2~{S})-2-[(3-bromophenyl)methyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)N(Cc2cccc(c2)Br)Cc3ccc(cc3Cl)Cl

Canonical_SMILES Brc1cccc(c1)CN([C@H](C(=O)O)Cc1ccccc1)Cc1ccc(cc1Cl)Cl

InChI 1/C23H20BrCl2NO2/c24-19-8-4-7-17(11-19)14-27(15-18-9-10-20(25)13-21(18)26)22(23(28)29)12-16-5-2-1-3-6-16/h1-11,13,22H,12,14-15H2,(H,28,29)/f/h28H

InChI_3D 1S/C23H20BrCl2NO2/c24-19-8-4-7-17(11-19)14-27(15-18-9-10-20(25)13-21(18)26)22(23(28)29)12-16-5-2-1-3-6-16/h1-11,13,22H,12,14-15H2,(H,28,29)/t22-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9,11,20,12,21,22,13,14,15,18,16,17,23,19,29,27,28,24,25,26/E:(2,3)(5,6)(28,29)/F:1,2,3,4,5,6,7,10,8,9,11,20,12,21,22,13,14,15,18,16,17,23,19,29,27,28,24,26,25/E:(2,3)(5,6)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNOOClClBrHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s4;;;d5s6;s7d11;s8;s9d12;s12d15;d10s11;;s13;s14;s15;s19s20;s21s22s23;d19;s19;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4671,6.0079,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5988,5.5116,0;1.7291,7.0156,0;2.5951,7.5157,0;-3.4685,7.0131,0;-1.7335,7.0156,0;3.467,6.0155,0;0,2.0104,0;-1.7321,6.0104,0;1.732,6.0104,0;3.4641,7.0207,0;2.601,5.5053,0;-2.6017,7.522,0;1,4.0104,0;0,3.0104,0;-.866,5.5104,0;.866,5.5104,0;0,4.0104,0;0,5.0104,0;1.5,4.8764,0;1.5,3.1444,0;4.3279,7.5245,0;2.604,4.5053,0;-2.6032,8.522,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.8993,5.7566,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5981,5.0116,0;1.2957,7.2649,0;2.5936,8.0157,0;-3.9026,7.2612,0;-1.3001,7.2649,0;3.9015,5.7681,0;-.5,3.0104,0;.5,3.0104,0;-.616,5.9434,0;-1.116,5.0774,0;1.116,5.0774,0;.616,5.9434,0;-.5,4.0104,0;2,3.1444,0;

Duplicates CHEMBL111777_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111777_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111777_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111777_p0.sdf

Formula	C₂₃H₂₀BrCl₂NO₂
MW	493.23
InChIKey	LLJKKBFAUZGPRS-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	6.454
PSA	40.54
MR	121.998
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.26653
PM7_Total_Energy_ev	-4627.61218
PM7_Electronic_Energy_ev	-40588.4237
PM7_Dipole_Debye	4.06696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	392.75
PM7_COSMO_Volue_cubic_ang	522.79
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	8.774
PM7_Global_Hardness_ev	4.387
PM7_Global_Softness_ev	0.22794620469569182
PM7_Chemical_Potential_ev	-5.013
PM7_Electronigativity_ev	5.013
PM7_Back_Donation_Energy_ev	-1.09675
PM7_Electrophilicity_ev	2.8641633234556645
OPENEYE_Name	(2~{S})-2-[(3-bromophenyl)methyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)N(Cc2cccc(c2)Br)Cc3ccc(cc3Cl)Cl
Canonical_SMILES	Brc1cccc(c1)CN([C@H](C(=O)O)Cc1ccccc1)Cc1ccc(cc1Cl)Cl
InChI	1/C23H20BrCl2NO2/c24-19-8-4-7-17(11-19)14-27(15-18-9-10-20(25)13-21(18)26)22(23(28)29)12-16-5-2-1-3-6-16/h1-11,13,22H,12,14-15H2,(H,28,29)/f/h28H
InChI_3D	1S/C23H20BrCl2NO2/c24-19-8-4-7-17(11-19)14-27(15-18-9-10-20(25)13-21(18)26)22(23(28)29)12-16-5-2-1-3-6-16/h1-11,13,22H,12,14-15H2,(H,28,29)/t22-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9,11,20,12,21,22,13,14,15,18,16,17,23,19,29,27,28,24,25,26/E:(2,3)(5,6)(28,29)/F:1,2,3,4,5,6,7,10,8,9,11,20,12,21,22,13,14,15,18,16,17,23,19,29,27,28,24,26,25/E:(2,3)(5,6)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNOOClClBrHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s4;;;d5s6;s7d11;s8;s9d12;s12d15;d10s11;;s13;s14;s15;s19s20;s21s22s23;d19;s19;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4671,6.0079,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5988,5.5116,0;1.7291,7.0156,0;2.5951,7.5157,0;-3.4685,7.0131,0;-1.7335,7.0156,0;3.467,6.0155,0;0,2.0104,0;-1.7321,6.0104,0;1.732,6.0104,0;3.4641,7.0207,0;2.601,5.5053,0;-2.6017,7.522,0;1,4.0104,0;0,3.0104,0;-.866,5.5104,0;.866,5.5104,0;0,4.0104,0;0,5.0104,0;1.5,4.8764,0;1.5,3.1444,0;4.3279,7.5245,0;2.604,4.5053,0;-2.6032,8.522,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.8993,5.7566,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5981,5.0116,0;1.2957,7.2649,0;2.5936,8.0157,0;-3.9026,7.2612,0;-1.3001,7.2649,0;3.9015,5.7681,0;-.5,3.0104,0;.5,3.0104,0;-.616,5.9434,0;-1.116,5.0774,0;1.116,5.0774,0;.616,5.9434,0;-.5,4.0104,0;2,3.1444,0;
Duplicates	CHEMBL111777_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111777_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111777_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111777_p0.sdf