CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111777_p7 (12865)

Formula C₂₃H₂₀BrCl₂NO₂

MW 493.23

InChIKey LLJKKBFAUZGPRS-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

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 4.88

logP 5.0369

PSA 41.74

MR 123.256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.93888

PM7_Total_Energy_ev -4626.69142

PM7_Electronic_Energy_ev -40933.0311

PM7_Dipole_Debye 9.68722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -1.446

PM7_COSMO_Area_square_ang 388.33

PM7_COSMO_Volue_cubic_ang 522.8

PM7_Electron_Affinity_ev 1.446

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.528

PM7_Global_Hardness_ev 3.764

PM7_Global_Softness_ev 0.26567481402763016

PM7_Chemical_Potential_ev -5.21

PM7_Electronigativity_ev 5.21

PM7_Back_Donation_Energy_ev -0.941

PM7_Electrophilicity_ev 3.605751859723698

OPENEYE_Name (2~{S})-2-[(~{R})-(3-bromophenyl)methyl-[(2,4-dichlorophenyl)methyl]ammonio]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])[NH+](Cc2cccc(c2)Br)Cc3ccc(cc3Cl)Cl

Canonical_SMILES Brc1cccc(c1)C[N@@H+]([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/h27H

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)/p+1/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:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCN+OO-ClClBrHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.5013,4.1407,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5013,4.1451,0;-.872,7.5104,0;-.8721,8.5105,0;-4.0052,5.0105,0;-2.5039,5.8802,0;.8631,8.5155,0;0,2.0104,0;-2,5.0104,0;0,7.0104,0;-.0089,9.0155,0;.872,7.5104,0;-3.509,5.8847,0;1,4.0104,0;0,3.0104,0;-1,5.0104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;1.5,3.1444,0;1.5,4.8764,0;-.0133,10.0155,0;1.7395,7.013,0;-4.0103,6.75,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.75,3.707,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2506,3.7124,0;-1.3046,7.2598,0;-1.3058,8.7592,0;-4.5052,5.0083,0;-2.2532,6.3128,0;1.2946,8.7681,0;-.5,3.0104,0;.5,3.0104,0;-1,5.5104,0;-1,4.5104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;.5,5.0104,0;

Duplicates CHEMBL111777_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111777_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111777_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111777_p7.sdf

Formula	C₂₃H₂₀BrCl₂NO₂
MW	493.23
InChIKey	LLJKKBFAUZGPRS-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
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	4.88
logP	5.0369
PSA	41.74
MR	123.256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.93888
PM7_Total_Energy_ev	-4626.69142
PM7_Electronic_Energy_ev	-40933.0311
PM7_Dipole_Debye	9.68722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-1.446
PM7_COSMO_Area_square_ang	388.33
PM7_COSMO_Volue_cubic_ang	522.8
PM7_Electron_Affinity_ev	1.446
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.528
PM7_Global_Hardness_ev	3.764
PM7_Global_Softness_ev	0.26567481402763016
PM7_Chemical_Potential_ev	-5.21
PM7_Electronigativity_ev	5.21
PM7_Back_Donation_Energy_ev	-0.941
PM7_Electrophilicity_ev	3.605751859723698
OPENEYE_Name	(2~{S})-2-[(~{R})-(3-bromophenyl)methyl-[(2,4-dichlorophenyl)methyl]ammonio]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])[NH+](Cc2cccc(c2)Br)Cc3ccc(cc3Cl)Cl
Canonical_SMILES	Brc1cccc(c1)C[N@@H+]([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/h27H
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)/p+1/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:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCN+OO-ClClBrHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.5013,4.1407,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5013,4.1451,0;-.872,7.5104,0;-.8721,8.5105,0;-4.0052,5.0105,0;-2.5039,5.8802,0;.8631,8.5155,0;0,2.0104,0;-2,5.0104,0;0,7.0104,0;-.0089,9.0155,0;.872,7.5104,0;-3.509,5.8847,0;1,4.0104,0;0,3.0104,0;-1,5.0104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;1.5,3.1444,0;1.5,4.8764,0;-.0133,10.0155,0;1.7395,7.013,0;-4.0103,6.75,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.75,3.707,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2506,3.7124,0;-1.3046,7.2598,0;-1.3058,8.7592,0;-4.5052,5.0083,0;-2.2532,6.3128,0;1.2946,8.7681,0;-.5,3.0104,0;.5,3.0104,0;-1,5.5104,0;-1,4.5104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;.5,5.0104,0;
Duplicates	CHEMBL111777_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111777_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111777_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111777_p7.sdf