CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112120 (13258)

Formula C₂₃H₁₉BrCl₂N₂O₃

MW 522.22

InChIKey QCGDOIKAQNMZHY-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.73

logP 6.5589

PSA 69.64

MR 126.927

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.3714

PM7_Total_Energy_ev -5095.94918

PM7_Electronic_Energy_ev -44400.07418

PM7_Dipole_Debye 5.23596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 434.31

PM7_COSMO_Volue_cubic_ang 538.81

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 2.9430625

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

SMILES c1ccc(cc1)CC(C(=O)O)N(C(=O)Nc2ccc(cc2Cl)Cl)Cc3cccc(c3)Br

Canonical_SMILES Brc1cccc(c1)CN([C@H](C(=O)O)Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)Cl

InChI 1/C23H19BrCl2N2O3/c24-17-8-4-7-16(11-17)14-28(21(22(29)30)12-15-5-2-1-3-6-15)23(31)27-20-10-9-18(25)13-19(20)26/h1-11,13,21H,12,14H2,(H,27,31)(H,29,30)/f/h27,29H

InChI_3D 1S/C23H19BrCl2N2O3/c24-17-8-4-7-16(11-17)14-28(21(22(29)30)12-15-5-2-1-3-6-15)23(31)27-20-10-9-18(25)13-19(20)26/h1-11,13,21H,12,14H2,(H,27,31)(H,29,30)/t21-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,9,8,11,21,12,22,13,14,18,16,17,15,23,19,20,31,29,30,24,25,26,28,27/E:(2,3)(5,6)(29,30)/F:1,2,3,4,5,6,7,10,9,8,11,21,12,22,13,14,18,16,17,15,23,19,20,31,29,30,24,25,28,26,27/E:(2,3)(5,6)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNOOOClClBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s4;;;d5s6;s7d11;s8;s9d12;s12d15;d10s11;;;s13;s14;s19s21;s15s20;s20s22s23;d19;d20;s19;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.5974,6.5142,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7335,6.0104,0;1.6011,5.5052,0;2.4672,6.0052,0;-4.4686,6.0129,0;-3.6033,4.5091,0;1.604,7.5104,0;0,2.0104,0;-2.7321,5.0104,0;.7321,6.0104,0;2.473,7.0052,0;.7291,7.0155,0;-4.476,5.0078,0;-2,3.0104,0;-.134,4.5104,0;0,3.0104,0;-1.866,4.5104,0;-1,3.0104,0;-.134,5.5104,0;-1,4.0104,0;-2.5,3.8764,0;.7321,4.0104,0;-2.5,2.1444,0;3.3412,7.5014,0;-.1355,7.5181,0;-5.3428,4.509,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5959,7.0142,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3001,6.2598,0;1.6003,5.0052,0;2.8994,5.7539,0;-4.9005,6.2648,0;-3.6026,4.0091,0;1.6069,8.0104,0;0,3.5104,0;.5,3.0104,0;-2.116,4.0774,0;-1.616,4.9434,0;-1,2.5104,0;-.567,5.7604,0;-3,2.1444,0;

Duplicates CHEMBL112120

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112120.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112120.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112120.sdf

Formula	C₂₃H₁₉BrCl₂N₂O₃
MW	522.22
InChIKey	QCGDOIKAQNMZHY-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.73
logP	6.5589
PSA	69.64
MR	126.927
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.3714
PM7_Total_Energy_ev	-5095.94918
PM7_Electronic_Energy_ev	-44400.07418
PM7_Dipole_Debye	5.23596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	434.31
PM7_COSMO_Volue_cubic_ang	538.81
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	2.9430625
OPENEYE_Name	(2~{S})-2-[(3-bromophenyl)methyl-[(2,4-dichlorophenyl)carbamoyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)N(C(=O)Nc2ccc(cc2Cl)Cl)Cc3cccc(c3)Br
Canonical_SMILES	Brc1cccc(c1)CN([C@H](C(=O)O)Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)Cl
InChI	1/C23H19BrCl2N2O3/c24-17-8-4-7-16(11-17)14-28(21(22(29)30)12-15-5-2-1-3-6-15)23(31)27-20-10-9-18(25)13-19(20)26/h1-11,13,21H,12,14H2,(H,27,31)(H,29,30)/f/h27,29H
InChI_3D	1S/C23H19BrCl2N2O3/c24-17-8-4-7-16(11-17)14-28(21(22(29)30)12-15-5-2-1-3-6-15)23(31)27-20-10-9-18(25)13-19(20)26/h1-11,13,21H,12,14H2,(H,27,31)(H,29,30)/t21-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,9,8,11,21,12,22,13,14,18,16,17,15,23,19,20,31,29,30,24,25,26,28,27/E:(2,3)(5,6)(29,30)/F:1,2,3,4,5,6,7,10,9,8,11,21,12,22,13,14,18,16,17,15,23,19,20,31,29,30,24,25,28,26,27/E:(2,3)(5,6)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNOOOClClBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s4;;;d5s6;s7d11;s8;s9d12;s12d15;d10s11;;;s13;s14;s19s21;s15s20;s20s22s23;d19;d20;s19;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.5974,6.5142,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7335,6.0104,0;1.6011,5.5052,0;2.4672,6.0052,0;-4.4686,6.0129,0;-3.6033,4.5091,0;1.604,7.5104,0;0,2.0104,0;-2.7321,5.0104,0;.7321,6.0104,0;2.473,7.0052,0;.7291,7.0155,0;-4.476,5.0078,0;-2,3.0104,0;-.134,4.5104,0;0,3.0104,0;-1.866,4.5104,0;-1,3.0104,0;-.134,5.5104,0;-1,4.0104,0;-2.5,3.8764,0;.7321,4.0104,0;-2.5,2.1444,0;3.3412,7.5014,0;-.1355,7.5181,0;-5.3428,4.509,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5959,7.0142,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3001,6.2598,0;1.6003,5.0052,0;2.8994,5.7539,0;-4.9005,6.2648,0;-3.6026,4.0091,0;1.6069,8.0104,0;0,3.5104,0;.5,3.0104,0;-2.116,4.0774,0;-1.616,4.9434,0;-1,2.5104,0;-.567,5.7604,0;-3,2.1444,0;
Duplicates	CHEMBL112120
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112120.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112120.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112120.sdf