CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186914 (2528794)

Formula C₂₀H₁₉BrClFN₆O₃

MW 525.77

InChIKey JIJFLJLOGPUXMI-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.23

logP 4.3385

PSA 103.07

MR 118.62

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.9223

PM7_Total_Energy_ev -5669.52112

PM7_Electronic_Energy_ev -44555.01017

PM7_Dipole_Debye 6.54741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.306

PM7_LUMO_Energy_ev -0.801

PM7_COSMO_Area_square_ang 465.06

PM7_COSMO_Volue_cubic_ang 519.96

PM7_Electron_Affinity_ev 0.801

PM7_Ionization_Energy_ev 9.306

PM7_Energy_Gap_ev 8.505

PM7_Global_Hardness_ev 4.2525

PM7_Global_Softness_ev 0.23515579071134626

PM7_Chemical_Potential_ev -5.0535

PM7_Electronigativity_ev 5.0535

PM7_Back_Donation_Energy_ev -1.063125

PM7_Electrophilicity_ev 3.002688095238095

OPENEYE_Name (1-methyl-1,2,4-triazol-3-yl)methyl ~{N}-[(4~{S})-3-bromo-1-[(3-chloro-4-fluoro-phenyl)carbamoyl]-2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrrol-4-yl]carbamate

SMILES c1cc(c(cc1NC(=O)c2c3c(c(n2C)Br)C(CC3)NC(=O)OCc4ncn(n4)C)Cl)F

Canonical_SMILES O=C(N[C@H]1CCc2c1c(Br)n(c2C(=O)Nc1ccc(c(c1)Cl)F)C)OCc1ncn(n1)C

InChI 1/C20H19BrClFN6O3/c1-28-9-24-15(27-28)8-32-20(31)26-14-6-4-11-16(14)18(21)29(2)17(11)19(30)25-10-3-5-13(23)12(22)7-10/h3,5,7,9,14H,4,6,8H2,1-2H3,(H,25,30)(H,26,31)/f/h25-26H

InChI_3D 1S/C20H19BrClFN6O3/c1-28-9-24-15(27-28)8-32-20(31)26-14-6-4-11-16(14)18(21)29(2)17(11)19(30)25-10-3-5-13(23)12(22)7-10/h3,5,7,9,14H,4,6,8H2,1-2H3,(H,25,30)(H,26,31)/t14-/m0/s1

AuxInfo 1/1/N:18,19,1,15,2,16,3,20,4,7,5,9,8,17,12,6,10,11,13,14,32,31,30,21,25,26,22,23,24,27,28,29/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFClBrHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1d3;s2;s3d8;d5;d6;;s10;;s5;s15;s6s16;;;s12;d4s12;d12;s4s18s22;s10s11s19;s7s13;s14s17;d13;d14;s14s20;s8;s9;s11;s1;s2;s3;s4;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;s26;/rC:1.7893,4.1954,0;2.0966,5.1471,0;3.4389,3.6575,0;-1.6991,-6.0056,0;1.5412,.4929,0;1.5367,-.5072,0;2.4554,3.4496,0;3.0801,5.355,0;3.7562,4.6112,0;2.4997,.8042,0;2.4914,-.8227,0;-.3856,-5.0615,0;2.8112,1.7545,0;.395,-2.5335,0;.5916,.8063,0;;.5841,-.8118,0;-.9027,-7.6011,0;4.0866,-.0173,0;.206,-4.2552,0;-1.3871,-5.0556,0;-.0794,-6.0151,0;-.8953,-6.6011,0;3.0866,-.0122,0;2.144,2.4993,0;.9866,-1.7272,0;3.7898,1.9598,0;-.599,-2.4243,0;.7975,-3.4489,0;3.3874,6.3066,0;4.7346,4.818,0;2.7956,-1.7753,0;1.3001,4.092,0;1.7619,5.5185,0;3.7719,3.2845,0;-2.1756,-6.1571,0;.1598,1.0583,0;.7971,1.2621,0;-.3731,-.3328,0;-.37,.3363,0;.1499,-1.0598,0;-1.4027,-7.5974,0;-.4027,-7.6048,0;-.9064,-8.1011,0;4.0891,.4827,0;4.0841,-.5173,0;4.5866,-.0198,0;-.1972,-3.9594,0;.6091,-4.551,0;1.6546,2.3966,0;1.4836,-1.7818,0;

Duplicates CHEMBL5186914

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186914.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186914.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186914.sdf

Formula	C₂₀H₁₉BrClFN₆O₃
MW	525.77
InChIKey	JIJFLJLOGPUXMI-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.23
logP	4.3385
PSA	103.07
MR	118.62
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.9223
PM7_Total_Energy_ev	-5669.52112
PM7_Electronic_Energy_ev	-44555.01017
PM7_Dipole_Debye	6.54741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.306
PM7_LUMO_Energy_ev	-0.801
PM7_COSMO_Area_square_ang	465.06
PM7_COSMO_Volue_cubic_ang	519.96
PM7_Electron_Affinity_ev	0.801
PM7_Ionization_Energy_ev	9.306
PM7_Energy_Gap_ev	8.505
PM7_Global_Hardness_ev	4.2525
PM7_Global_Softness_ev	0.23515579071134626
PM7_Chemical_Potential_ev	-5.0535
PM7_Electronigativity_ev	5.0535
PM7_Back_Donation_Energy_ev	-1.063125
PM7_Electrophilicity_ev	3.002688095238095
OPENEYE_Name	(1-methyl-1,2,4-triazol-3-yl)methyl ~{N}-[(4~{S})-3-bromo-1-[(3-chloro-4-fluoro-phenyl)carbamoyl]-2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrrol-4-yl]carbamate
SMILES	c1cc(c(cc1NC(=O)c2c3c(c(n2C)Br)C(CC3)NC(=O)OCc4ncn(n4)C)Cl)F
Canonical_SMILES	O=C(N[C@H]1CCc2c1c(Br)n(c2C(=O)Nc1ccc(c(c1)Cl)F)C)OCc1ncn(n1)C
InChI	1/C20H19BrClFN6O3/c1-28-9-24-15(27-28)8-32-20(31)26-14-6-4-11-16(14)18(21)29(2)17(11)19(30)25-10-3-5-13(23)12(22)7-10/h3,5,7,9,14H,4,6,8H2,1-2H3,(H,25,30)(H,26,31)/f/h25-26H
InChI_3D	1S/C20H19BrClFN6O3/c1-28-9-24-15(27-28)8-32-20(31)26-14-6-4-11-16(14)18(21)29(2)17(11)19(30)25-10-3-5-13(23)12(22)7-10/h3,5,7,9,14H,4,6,8H2,1-2H3,(H,25,30)(H,26,31)/t14-/m0/s1
AuxInfo	1/1/N:18,19,1,15,2,16,3,20,4,7,5,9,8,17,12,6,10,11,13,14,32,31,30,21,25,26,22,23,24,27,28,29/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFClBrHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1d3;s2;s3d8;d5;d6;;s10;;s5;s15;s6s16;;;s12;d4s12;d12;s4s18s22;s10s11s19;s7s13;s14s17;d13;d14;s14s20;s8;s9;s11;s1;s2;s3;s4;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;s26;/rC:1.7893,4.1954,0;2.0966,5.1471,0;3.4389,3.6575,0;-1.6991,-6.0056,0;1.5412,.4929,0;1.5367,-.5072,0;2.4554,3.4496,0;3.0801,5.355,0;3.7562,4.6112,0;2.4997,.8042,0;2.4914,-.8227,0;-.3856,-5.0615,0;2.8112,1.7545,0;.395,-2.5335,0;.5916,.8063,0;;.5841,-.8118,0;-.9027,-7.6011,0;4.0866,-.0173,0;.206,-4.2552,0;-1.3871,-5.0556,0;-.0794,-6.0151,0;-.8953,-6.6011,0;3.0866,-.0122,0;2.144,2.4993,0;.9866,-1.7272,0;3.7898,1.9598,0;-.599,-2.4243,0;.7975,-3.4489,0;3.3874,6.3066,0;4.7346,4.818,0;2.7956,-1.7753,0;1.3001,4.092,0;1.7619,5.5185,0;3.7719,3.2845,0;-2.1756,-6.1571,0;.1598,1.0583,0;.7971,1.2621,0;-.3731,-.3328,0;-.37,.3363,0;.1499,-1.0598,0;-1.4027,-7.5974,0;-.4027,-7.6048,0;-.9064,-8.1011,0;4.0891,.4827,0;4.0841,-.5173,0;4.5866,-.0198,0;-.1972,-3.9594,0;.6091,-4.551,0;1.6546,2.3966,0;1.4836,-1.7818,0;
Duplicates	CHEMBL5186914
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186914.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186914.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186914.sdf