CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198923 (2541878)

Formula C₂₁H₂₂ClFN₆O₃

MW 460.9

InChIKey WGBMZPMDFBWKRD-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

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 0

XLogP3 0

XLogP 2.3

logP 3.8844

PSA 103.07

MR 115.886

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.36587

PM7_Total_Energy_ev -5610.86561

PM7_Electronic_Energy_ev -44764.95469

PM7_Dipole_Debye 8.27008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 460.35

PM7_COSMO_Volue_cubic_ang 513.03

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 2.8080517241379312

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

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

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

InChI 1/C21H22ClFN6O3/c1-11-18-13(5-7-16(18)26-21(31)32-9-17-24-10-28(2)27-17)19(29(11)3)20(30)25-12-4-6-15(23)14(22)8-12/h4,6,8,10,16H,5,7,9H2,1-3H3,(H,25,30)(H,26,31)/f/h25-26H

InChI_3D 1S/C21H22ClFN6O3/c1-11-18-13(5-7-16(18)26-21(31)32-9-17-24-10-28(2)27-17)19(29(11)3)20(30)25-12-4-6-15(23)14(22)8-12/h4,6,8,10,16H,5,7,9H2,1-3H3,(H,25,30)(H,26,31)/t16-/m0/s1

AuxInfo 1/1/N:18,19,20,1,15,2,16,3,21,4,11,7,5,9,8,17,12,6,10,13,14,32,31,22,26,27,23,24,25,28,29,30/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1d3;s2;s3d8;d5;d6;;s10;;s5;s15;s6s16;s11;;;s12;d4s12;d12;s4s19s23;s10s11s20;s7s13;s14s17;d13;d14;s14s21;s8;s9;s1;s2;s3;s4;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;s27;/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;3.0238,-2.4898,0;-.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;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;3.5001,-2.3377,0;2.5475,-2.6419,0;3.1759,-2.9661,0;-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 CHEMBL5198923

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198923.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198923.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198923.sdf

Formula	C₂₁H₂₂ClFN₆O₃
MW	460.9
InChIKey	WGBMZPMDFBWKRD-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
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	0
XLogP3	0
XLogP	2.3
logP	3.8844
PSA	103.07
MR	115.886
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.36587
PM7_Total_Energy_ev	-5610.86561
PM7_Electronic_Energy_ev	-44764.95469
PM7_Dipole_Debye	8.27008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	460.35
PM7_COSMO_Volue_cubic_ang	513.03
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	2.8080517241379312
OPENEYE_Name	(1-methyl-1,2,4-triazol-3-yl)methyl ~{N}-[(6~{S})-3-[(3-chloro-4-fluoro-phenyl)carbamoyl]-1,2-dimethyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrrol-6-yl]carbamate
SMILES	c1cc(c(cc1NC(=O)c2c3c(c(n2C)C)C(CC3)NC(=O)OCc4ncn(n4)C)Cl)F
Canonical_SMILES	O=C(N[C@H]1CCc2c1c(C)n(c2C(=O)Nc1ccc(c(c1)Cl)F)C)OCc1ncn(n1)C
InChI	1/C21H22ClFN6O3/c1-11-18-13(5-7-16(18)26-21(31)32-9-17-24-10-28(2)27-17)19(29(11)3)20(30)25-12-4-6-15(23)14(22)8-12/h4,6,8,10,16H,5,7,9H2,1-3H3,(H,25,30)(H,26,31)/f/h25-26H
InChI_3D	1S/C21H22ClFN6O3/c1-11-18-13(5-7-16(18)26-21(31)32-9-17-24-10-28(2)27-17)19(29(11)3)20(30)25-12-4-6-15(23)14(22)8-12/h4,6,8,10,16H,5,7,9H2,1-3H3,(H,25,30)(H,26,31)/t16-/m0/s1
AuxInfo	1/1/N:18,19,20,1,15,2,16,3,21,4,11,7,5,9,8,17,12,6,10,13,14,32,31,22,26,27,23,24,25,28,29,30/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1d3;s2;s3d8;d5;d6;;s10;;s5;s15;s6s16;s11;;;s12;d4s12;d12;s4s19s23;s10s11s20;s7s13;s14s17;d13;d14;s14s21;s8;s9;s1;s2;s3;s4;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;s27;/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;3.0238,-2.4898,0;-.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;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;3.5001,-2.3377,0;2.5475,-2.6419,0;3.1759,-2.9661,0;-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	CHEMBL5198923
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198923.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198923.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198923.sdf