CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198272 (2541188)

Formula C₂₀H₂₀ClFN₆O₃

MW 446.87

InChIKey CBYKQBNVZOPCSB-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

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 0

XLogP3 0

XLogP 1.84

logP 3.576

PSA 103.07

MR 110.92

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.81082

PM7_Total_Energy_ev -5460.55763

PM7_Electronic_Energy_ev -42158.71591

PM7_Dipole_Debye 5.66458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 444.89

PM7_COSMO_Volue_cubic_ang 489.73

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.547

PM7_Global_Hardness_ev 4.2735

PM7_Global_Softness_ev 0.234000234000234

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -1.068375

PM7_Electrophilicity_ev 2.9772996665496665

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

SMILES c1cc(c(cc1NC(=O)c2c3c(cn2C)C(CC3)NC(=O)OCc4cn(nn4)C)Cl)F

Canonical_SMILES O=C(N[C@H]1CCc2c1cn(c2C(=O)Nc1ccc(c(c1)Cl)F)C)OCc1nnn(c1)C

InChI 1/C20H20ClFN6O3/c1-27-9-14-13(18(27)19(29)23-11-3-5-16(22)15(21)7-11)4-6-17(14)24-20(30)31-10-12-8-28(2)26-25-12/h3,5,7-9,17H,4,6,10H2,1-2H3,(H,23,29)(H,24,30)/f/h23-24H

InChI_3D 1S/C20H20ClFN6O3/c1-27-9-14-13(18(27)19(29)23-11-3-5-16(22)15(21)7-11)4-6-17(14)24-20(30)31-10-12-8-28(2)26-25-12/h3,5,7-9,17H,4,6,10H2,1-2H3,(H,23,29)(H,24,30)/t17-/m0/s1

AuxInfo 1/1/N:18,19,1,15,2,16,3,5,4,20,8,12,7,6,10,9,17,11,13,14,31,30,25,26,21,22,23,24,27,28,29/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s6;s1d3;s2;s3d9;d7;d5;s11;;s7;s15;s6s16;;;s12;s12;d21;s4s11s18;s5s19s22;s8s13;s14s17;d13;d14;s14s20;s9;s10;s1;s2;s3;s4;s5;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;2.4914,-.8227,0;-.0823,-6.0143,0;1.5367,-.5072,0;1.5412,.4929,0;2.4554,3.4496,0;3.0801,5.355,0;3.7562,4.6112,0;2.4997,.8042,0;-.3856,-5.0615,0;2.8112,1.7545,0;.395,-2.5335,0;.5916,.8063,0;;.5841,-.8118,0;4.0866,-.0173,0;-.8934,-7.6024,0;.206,-4.2552,0;-1.3871,-5.0581,0;-1.7021,-6.0089,0;3.0866,-.0122,0;-.8915,-6.6024,0;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;2.6435,-1.299,0;.3928,-6.1702,0;.1598,1.0583,0;.7971,1.2621,0;-.3731,-.3328,0;-.37,.3363,0;.1499,-1.0598,0;4.0891,.4827,0;4.0841,-.5173,0;4.5866,-.0198,0;-.3934,-7.6033,0;-1.3934,-7.6015,0;-.8943,-8.1024,0;-.1972,-3.9594,0;.6091,-4.551,0;1.6546,2.3966,0;1.4836,-1.7818,0;

Duplicates CHEMBL5198272

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198272.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198272.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198272.sdf

Formula	C₂₀H₂₀ClFN₆O₃
MW	446.87
InChIKey	CBYKQBNVZOPCSB-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
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	0
XLogP3	0
XLogP	1.84
logP	3.576
PSA	103.07
MR	110.92
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.81082
PM7_Total_Energy_ev	-5460.55763
PM7_Electronic_Energy_ev	-42158.71591
PM7_Dipole_Debye	5.66458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	444.89
PM7_COSMO_Volue_cubic_ang	489.73
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.547
PM7_Global_Hardness_ev	4.2735
PM7_Global_Softness_ev	0.234000234000234
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-1.068375
PM7_Electrophilicity_ev	2.9772996665496665
OPENEYE_Name	(1-methyltriazol-4-yl)methyl ~{N}-[(6~{S})-3-[(3-chloro-4-fluoro-phenyl)carbamoyl]-2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrrol-6-yl]carbamate
SMILES	c1cc(c(cc1NC(=O)c2c3c(cn2C)C(CC3)NC(=O)OCc4cn(nn4)C)Cl)F
Canonical_SMILES	O=C(N[C@H]1CCc2c1cn(c2C(=O)Nc1ccc(c(c1)Cl)F)C)OCc1nnn(c1)C
InChI	1/C20H20ClFN6O3/c1-27-9-14-13(18(27)19(29)23-11-3-5-16(22)15(21)7-11)4-6-17(14)24-20(30)31-10-12-8-28(2)26-25-12/h3,5,7-9,17H,4,6,10H2,1-2H3,(H,23,29)(H,24,30)/f/h23-24H
InChI_3D	1S/C20H20ClFN6O3/c1-27-9-14-13(18(27)19(29)23-11-3-5-16(22)15(21)7-11)4-6-17(14)24-20(30)31-10-12-8-28(2)26-25-12/h3,5,7-9,17H,4,6,10H2,1-2H3,(H,23,29)(H,24,30)/t17-/m0/s1
AuxInfo	1/1/N:18,19,1,15,2,16,3,5,4,20,8,12,7,6,10,9,17,11,13,14,31,30,25,26,21,22,23,24,27,28,29/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s6;s1d3;s2;s3d9;d7;d5;s11;;s7;s15;s6s16;;;s12;s12;d21;s4s11s18;s5s19s22;s8s13;s14s17;d13;d14;s14s20;s9;s10;s1;s2;s3;s4;s5;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;2.4914,-.8227,0;-.0823,-6.0143,0;1.5367,-.5072,0;1.5412,.4929,0;2.4554,3.4496,0;3.0801,5.355,0;3.7562,4.6112,0;2.4997,.8042,0;-.3856,-5.0615,0;2.8112,1.7545,0;.395,-2.5335,0;.5916,.8063,0;;.5841,-.8118,0;4.0866,-.0173,0;-.8934,-7.6024,0;.206,-4.2552,0;-1.3871,-5.0581,0;-1.7021,-6.0089,0;3.0866,-.0122,0;-.8915,-6.6024,0;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;2.6435,-1.299,0;.3928,-6.1702,0;.1598,1.0583,0;.7971,1.2621,0;-.3731,-.3328,0;-.37,.3363,0;.1499,-1.0598,0;4.0891,.4827,0;4.0841,-.5173,0;4.5866,-.0198,0;-.3934,-7.6033,0;-1.3934,-7.6015,0;-.8943,-8.1024,0;-.1972,-3.9594,0;.6091,-4.551,0;1.6546,2.3966,0;1.4836,-1.7818,0;
Duplicates	CHEMBL5198272
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198272.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198272.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198272.sdf