CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192360 (2534731)

Formula C₂₁H₁₉ClF₂N₄O₂

MW 432.86

InChIKey YYDXVEMRMGWTGZ-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.1232

PSA 68.18

MR 113.359

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.52389

PM7_Total_Energy_ev -5367.57008

PM7_Electronic_Energy_ev -43226.44922

PM7_Dipole_Debye 5.89739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.059

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 400.55

PM7_COSMO_Volue_cubic_ang 480.02

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 8.059

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -4.3225

PM7_Electronigativity_ev 4.3225

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 2.500201558945537

OPENEYE_Name (3~{S},4~{R})-3-[[5-(4-chlorophenyl)-1-methyl-pyrazol-3-yl]amino]-4-(2,6-difluoro-4-methoxy-phenyl)pyrrolidin-2-one

SMILES c1cc(ccc1c2cc(nn2C)NC3C(=O)NCC3c4c(cc(cc4F)OC)F)Cl

Canonical_SMILES COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1Nc1nn(c(c1)c1ccc(cc1)Cl)C

InChI 1/C21H19ClF2N4O2/c1-28-17(11-3-5-12(22)6-4-11)9-18(27-28)26-20-14(10-25-21(20)29)19-15(23)7-13(30-2)8-16(19)24/h3-9,14,20H,10H2,1-2H3,(H,25,29)(H,26,27)/f/h25-26H

InChI_3D 1S/C21H19ClF2N4O2/c1-28-17(11-3-5-12(22)6-4-11)9-18(27-28)26-20-14(10-25-21(20)29)19-15(23)7-13(30-2)8-16(19)24/h3-9,14,20H,10H2,1-2H3,(H,25,29)(H,26,27)/t14-,20-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,17,8,13,10,18,11,12,14,15,9,19,16,30,28,29,24,25,22,23,26,27/E:(3,4)(5,6)(7,8)(15,16)(23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNOOFFClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;;d5s6;s5d9;d6s9;s3d4;d7s8;s7;;;s9s17;s16s18;;;d15;s14s20s22;s16s17;s15s19;d16;s10s21;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s24;s25;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-3.6716,4.2223,0;-5.259,3.5217,0;;1.5883,-.8097,0;-3.8587,2.4973,0;-4.6655,4.333,0;-3.2652,3.3086,0;-4.8586,2.5998,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;-3.1465,-.7193,0;-4.1003,.59,0;-3.1474,.8984,0;-2.5577,.0889,0;2.2648,1.2595,0;-4.4763,6.0547,0;.5008,1.5426,0;1.3133,.9518,0;-4.0994,-.4146,0;-1.2577,1.2604,0;-2.8359,-1.6698,0;-5.0679,5.2485,0;-2.2709,3.2023,0;-5.449,1.7927,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-3.3764,4.6259,0;-5.7559,3.5771,0;-.2944,-.4041,0;-4.5976,.5376,0;-4.204,1.0791,0;-2.7145,1.1486,0;-2.1863,-.2458,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-4.0732,5.7589,0;-4.8794,6.3505,0;-4.1805,6.4578,0;-4.5031,-.7097,0;-1.3618,1.7495,0;

Duplicates CHEMBL5192360

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192360.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192360.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192360.sdf

Formula	C₂₁H₁₉ClF₂N₄O₂
MW	432.86
InChIKey	YYDXVEMRMGWTGZ-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.1232
PSA	68.18
MR	113.359
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.52389
PM7_Total_Energy_ev	-5367.57008
PM7_Electronic_Energy_ev	-43226.44922
PM7_Dipole_Debye	5.89739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.059
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	400.55
PM7_COSMO_Volue_cubic_ang	480.02
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	8.059
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-4.3225
PM7_Electronigativity_ev	4.3225
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	2.500201558945537
OPENEYE_Name	(3~{S},4~{R})-3-[[5-(4-chlorophenyl)-1-methyl-pyrazol-3-yl]amino]-4-(2,6-difluoro-4-methoxy-phenyl)pyrrolidin-2-one
SMILES	c1cc(ccc1c2cc(nn2C)NC3C(=O)NCC3c4c(cc(cc4F)OC)F)Cl
Canonical_SMILES	COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1Nc1nn(c(c1)c1ccc(cc1)Cl)C
InChI	1/C21H19ClF2N4O2/c1-28-17(11-3-5-12(22)6-4-11)9-18(27-28)26-20-14(10-25-21(20)29)19-15(23)7-13(30-2)8-16(19)24/h3-9,14,20H,10H2,1-2H3,(H,25,29)(H,26,27)/f/h25-26H
InChI_3D	1S/C21H19ClF2N4O2/c1-28-17(11-3-5-12(22)6-4-11)9-18(27-28)26-20-14(10-25-21(20)29)19-15(23)7-13(30-2)8-16(19)24/h3-9,14,20H,10H2,1-2H3,(H,25,29)(H,26,27)/t14-,20-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,17,8,13,10,18,11,12,14,15,9,19,16,30,28,29,24,25,22,23,26,27/E:(3,4)(5,6)(7,8)(15,16)(23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNOOFFClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;;d5s6;s5d9;d6s9;s3d4;d7s8;s7;;;s9s17;s16s18;;;d15;s14s20s22;s16s17;s15s19;d16;s10s21;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s24;s25;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-3.6716,4.2223,0;-5.259,3.5217,0;;1.5883,-.8097,0;-3.8587,2.4973,0;-4.6655,4.333,0;-3.2652,3.3086,0;-4.8586,2.5998,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;-3.1465,-.7193,0;-4.1003,.59,0;-3.1474,.8984,0;-2.5577,.0889,0;2.2648,1.2595,0;-4.4763,6.0547,0;.5008,1.5426,0;1.3133,.9518,0;-4.0994,-.4146,0;-1.2577,1.2604,0;-2.8359,-1.6698,0;-5.0679,5.2485,0;-2.2709,3.2023,0;-5.449,1.7927,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-3.3764,4.6259,0;-5.7559,3.5771,0;-.2944,-.4041,0;-4.5976,.5376,0;-4.204,1.0791,0;-2.7145,1.1486,0;-2.1863,-.2458,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-4.0732,5.7589,0;-4.8794,6.3505,0;-4.1805,6.4578,0;-4.5031,-.7097,0;-1.3618,1.7495,0;
Duplicates	CHEMBL5192360
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192360.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192360.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192360.sdf