CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192978 (2535430)

Formula C₂₂H₂₃F₂N₅O₄

MW 459.45

InChIKey WYQHKPOQGQWTIZ-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 2.56608

PSA 127.32

MR 120.215

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.43583

PM7_Total_Energy_ev -6056.12903

PM7_Electronic_Energy_ev -54102.66072

PM7_Dipole_Debye 5.55399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 399.9

PM7_COSMO_Volue_cubic_ang 520.79

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 3.1691408327062955

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1~{H}-indole-2-carbonyl]pyrrolidine-2-carboxamide

SMILES C(#N)C(CC1C(=O)NCC1)NC(=O)C2CCCN2C(=O)c3cc4c([nH]3)cccc4OC(F)F

Canonical_SMILES N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CCCN1C(=O)c1cc2c([nH]1)cccc2OC(F)F

InChI 1/C22H23F2N5O4/c23-22(24)33-18-5-1-3-15-14(18)10-16(28-15)21(32)29-8-2-4-17(29)20(31)27-13(11-25)9-12-6-7-26-19(12)30/h1,3,5,10,12-13,17,22,28H,2,4,6-9H2,(H,26,30)(H,27,31)/f/h26-27H

InChI_3D 1S/C22H23F2N5O4/c23-22(24)33-18-5-1-3-15-14(18)10-16(28-15)21(32)29-8-2-4-17(29)20(31)27-13(11-25)9-12-6-7-26-19(12)30/h1,3,5,10,12-13,17,22,28H,2,4,6-9H2,(H,26,30)(H,27,31)/t12-,13-,17-/m0/s1

AuxInfo 1/1/N:2,13,3,14,4,15,17,16,20,5,1,18,21,6,7,9,19,8,10,12,11,22,32,33,23,25,27,24,26,28,30,29,31/E:(23,24)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s3d6;d4s6;d5;;s9;;;s13;;s13;s15;s10s15;s12s14;s18;s1s20;;t1;s7s9;s10s17;s11s16s19;s12s21;d10;d11;d12;s8s22;s22;s22;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s22;s24;s25;s27;/rC:8.8289,1.7153,0;0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;11.4622,1.978,0;4.2858,.5024,0;7.5257,-.2932,0;5.1211,-1.9505,0;5.9892,-1.451,0;12.662,.8929,0;4.3808,-1.2783,0;13.0729,1.8063,0;11.6661,.9991,0;5.7847,-.4705,0;9.9251,.8217,0;8.9302,.7204,0;.0012,-1.9973,0;8.7276,2.7101,0;2.6938,1.3169,0;12.3276,2.4799,0;4.7859,-.3636,0;7.9354,.6191,0;10.5491,2.3857,0;4.7857,1.3684,0;8.1109,-1.1041,0;.8675,-1.4978,0;.5007,-2.8636,0;-.8651,-2.4969,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;5.4141,-2.3557,0;4.7485,-2.2838,0;6.4652,-1.2979,0;6.1915,-1.9082,0;13.137,.737,0;12.5569,.4041,0;4.086,-1.6822,0;3.9478,-1.0283,0;13.3678,2.2101,0;13.5051,1.555,0;11.6649,.4991,0;5.786,.0295,0;9.9758,.3243,0;9.8744,1.3192,0;8.9809,.223,0;-.2486,-1.5642,0;2.8483,1.7924,0;12.3798,2.9772,0;7.6428,1.0245,0;

Duplicates CHEMBL5192978

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192978.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192978.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192978.sdf

Formula	C₂₂H₂₃F₂N₅O₄
MW	459.45
InChIKey	WYQHKPOQGQWTIZ-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	2.56608
PSA	127.32
MR	120.215
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.43583
PM7_Total_Energy_ev	-6056.12903
PM7_Electronic_Energy_ev	-54102.66072
PM7_Dipole_Debye	5.55399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	399.9
PM7_COSMO_Volue_cubic_ang	520.79
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	3.1691408327062955
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1~{H}-indole-2-carbonyl]pyrrolidine-2-carboxamide
SMILES	C(#N)C(CC1C(=O)NCC1)NC(=O)C2CCCN2C(=O)c3cc4c([nH]3)cccc4OC(F)F
Canonical_SMILES	N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CCCN1C(=O)c1cc2c([nH]1)cccc2OC(F)F
InChI	1/C22H23F2N5O4/c23-22(24)33-18-5-1-3-15-14(18)10-16(28-15)21(32)29-8-2-4-17(29)20(31)27-13(11-25)9-12-6-7-26-19(12)30/h1,3,5,10,12-13,17,22,28H,2,4,6-9H2,(H,26,30)(H,27,31)/f/h26-27H
InChI_3D	1S/C22H23F2N5O4/c23-22(24)33-18-5-1-3-15-14(18)10-16(28-15)21(32)29-8-2-4-17(29)20(31)27-13(11-25)9-12-6-7-26-19(12)30/h1,3,5,10,12-13,17,22,28H,2,4,6-9H2,(H,26,30)(H,27,31)/t12-,13-,17-/m0/s1
AuxInfo	1/1/N:2,13,3,14,4,15,17,16,20,5,1,18,21,6,7,9,19,8,10,12,11,22,32,33,23,25,27,24,26,28,30,29,31/E:(23,24)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s3d6;d4s6;d5;;s9;;;s13;;s13;s15;s10s15;s12s14;s18;s1s20;;t1;s7s9;s10s17;s11s16s19;s12s21;d10;d11;d12;s8s22;s22;s22;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s22;s24;s25;s27;/rC:8.8289,1.7153,0;0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;11.4622,1.978,0;4.2858,.5024,0;7.5257,-.2932,0;5.1211,-1.9505,0;5.9892,-1.451,0;12.662,.8929,0;4.3808,-1.2783,0;13.0729,1.8063,0;11.6661,.9991,0;5.7847,-.4705,0;9.9251,.8217,0;8.9302,.7204,0;.0012,-1.9973,0;8.7276,2.7101,0;2.6938,1.3169,0;12.3276,2.4799,0;4.7859,-.3636,0;7.9354,.6191,0;10.5491,2.3857,0;4.7857,1.3684,0;8.1109,-1.1041,0;.8675,-1.4978,0;.5007,-2.8636,0;-.8651,-2.4969,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;5.4141,-2.3557,0;4.7485,-2.2838,0;6.4652,-1.2979,0;6.1915,-1.9082,0;13.137,.737,0;12.5569,.4041,0;4.086,-1.6822,0;3.9478,-1.0283,0;13.3678,2.2101,0;13.5051,1.555,0;11.6649,.4991,0;5.786,.0295,0;9.9758,.3243,0;9.8744,1.3192,0;8.9809,.223,0;-.2486,-1.5642,0;2.8483,1.7924,0;12.3798,2.9772,0;7.6428,1.0245,0;
Duplicates	CHEMBL5192978
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192978.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192978.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192978.sdf