CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185658 (2527458)

Formula C₂₉H₂₆ClF₂N₅O₃

MW 566.01

InChIKey PMXJKTZZNXKQDL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.23

logP 4.5081

PSA 90.09

MR 153.961

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.41796

PM7_Total_Energy_ev -6926.17121

PM7_Electronic_Energy_ev -67932.75073

PM7_Dipole_Debye 8.63499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -1.329

PM7_COSMO_Area_square_ang 503.5

PM7_COSMO_Volue_cubic_ang 632.85

PM7_Electron_Affinity_ev 1.329

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -5.237

PM7_Electronigativity_ev 5.237

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 3.508977610030706

OPENEYE_Name 7-chloro-6-(2-fluorophenyl)-1-[(3-fluoro-1-prop-2-enoyl-azetidin-3-yl)methyl]-4-(2-isopropyl-4-methyl-3-pyridyl)pyrido[2,3-b]pyrazine-2,3-dione

SMILES c1ccc(c(c1)c2c(cc3c(n2)n(c(=O)c(=O)n3CC4(CN(C4)C(=O)C=C)F)c5c(ccnc5C(C)C)C)Cl)F

Canonical_SMILES C=CC(=O)N1CC(C1)(F)Cn1c(=O)c(=O)n(c2c1cc(Cl)c(n2)c1ccccc1F)c1c(C)ccnc1C(C)C

InChI 1/C29H26ClF2N5O3/c1-5-22(38)35-13-29(32,14-35)15-36-21-12-19(30)24(18-8-6-7-9-20(18)31)34-26(21)37(28(40)27(36)39)25-17(4)10-11-33-23(25)16(2)3/h5-12,16H,1,13-15H2,2-4H3

InChI_3D 1S/C29H26ClF2N5O3/c1-5-22(38)35-13-29(32,14-35)15-36-21-12-19(30)24(18-8-6-7-9-20(18)31)34-26(21)37(28(40)27(36)39)25-17(4)10-11-33-23(25)16(2)3/h5-12,16H,1,13-15H2,2-4H3

AuxInfo 1/0/N:19,26,27,25,20,1,2,3,4,5,7,6,22,23,28,29,9,8,13,12,10,21,15,14,11,16,18,17,24,40,38,39,30,31,34,33,32,37,36,35/E:(2,3)(13,14)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;s5;d6;d9;d4s8;s6;s8d13;s11;s10;;s17;;d19;s20;;;s22s23;s9;;;s24;s15s26s27;s7d15;s14d16;s11s16s17;s10s18s28;s21s22s23;d17;d18;d21;s12;s24;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;/rC:-2.3752,-2.3836,0;-3.2449,-1.8899,0;-1.5099,-1.8823,0;-3.2493,-.8847,0;1.7337,-3.7501,0;.8679,1.5135,0;2.6035,-4.2541,0;-1.5143,-.8772,0;1.7382,-2.7501,0;1.7358,1.0057,0;2.6036,-2.2489,0;-2.384,-.3732,0;0,1.0057,0;;3.4733,-2.7529,0;1.7371,0,0;3.4748,.0022,0;3.4735,1.0079,0;4.7401,7.6482,0;4.0349,6.9392,0;4.2963,5.974,0;2.5912,5.2623,0;3.5938,4.2651,0;2.5939,4.2624,0;.873,-2.2487,0;4.8399,-3.117,0;3.8375,-1.3863,0;2.5985,2.5124,0;4.3387,-2.2517,0;3.4777,-3.758,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;3.5911,5.265,0;4.3408,-.4979,0;4.3394,1.5081,0;5.2629,5.7177,0;-2.3884,.6267,0;1.5939,4.2597,0;-.8675,1.5032,0;-2.373,-2.8836,0;-3.6764,-2.1424,0;-1.0762,-2.1311,0;-3.6841,-.6379,0;1.3,-3.9988,0;.8679,2.0135,0;2.6012,-4.7541,0;4.6094,8.1308,0;5.2234,7.5201,0;3.5516,7.0673,0;2.0912,5.261,0;2.5898,5.7623,0;4.0938,4.2664,0;3.5951,3.7651,0;.6223,-2.6813,0;1.1236,-1.8161,0;.4403,-1.998,0;4.4072,-3.3676,0;5.2725,-2.8664,0;5.0905,-3.5497,0;4.2701,-1.1357,0;3.5869,-.9537,0;3.4048,-1.6369,0;2.0985,2.5111,0;3.0985,2.5137,0;4.7713,-2.0011,0;

Duplicates CHEMBL5185658

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185658.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185658.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185658.sdf

Formula	C₂₉H₂₆ClF₂N₅O₃
MW	566.01
InChIKey	PMXJKTZZNXKQDL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.23
logP	4.5081
PSA	90.09
MR	153.961
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.41796
PM7_Total_Energy_ev	-6926.17121
PM7_Electronic_Energy_ev	-67932.75073
PM7_Dipole_Debye	8.63499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-1.329
PM7_COSMO_Area_square_ang	503.5
PM7_COSMO_Volue_cubic_ang	632.85
PM7_Electron_Affinity_ev	1.329
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-5.237
PM7_Electronigativity_ev	5.237
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	3.508977610030706
OPENEYE_Name	7-chloro-6-(2-fluorophenyl)-1-[(3-fluoro-1-prop-2-enoyl-azetidin-3-yl)methyl]-4-(2-isopropyl-4-methyl-3-pyridyl)pyrido[2,3-b]pyrazine-2,3-dione
SMILES	c1ccc(c(c1)c2c(cc3c(n2)n(c(=O)c(=O)n3CC4(CN(C4)C(=O)C=C)F)c5c(ccnc5C(C)C)C)Cl)F
Canonical_SMILES	C=CC(=O)N1CC(C1)(F)Cn1c(=O)c(=O)n(c2c1cc(Cl)c(n2)c1ccccc1F)c1c(C)ccnc1C(C)C
InChI	1/C29H26ClF2N5O3/c1-5-22(38)35-13-29(32,14-35)15-36-21-12-19(30)24(18-8-6-7-9-20(18)31)34-26(21)37(28(40)27(36)39)25-17(4)10-11-33-23(25)16(2)3/h5-12,16H,1,13-15H2,2-4H3
InChI_3D	1S/C29H26ClF2N5O3/c1-5-22(38)35-13-29(32,14-35)15-36-21-12-19(30)24(18-8-6-7-9-20(18)31)34-26(21)37(28(40)27(36)39)25-17(4)10-11-33-23(25)16(2)3/h5-12,16H,1,13-15H2,2-4H3
AuxInfo	1/0/N:19,26,27,25,20,1,2,3,4,5,7,6,22,23,28,29,9,8,13,12,10,21,15,14,11,16,18,17,24,40,38,39,30,31,34,33,32,37,36,35/E:(2,3)(13,14)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;s5;d6;d9;d4s8;s6;s8d13;s11;s10;;s17;;d19;s20;;;s22s23;s9;;;s24;s15s26s27;s7d15;s14d16;s11s16s17;s10s18s28;s21s22s23;d17;d18;d21;s12;s24;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;/rC:-2.3752,-2.3836,0;-3.2449,-1.8899,0;-1.5099,-1.8823,0;-3.2493,-.8847,0;1.7337,-3.7501,0;.8679,1.5135,0;2.6035,-4.2541,0;-1.5143,-.8772,0;1.7382,-2.7501,0;1.7358,1.0057,0;2.6036,-2.2489,0;-2.384,-.3732,0;0,1.0057,0;;3.4733,-2.7529,0;1.7371,0,0;3.4748,.0022,0;3.4735,1.0079,0;4.7401,7.6482,0;4.0349,6.9392,0;4.2963,5.974,0;2.5912,5.2623,0;3.5938,4.2651,0;2.5939,4.2624,0;.873,-2.2487,0;4.8399,-3.117,0;3.8375,-1.3863,0;2.5985,2.5124,0;4.3387,-2.2517,0;3.4777,-3.758,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;3.5911,5.265,0;4.3408,-.4979,0;4.3394,1.5081,0;5.2629,5.7177,0;-2.3884,.6267,0;1.5939,4.2597,0;-.8675,1.5032,0;-2.373,-2.8836,0;-3.6764,-2.1424,0;-1.0762,-2.1311,0;-3.6841,-.6379,0;1.3,-3.9988,0;.8679,2.0135,0;2.6012,-4.7541,0;4.6094,8.1308,0;5.2234,7.5201,0;3.5516,7.0673,0;2.0912,5.261,0;2.5898,5.7623,0;4.0938,4.2664,0;3.5951,3.7651,0;.6223,-2.6813,0;1.1236,-1.8161,0;.4403,-1.998,0;4.4072,-3.3676,0;5.2725,-2.8664,0;5.0905,-3.5497,0;4.2701,-1.1357,0;3.5869,-.9537,0;3.4048,-1.6369,0;2.0985,2.5111,0;3.0985,2.5137,0;4.7713,-2.0011,0;
Duplicates	CHEMBL5185658
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185658.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185658.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185658.sdf