CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196173 (2538928)

Formula C₂₉H₂₅Cl₃FN₅O₃

MW 616.91

InChIKey ZDYGOJVDYLBRAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 41

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 2

XLogP3 0

XLogP 5.32

logP 5.6758

PSA 90.09

MR 164.023

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.23665

PM7_Total_Energy_ev -6980.94647

PM7_Electronic_Energy_ev -70101.52104

PM7_Dipole_Debye 6.4393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -1.427

PM7_COSMO_Area_square_ang 526.95

PM7_COSMO_Volue_cubic_ang 671.96

PM7_Electron_Affinity_ev 1.427

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -5.3595

PM7_Electronigativity_ev 5.3595

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 3.652160235219326

OPENEYE_Name 7-chloro-6-(2,3-dichlorophenyl)-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 c1cc(c(c(c1)Cl)Cl)c2c(cc3c(n2)n(c(=O)c(=O)n3CC4(CN(C4)C(=O)C=C)F)c5c(ccnc5C(C)C)C)Cl

Canonical_SMILES C=CC(=O)N1CC(C1)(F)Cn1c(=O)c(=O)n(c2c1cc(Cl)c(n2)c1cccc(c1Cl)Cl)c1c(C)ccnc1C(C)C

InChI 1/C29H25Cl3FN5O3/c1-5-21(39)36-12-29(33,13-36)14-37-20-11-19(31)24(17-7-6-8-18(30)22(17)32)35-26(20)38(28(41)27(37)40)25-16(4)9-10-34-23(25)15(2)3/h5-11,15H,1,12-14H2,2-4H3

InChI_3D 1S/C29H25Cl3FN5O3/c1-5-21(39)36-12-29(33,13-36)14-37-20-11-19(31)24(17-7-6-8-18(30)22(17)32)35-26(20)38(28(41)27(37)40)25-16(4)9-10-34-23(25)15(2)3/h5-11,15H,1,12-14H2,2-4H3

AuxInfo 1/0/N:19,26,27,25,20,1,2,3,4,6,5,22,23,28,29,8,7,11,12,9,21,13,15,14,10,16,18,17,24,39,40,41,38,30,31,34,33,32,37,36,35/E:(2,3)(12,13)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFClClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;s4;d5;d8;d3;s5;d7s11;s7d12;s10;s9;;s17;;d19;s20;;;s22s23;s8;;;s24;s15s26s27;s6d15;s14d16;s10s16s17;s9s18s28;s21s22s23;d17;d18;d21;s24;s11;s12;s13;s1;s2;s3;s4;s5;s6;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;-1.5099,-1.8823,0;-3.2449,-1.8899,0;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;-3.2493,-.8847,0;0,1.0057,0;-2.384,-.3732,0;;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;1.5939,4.2597,0;-4.1189,-.3911,0;-.8675,1.5032,0;-2.3884,.6267,0;-2.373,-2.8836,0;-1.0762,-2.1311,0;-3.6764,-2.1424,0;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 CHEMBL5196173

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196173.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196173.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196173.sdf

Formula	C₂₉H₂₅Cl₃FN₅O₃
MW	616.91
InChIKey	ZDYGOJVDYLBRAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	41
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	2
XLogP3	0
XLogP	5.32
logP	5.6758
PSA	90.09
MR	164.023
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.23665
PM7_Total_Energy_ev	-6980.94647
PM7_Electronic_Energy_ev	-70101.52104
PM7_Dipole_Debye	6.4393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-1.427
PM7_COSMO_Area_square_ang	526.95
PM7_COSMO_Volue_cubic_ang	671.96
PM7_Electron_Affinity_ev	1.427
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-5.3595
PM7_Electronigativity_ev	5.3595
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	3.652160235219326
OPENEYE_Name	7-chloro-6-(2,3-dichlorophenyl)-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	c1cc(c(c(c1)Cl)Cl)c2c(cc3c(n2)n(c(=O)c(=O)n3CC4(CN(C4)C(=O)C=C)F)c5c(ccnc5C(C)C)C)Cl
Canonical_SMILES	C=CC(=O)N1CC(C1)(F)Cn1c(=O)c(=O)n(c2c1cc(Cl)c(n2)c1cccc(c1Cl)Cl)c1c(C)ccnc1C(C)C
InChI	1/C29H25Cl3FN5O3/c1-5-21(39)36-12-29(33,13-36)14-37-20-11-19(31)24(17-7-6-8-18(30)22(17)32)35-26(20)38(28(41)27(37)40)25-16(4)9-10-34-23(25)15(2)3/h5-11,15H,1,12-14H2,2-4H3
InChI_3D	1S/C29H25Cl3FN5O3/c1-5-21(39)36-12-29(33,13-36)14-37-20-11-19(31)24(17-7-6-8-18(30)22(17)32)35-26(20)38(28(41)27(37)40)25-16(4)9-10-34-23(25)15(2)3/h5-11,15H,1,12-14H2,2-4H3
AuxInfo	1/0/N:19,26,27,25,20,1,2,3,4,6,5,22,23,28,29,8,7,11,12,9,21,13,15,14,10,16,18,17,24,39,40,41,38,30,31,34,33,32,37,36,35/E:(2,3)(12,13)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFClClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;s4;d5;d8;d3;s5;d7s11;s7d12;s10;s9;;s17;;d19;s20;;;s22s23;s8;;;s24;s15s26s27;s6d15;s14d16;s10s16s17;s9s18s28;s21s22s23;d17;d18;d21;s24;s11;s12;s13;s1;s2;s3;s4;s5;s6;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;-1.5099,-1.8823,0;-3.2449,-1.8899,0;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;-3.2493,-.8847,0;0,1.0057,0;-2.384,-.3732,0;;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;1.5939,4.2597,0;-4.1189,-.3911,0;-.8675,1.5032,0;-2.3884,.6267,0;-2.373,-2.8836,0;-1.0762,-2.1311,0;-3.6764,-2.1424,0;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	CHEMBL5196173
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196173.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196173.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196173.sdf