CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186744 (2528619)

Formula C₂₉H₂₇ClF₂N₆O₃

MW 581.02

InChIKey IMDPDJAWHWVZIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.79

logP 4.6715

PSA 116.11

MR 158.365

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.68877

PM7_Total_Energy_ev -7126.18936

PM7_Electronic_Energy_ev -71500.48963

PM7_Dipole_Debye 8.13216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -1.322

PM7_COSMO_Area_square_ang 504.43

PM7_COSMO_Volue_cubic_ang 649.65

PM7_Electron_Affinity_ev 1.322

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -5.124

PM7_Electronigativity_ev 5.124

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 3.452837453971594

OPENEYE_Name 6-(2-amino-6-fluoro-phenyl)-7-chloro-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)F)c2c(cc3c(n2)n(c(=O)c(=O)n3CC4(CN(C4)C(=O)C=C)F)c5c(ccnc5C(C)C)C)Cl)N

Canonical_SMILES C=CC(=O)N1CC(C1)(F)Cn1c(=O)c(=O)n(c2c1cc(Cl)c(n2)c1c(N)cccc1F)c1c(C)ccnc1C(C)C

InChI 1/C29H27ClF2N6O3/c1-5-21(39)36-12-29(32,13-36)14-37-20-11-17(30)24(22-18(31)7-6-8-19(22)33)35-26(20)38(28(41)27(37)40)25-16(4)9-10-34-23(25)15(2)3/h5-11,15H,1,12-14,33H2,2-4H3

InChI_3D 1S/C29H27ClF2N6O3/c1-5-21(39)36-12-29(32,13-36)14-37-20-11-17(30)24(22-18(31)7-6-8-19(22)33)35-26(20)38(28(41)27(37)40)25-16(4)9-10-34-23(25)15(2)3/h5-11,15H,1,12-14,33H2,2-4H3

AuxInfo 1/0/N:19,26,27,25,20,1,3,2,4,6,5,22,23,28,29,8,13,12,11,9,21,7,15,14,10,16,18,17,24,41,39,40,35,30,31,34,33,32,38,37,36/E:(2,3)(12,13)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;s4;d5;d8;s2d7;d3s7;s5;s7d13;s10;s9;;s17;;d19;s20;;;s22s23;s8;;;s24;s15s26s27;s6d15;s14d16;s10s16s17;s9s18s28;s21s22s23;s11;d17;d18;d21;s12;s24;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;s35;s35;/rC:-3.2539,-1.8744,0;-3.2494,-.8744,0;-2.3841,-2.3784,0;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;-2.3841,-.3732,0;-1.5099,-1.8823,0;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;-2.384,.6268,0;4.3408,-.4979,0;4.3394,1.5081,0;5.2629,5.7177,0;-.6446,-2.3836,0;1.5939,4.2597,0;-.8675,1.5032,0;-3.6876,-2.1232,0;-3.6821,-.6238,0;-2.3863,-2.8784,0;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;-1.9509,.8767,0;-2.817,.8768,0;

Duplicates CHEMBL5186744

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186744.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186744.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186744.sdf

Formula	C₂₉H₂₇ClF₂N₆O₃
MW	581.02
InChIKey	IMDPDJAWHWVZIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.79
logP	4.6715
PSA	116.11
MR	158.365
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.68877
PM7_Total_Energy_ev	-7126.18936
PM7_Electronic_Energy_ev	-71500.48963
PM7_Dipole_Debye	8.13216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-1.322
PM7_COSMO_Area_square_ang	504.43
PM7_COSMO_Volue_cubic_ang	649.65
PM7_Electron_Affinity_ev	1.322
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-5.124
PM7_Electronigativity_ev	5.124
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	3.452837453971594
OPENEYE_Name	6-(2-amino-6-fluoro-phenyl)-7-chloro-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)F)c2c(cc3c(n2)n(c(=O)c(=O)n3CC4(CN(C4)C(=O)C=C)F)c5c(ccnc5C(C)C)C)Cl)N
Canonical_SMILES	C=CC(=O)N1CC(C1)(F)Cn1c(=O)c(=O)n(c2c1cc(Cl)c(n2)c1c(N)cccc1F)c1c(C)ccnc1C(C)C
InChI	1/C29H27ClF2N6O3/c1-5-21(39)36-12-29(32,13-36)14-37-20-11-17(30)24(22-18(31)7-6-8-19(22)33)35-26(20)38(28(41)27(37)40)25-16(4)9-10-34-23(25)15(2)3/h5-11,15H,1,12-14,33H2,2-4H3
InChI_3D	1S/C29H27ClF2N6O3/c1-5-21(39)36-12-29(32,13-36)14-37-20-11-17(30)24(22-18(31)7-6-8-19(22)33)35-26(20)38(28(41)27(37)40)25-16(4)9-10-34-23(25)15(2)3/h5-11,15H,1,12-14,33H2,2-4H3
AuxInfo	1/0/N:19,26,27,25,20,1,3,2,4,6,5,22,23,28,29,8,13,12,11,9,21,7,15,14,10,16,18,17,24,41,39,40,35,30,31,34,33,32,38,37,36/E:(2,3)(12,13)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;s4;d5;d8;s2d7;d3s7;s5;s7d13;s10;s9;;s17;;d19;s20;;;s22s23;s8;;;s24;s15s26s27;s6d15;s14d16;s10s16s17;s9s18s28;s21s22s23;s11;d17;d18;d21;s12;s24;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;s35;s35;/rC:-3.2539,-1.8744,0;-3.2494,-.8744,0;-2.3841,-2.3784,0;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;-2.3841,-.3732,0;-1.5099,-1.8823,0;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;-2.384,.6268,0;4.3408,-.4979,0;4.3394,1.5081,0;5.2629,5.7177,0;-.6446,-2.3836,0;1.5939,4.2597,0;-.8675,1.5032,0;-3.6876,-2.1232,0;-3.6821,-.6238,0;-2.3863,-2.8784,0;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;-1.9509,.8767,0;-2.817,.8768,0;
Duplicates	CHEMBL5186744
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186744.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186744.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186744.sdf