CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195055 (2537721)

Formula C₃₀H₂₆Cl₂FN₅O₅

MW 626.47

InChIKey XGOCTGCGXRJDQF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.43

logP 4.7511

PSA 108.55

MR 165.076

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.73925

PM7_Total_Energy_ev -7440.02283

PM7_Electronic_Energy_ev -76746.51569

PM7_Dipole_Debye 7.45316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 527.41

PM7_COSMO_Volue_cubic_ang 684.33

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -5.2255

PM7_Electronigativity_ev 5.2255

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 3.4630120798985415

OPENEYE_Name 7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-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(c2c1OCO2)c3c(cc4c(n3)n(c(=O)c(=O)n4CC5(CN(C5)C(=O)C=C)F)c6c(ccnc6C(C)C)C)Cl)Cl

Canonical_SMILES C=CC(=O)N1CC(C1)(F)Cn1c(=O)c(=O)n(c2c1cc(Cl)c(n2)c1c(Cl)ccc2c1OCO2)c1c(C)ccnc1C(C)C

InChI 1/C30H26Cl2FN5O5/c1-5-21(39)36-11-30(33,12-36)13-37-19-10-18(32)24(22-17(31)6-7-20-26(22)43-14-42-20)35-27(19)38(29(41)28(37)40)25-16(4)8-9-34-23(25)15(2)3/h5-10,15H,1,11-14H2,2-4H3

InChI_3D 1S/C30H26Cl2FN5O5/c1-5-21(39)36-11-30(33,12-36)13-37-19-10-18(32)24(22-17(31)6-7-20-26(22)43-14-42-20)35-27(19)38(29(41)28(37)40)25-16(4)8-9-34-23(25)15(2)3/h5-10,15H,1,11-14H2,2-4H3

AuxInfo 1/0/N:19,27,28,26,20,2,1,3,5,4,22,23,29,24,30,7,12,13,8,10,21,6,15,14,9,11,16,18,17,25,42,43,41,31,32,35,34,33,38,37,36,39,40/E:(2,3)(11,12)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3;d4;d7;s1;s6d10;s2d6;s4;s6d13;s9;s8;;s17;;d19;s20;;;;s22s23;s7;;;s25;s15s27s28;s5d15;s14d16;s9s16s17;s8s18s29;s21s22s23;d17;d18;d21;s10s24;s11s24;s25;s12;s13;s1;s2;s3;s4;s5;s19;s19;s20;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;/rC:-3.2555,-1.8844,0;-3.2505,-.8788,0;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;-2.3813,-2.3815,0;-1.5095,-1.8772,0;-2.3799,-.3751,0;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;-1.1693,-3.4708,0;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;-2.1708,-3.3663,0;-.7604,-2.5503,0;1.5939,4.2597,0;-2.3794,.6249,0;-.8675,1.5032,0;-3.6883,-2.1348,0;-3.683,-.6279,0;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;-1.2729,-3.9599,0;-.6936,-3.6249,0;.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 CHEMBL5195055

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195055.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195055.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195055.sdf

Formula	C₃₀H₂₆Cl₂FN₅O₅
MW	626.47
InChIKey	XGOCTGCGXRJDQF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.43
logP	4.7511
PSA	108.55
MR	165.076
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.73925
PM7_Total_Energy_ev	-7440.02283
PM7_Electronic_Energy_ev	-76746.51569
PM7_Dipole_Debye	7.45316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	527.41
PM7_COSMO_Volue_cubic_ang	684.33
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-5.2255
PM7_Electronigativity_ev	5.2255
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	3.4630120798985415
OPENEYE_Name	7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-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(c2c1OCO2)c3c(cc4c(n3)n(c(=O)c(=O)n4CC5(CN(C5)C(=O)C=C)F)c6c(ccnc6C(C)C)C)Cl)Cl
Canonical_SMILES	C=CC(=O)N1CC(C1)(F)Cn1c(=O)c(=O)n(c2c1cc(Cl)c(n2)c1c(Cl)ccc2c1OCO2)c1c(C)ccnc1C(C)C
InChI	1/C30H26Cl2FN5O5/c1-5-21(39)36-11-30(33,12-36)13-37-19-10-18(32)24(22-17(31)6-7-20-26(22)43-14-42-20)35-27(19)38(29(41)28(37)40)25-16(4)8-9-34-23(25)15(2)3/h5-10,15H,1,11-14H2,2-4H3
InChI_3D	1S/C30H26Cl2FN5O5/c1-5-21(39)36-11-30(33,12-36)13-37-19-10-18(32)24(22-17(31)6-7-20-26(22)43-14-42-20)35-27(19)38(29(41)28(37)40)25-16(4)8-9-34-23(25)15(2)3/h5-10,15H,1,11-14H2,2-4H3
AuxInfo	1/0/N:19,27,28,26,20,2,1,3,5,4,22,23,29,24,30,7,12,13,8,10,21,6,15,14,9,11,16,18,17,25,42,43,41,31,32,35,34,33,38,37,36,39,40/E:(2,3)(11,12)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3;d4;d7;s1;s6d10;s2d6;s4;s6d13;s9;s8;;s17;;d19;s20;;;;s22s23;s7;;;s25;s15s27s28;s5d15;s14d16;s9s16s17;s8s18s29;s21s22s23;d17;d18;d21;s10s24;s11s24;s25;s12;s13;s1;s2;s3;s4;s5;s19;s19;s20;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;/rC:-3.2555,-1.8844,0;-3.2505,-.8788,0;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;-2.3813,-2.3815,0;-1.5095,-1.8772,0;-2.3799,-.3751,0;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;-1.1693,-3.4708,0;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;-2.1708,-3.3663,0;-.7604,-2.5503,0;1.5939,4.2597,0;-2.3794,.6249,0;-.8675,1.5032,0;-3.6883,-2.1348,0;-3.683,-.6279,0;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;-1.2729,-3.9599,0;-.6936,-3.6249,0;.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	CHEMBL5195055
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195055.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195055.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195055.sdf