CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185842_t1 (2527646)

Formula C₁₇H₁₃ClF₂N₄O₂

MW 378.77

InChIKey ZIHVZUJKJMKXIT-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.2241

PSA 79.9

MR 93.9834

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.04838

PM7_Total_Energy_ev -4795.82094

PM7_Electronic_Energy_ev -34392.5234

PM7_Dipole_Debye 4.92422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 346.83

PM7_COSMO_Volue_cubic_ang 391.23

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -5.269

PM7_Electronigativity_ev 5.269

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 3.2080380171019183

OPENEYE_Name (3~{R},4~{R})-3-(6-chloro-1~{H}-imidazo[4,5-b]pyridin-2-yl)-4-(2,6-difluoro-4-methoxy-phenyl)pyrrolidin-2-one

SMILES c1c2c(ncc1Cl)nc([nH]2)C3C(=O)NCC3c4c(cc(cc4F)OC)F

Canonical_SMILES COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1c1nc2c([nH]1)cc(cn2)Cl

InChI 1/C17H13ClF2N4O2/c1-26-8-3-10(19)13(11(20)4-8)9-6-22-17(25)14(9)16-23-12-2-7(18)5-21-15(12)24-16/h2-5,9,14H,6H2,1H3,(H,22,25)(H,21,23,24)/f/h22-23H

InChI_3D 1S/C17H13ClF2N4O2/c1-26-8-3-10(19)13(11(20)4-8)9-6-22-17(25)14(9)16-23-12-2-7(18)5-21-15(12)24-16/h2-5,9,14H,6H2,1H3,(H,22,25)(H,21,23,24)/t9-,14+/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,14,10,7,15,8,9,6,5,16,11,12,13,26,24,25,18,21,19,20,22,23/E:(3,4)(10,11)(19,20)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCNNNNOOFFClHHHHHHHHHHHHH/rB:;;;;d1;d2s3;s2d5;d3s5;s1d4;s6;;;;s5s14;s12s13s15;;s4d11;s6s12;s11d12;s13s14;d13;s7s17;s8;s9;s10;s1;s2;s3;s4;s14;s14;s15;s16;s17;s17;s17;s19;s21;/rC:.868,1.5137,0;4.7548,-3.8542,0;3.1034,-3.3217,0;;4.3901,-2.1578,0;1.736,1.0058,0;3.7777,-4.0671,0;5.0644,-2.9033,0;3.4062,-2.3632,0;0,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;6.0142,.7085,0;5.8464,-.9025,0;4.932,-.4938,0;5.0358,.5023,0;2.4949,-5.2309,0;.868,-.4979,0;2.6938,1.3168,0;2.6938,-.3126,0;6.5182,-.1556,0;6.4197,1.6226,0;3.4723,-5.0193,0;6.0424,-2.6946,0;2.7354,-1.6216,0;-.8675,1.5033,0;.868,2.0137,0;5.0902,-4.225,0;2.6149,-3.4282,0;-.4327,-.2506,0;6.2509,-1.1965,0;5.5961,-1.3354,0;4.443,-.3899,0;4.9839,.9996,0;2.3891,-4.7422,0;2.6007,-5.7196,0;2.0062,-5.3367,0;2.8483,1.7923,0;7.0156,-.2067,0;

Duplicates CHEMBL5185842_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185842_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185842_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185842_t1.sdf

Formula	C₁₇H₁₃ClF₂N₄O₂
MW	378.77
InChIKey	ZIHVZUJKJMKXIT-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.2241
PSA	79.9
MR	93.9834
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.04838
PM7_Total_Energy_ev	-4795.82094
PM7_Electronic_Energy_ev	-34392.5234
PM7_Dipole_Debye	4.92422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	346.83
PM7_COSMO_Volue_cubic_ang	391.23
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-5.269
PM7_Electronigativity_ev	5.269
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	3.2080380171019183
OPENEYE_Name	(3~{R},4~{R})-3-(6-chloro-1~{H}-imidazo[4,5-b]pyridin-2-yl)-4-(2,6-difluoro-4-methoxy-phenyl)pyrrolidin-2-one
SMILES	c1c2c(ncc1Cl)nc([nH]2)C3C(=O)NCC3c4c(cc(cc4F)OC)F
Canonical_SMILES	COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1c1nc2c([nH]1)cc(cn2)Cl
InChI	1/C17H13ClF2N4O2/c1-26-8-3-10(19)13(11(20)4-8)9-6-22-17(25)14(9)16-23-12-2-7(18)5-21-15(12)24-16/h2-5,9,14H,6H2,1H3,(H,22,25)(H,21,23,24)/f/h22-23H
InChI_3D	1S/C17H13ClF2N4O2/c1-26-8-3-10(19)13(11(20)4-8)9-6-22-17(25)14(9)16-23-12-2-7(18)5-21-15(12)24-16/h2-5,9,14H,6H2,1H3,(H,22,25)(H,21,23,24)/t9-,14+/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,14,10,7,15,8,9,6,5,16,11,12,13,26,24,25,18,21,19,20,22,23/E:(3,4)(10,11)(19,20)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCNNNNOOFFClHHHHHHHHHHHHH/rB:;;;;d1;d2s3;s2d5;d3s5;s1d4;s6;;;;s5s14;s12s13s15;;s4d11;s6s12;s11d12;s13s14;d13;s7s17;s8;s9;s10;s1;s2;s3;s4;s14;s14;s15;s16;s17;s17;s17;s19;s21;/rC:.868,1.5137,0;4.7548,-3.8542,0;3.1034,-3.3217,0;;4.3901,-2.1578,0;1.736,1.0058,0;3.7777,-4.0671,0;5.0644,-2.9033,0;3.4062,-2.3632,0;0,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;6.0142,.7085,0;5.8464,-.9025,0;4.932,-.4938,0;5.0358,.5023,0;2.4949,-5.2309,0;.868,-.4979,0;2.6938,1.3168,0;2.6938,-.3126,0;6.5182,-.1556,0;6.4197,1.6226,0;3.4723,-5.0193,0;6.0424,-2.6946,0;2.7354,-1.6216,0;-.8675,1.5033,0;.868,2.0137,0;5.0902,-4.225,0;2.6149,-3.4282,0;-.4327,-.2506,0;6.2509,-1.1965,0;5.5961,-1.3354,0;4.443,-.3899,0;4.9839,.9996,0;2.3891,-4.7422,0;2.6007,-5.7196,0;2.0062,-5.3367,0;2.8483,1.7923,0;7.0156,-.2067,0;
Duplicates	CHEMBL5185842_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185842_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185842_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185842_t1.sdf