CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185842_t0 (2527645)

Formula C₁₇H₁₃ClF₂N₄O₂

MW 378.77

InChIKey ZIHVZUJKJMKXIT-VVKINWOJNA-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 -82.84967

PM7_Total_Energy_ev -4795.98658

PM7_Electronic_Energy_ev -34437.28293

PM7_Dipole_Debye 6.40153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.636

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 345.81

PM7_COSMO_Volue_cubic_ang 390.17

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 9.636

PM7_Energy_Gap_ev 8.705

PM7_Global_Hardness_ev 4.3525

PM7_Global_Softness_ev 0.22975301550832855

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -1.088125

PM7_Electrophilicity_ev 3.2068204767375073

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

SMILES c1c2c(ncc1Cl)[nH]c(n2)C3C(=O)NCC3c4c(cc(cc4F)OC)F

Canonical_SMILES COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1c1nc2c([nH]1)ncc(c2)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/h22,24H

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;s6d12;s11s12;s13s14;d13;s7s17;s8;s9;s10;s1;s2;s3;s4;s14;s14;s15;s16;s17;s17;s17;s20;s21;/rC:.868,1.5137,0;4.7543,4.8587,0;3.103,4.326,0;;4.3898,3.1623,0;1.736,1.0058,0;3.7772,5.0716,0;5.0641,3.9079,0;3.4059,3.3676,0;0,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;6.0143,.2962,0;5.8463,1.9072,0;4.9319,1.4984,0;5.0358,.5023,0;4.1434,6.7645,0;.868,-.4979,0;2.6938,1.3168,0;2.6938,-.3126,0;6.5181,1.1604,0;6.4199,-.6179,0;3.4716,6.0238,0;6.0421,3.6993,0;2.7351,2.6259,0;-.8675,1.5033,0;.868,2.0137,0;5.0897,5.2296,0;2.6144,4.4325,0;-.4327,-.2506,0;6.2507,2.2012,0;5.5959,2.34,0;4.4429,1.3945,0;4.984,.005,0;3.7731,7.1004,0;4.5138,6.4286,0;4.4793,7.1349,0;2.8483,-.7881,0;7.0155,1.2115,0;

Duplicates CHEMBL5185842_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185842_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185842_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185842_t0.sdf

Formula	C₁₇H₁₃ClF₂N₄O₂
MW	378.77
InChIKey	ZIHVZUJKJMKXIT-VVKINWOJNA-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	-82.84967
PM7_Total_Energy_ev	-4795.98658
PM7_Electronic_Energy_ev	-34437.28293
PM7_Dipole_Debye	6.40153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.636
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	345.81
PM7_COSMO_Volue_cubic_ang	390.17
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	9.636
PM7_Energy_Gap_ev	8.705
PM7_Global_Hardness_ev	4.3525
PM7_Global_Softness_ev	0.22975301550832855
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-1.088125
PM7_Electrophilicity_ev	3.2068204767375073
OPENEYE_Name	(3~{R},4~{R})-3-(6-chloro-3~{H}-imidazo[4,5-b]pyridin-2-yl)-4-(2,6-difluoro-4-methoxy-phenyl)pyrrolidin-2-one
SMILES	c1c2c(ncc1Cl)[nH]c(n2)C3C(=O)NCC3c4c(cc(cc4F)OC)F
Canonical_SMILES	COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1c1nc2c([nH]1)ncc(c2)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/h22,24H
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;s6d12;s11s12;s13s14;d13;s7s17;s8;s9;s10;s1;s2;s3;s4;s14;s14;s15;s16;s17;s17;s17;s20;s21;/rC:.868,1.5137,0;4.7543,4.8587,0;3.103,4.326,0;;4.3898,3.1623,0;1.736,1.0058,0;3.7772,5.0716,0;5.0641,3.9079,0;3.4059,3.3676,0;0,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;6.0143,.2962,0;5.8463,1.9072,0;4.9319,1.4984,0;5.0358,.5023,0;4.1434,6.7645,0;.868,-.4979,0;2.6938,1.3168,0;2.6938,-.3126,0;6.5181,1.1604,0;6.4199,-.6179,0;3.4716,6.0238,0;6.0421,3.6993,0;2.7351,2.6259,0;-.8675,1.5033,0;.868,2.0137,0;5.0897,5.2296,0;2.6144,4.4325,0;-.4327,-.2506,0;6.2507,2.2012,0;5.5959,2.34,0;4.4429,1.3945,0;4.984,.005,0;3.7731,7.1004,0;4.5138,6.4286,0;4.4793,7.1349,0;2.8483,-.7881,0;7.0155,1.2115,0;
Duplicates	CHEMBL5185842_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185842_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185842_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185842_t0.sdf