CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192101 (2534467)

Formula C₁₇H₁₂ClFN₄O₂

MW 358.76

InChIKey YJPFXVJKTZCTPH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.4619

PSA 87.74

MR 90.4054

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.04871

PM7_Total_Energy_ev -4317.20129

PM7_Electronic_Energy_ev -29597.50458

PM7_Dipole_Debye 2.80619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.617

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 349.11

PM7_COSMO_Volue_cubic_ang 380.91

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 9.617

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -5.2805

PM7_Electronigativity_ev 5.2805

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 3.2149982993197277

OPENEYE_Name 4-(2-chloro-6-fluoro-benzoyl)-~{N}-(2-methylpyrimidin-5-yl)-1~{H}-pyrrole-2-carboxamide

SMILES c1cc(c(c(c1)Cl)C(=O)c2cc([nH]c2)C(=O)Nc3cnc(nc3)C)F

Canonical_SMILES Cc1ncc(cn1)NC(=O)c1[nH]cc(c1)C(=O)c1c(F)cccc1Cl

InChI 1/C17H12ClFN4O2/c1-9-20-7-11(8-21-9)23-17(25)14-5-10(6-22-14)16(24)15-12(18)3-2-4-13(15)19/h2-8,22H,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C17H12ClFN4O2/c1-9-20-7-11(8-21-9)23-17(25)14-5-10(6-22-14)16(24)15-12(18)3-2-4-13(15)19/h2-8,22H,1H3,(H,23,25)

AuxInfo 1/1/N:17,1,3,2,4,7,5,6,14,8,10,12,11,13,9,15,16,25,24,18,19,20,21,22,23/E:(7,8)(20,21)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNOOFClHHHHHHHHHHHH/rB:d1;s1;;;;;s4d7;;d5s6;s2d9;d3s9;d4;;s8s9;s13;s14;s5d14;d6s14;s7s13;s10s16;d15;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s20;s21;/rC:-6.8116,-4.5918,0;-5.8165,-4.6907,0;-7.2229,-3.6746,0;-2.6421,-1.5942,0;0,1.0051,0;.8674,-.4976,0;-2.812,-3.2072,0;-3.3115,-2.3391,0;-5.6399,-2.9646,0;;-5.2285,-3.8818,0;-6.6391,-2.8564,0;-1.7293,-2.0024,0;1.7348,1.0051,0;-5.0519,-2.1558,0;-.864,-1.5012,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;-1.8295,-2.9978,0;-.8653,-.5012,0;-5.4584,-1.2421,0;.0028,-2,0;-4.2339,-3.9851,0;-7.0484,-1.9439,0;-7.1038,-4.9975,0;-5.6119,-5.147,0;-7.7205,-3.6252,0;-2.7459,-1.1051,0;-.4337,1.2538,0;.8674,-.9976,0;-3.0155,-3.6639,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-1.457,-3.3314,0;-1.2987,-.2518,0;

Duplicates CHEMBL5192101

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192101.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192101.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192101.sdf

Formula	C₁₇H₁₂ClFN₄O₂
MW	358.76
InChIKey	YJPFXVJKTZCTPH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.4619
PSA	87.74
MR	90.4054
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.04871
PM7_Total_Energy_ev	-4317.20129
PM7_Electronic_Energy_ev	-29597.50458
PM7_Dipole_Debye	2.80619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.617
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	349.11
PM7_COSMO_Volue_cubic_ang	380.91
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	9.617
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-5.2805
PM7_Electronigativity_ev	5.2805
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	3.2149982993197277
OPENEYE_Name	4-(2-chloro-6-fluoro-benzoyl)-~{N}-(2-methylpyrimidin-5-yl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(c(c(c1)Cl)C(=O)c2cc([nH]c2)C(=O)Nc3cnc(nc3)C)F
Canonical_SMILES	Cc1ncc(cn1)NC(=O)c1[nH]cc(c1)C(=O)c1c(F)cccc1Cl
InChI	1/C17H12ClFN4O2/c1-9-20-7-11(8-21-9)23-17(25)14-5-10(6-22-14)16(24)15-12(18)3-2-4-13(15)19/h2-8,22H,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C17H12ClFN4O2/c1-9-20-7-11(8-21-9)23-17(25)14-5-10(6-22-14)16(24)15-12(18)3-2-4-13(15)19/h2-8,22H,1H3,(H,23,25)
AuxInfo	1/1/N:17,1,3,2,4,7,5,6,14,8,10,12,11,13,9,15,16,25,24,18,19,20,21,22,23/E:(7,8)(20,21)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNOOFClHHHHHHHHHHHH/rB:d1;s1;;;;;s4d7;;d5s6;s2d9;d3s9;d4;;s8s9;s13;s14;s5d14;d6s14;s7s13;s10s16;d15;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s20;s21;/rC:-6.8116,-4.5918,0;-5.8165,-4.6907,0;-7.2229,-3.6746,0;-2.6421,-1.5942,0;0,1.0051,0;.8674,-.4976,0;-2.812,-3.2072,0;-3.3115,-2.3391,0;-5.6399,-2.9646,0;;-5.2285,-3.8818,0;-6.6391,-2.8564,0;-1.7293,-2.0024,0;1.7348,1.0051,0;-5.0519,-2.1558,0;-.864,-1.5012,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;-1.8295,-2.9978,0;-.8653,-.5012,0;-5.4584,-1.2421,0;.0028,-2,0;-4.2339,-3.9851,0;-7.0484,-1.9439,0;-7.1038,-4.9975,0;-5.6119,-5.147,0;-7.7205,-3.6252,0;-2.7459,-1.1051,0;-.4337,1.2538,0;.8674,-.9976,0;-3.0155,-3.6639,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-1.457,-3.3314,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5192101
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192101.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192101.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192101.sdf