CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194814 (2537452)

Formula C₁₆H₁₁Cl₂FN₄O₂

MW 381.19

InChIKey KMQNIZLNBHWXIA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

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 3.13

logP 3.7504

PSA 79.78

MR 91.9064

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.62546

PM7_Total_Energy_ev -4447.45994

PM7_Electronic_Energy_ev -30483.94472

PM7_Dipole_Debye 6.20766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 356.92

PM7_COSMO_Volue_cubic_ang 391.76

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -4.925

PM7_Electronigativity_ev 4.925

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 3.1476284713210485

OPENEYE_Name 4-(3,6-dichloro-2-fluoro-benzoyl)-~{N}-(1-methylimidazol-4-yl)-1~{H}-pyrrole-2-carboxamide

SMILES c1cc(c(c(c1Cl)C(=O)c2cc([nH]c2)C(=O)Nc3cn(cn3)C)F)Cl

Canonical_SMILES Cn1cnc(c1)NC(=O)c1[nH]cc(c1)C(=O)c1c(Cl)ccc(c1F)Cl

InChI 1/C16H11Cl2FN4O2/c1-23-6-12(21-7-23)22-16(25)11-4-8(5-20-11)15(24)13-9(17)2-3-10(18)14(13)19/h2-7,20H,1H3,(H,22,25)/f/h22H

InChI_3D 1S/C16H11Cl2FN4O2/c1-23-6-12(21-7-23)22-16(25)11-4-8(5-20-11)15(24)13-9(17)2-3-10(18)14(13)19/h2-7,20H,1H3,(H,22,25)

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,10,11,12,13,8,9,14,15,24,25,23,18,17,20,19,21,22/F:m/rA:36nCCCCCCCCCCCCCCCCNNNNOOFClClHHHHHHHHHHH/rB:d1;;;;;s3d4;;s8;s1d8;s2d9;d3;d5;s7s8;s12;;d6s13;s4s12;s5s6s16;s13s15;d14;d15;s9;s10;s11;s1;s2;s3;s4;s5;s6;s16;s16;s16;s18;s20;/rC:4.4265,-.2935,0;5.0175,-1.1066,0;;1.3133,.9518,0;-2.7279,3.4977,0;-4.039,2.5469,0;1.0015,0,0;3.0231,-1.3137,0;3.6141,-2.1268,0;3.4322,-.4012,0;4.6143,-2.0274,0;-.3065,.9518,0;-2.4172,2.5471,0;2.0284,-1.417,0;-1.2577,1.2604,0;-4.3139,4.3125,0;-3.2279,1.9592,0;.5008,1.5426,0;-3.7281,3.502,0;-1.466,2.2385,0;1.6206,-2.3301,0;-2.0006,.591,0;3.2049,-3.0392,0;2.8443,.4077,0;5.2023,-2.8362,0;4.6291,.1636,0;5.5146,-1.0528,0;-.2944,-.4041,0;1.789,1.1056,0;-2.4334,3.9018,0;-4.5145,2.3922,0;-3.9087,4.6054,0;-4.7191,4.0195,0;-4.6068,4.7177,0;.5,2.0426,0;-1.0946,2.5732,0;

Duplicates CHEMBL5194814

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194814.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194814.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194814.sdf

Formula	C₁₆H₁₁Cl₂FN₄O₂
MW	381.19
InChIKey	KMQNIZLNBHWXIA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
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	3.13
logP	3.7504
PSA	79.78
MR	91.9064
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.62546
PM7_Total_Energy_ev	-4447.45994
PM7_Electronic_Energy_ev	-30483.94472
PM7_Dipole_Debye	6.20766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	356.92
PM7_COSMO_Volue_cubic_ang	391.76
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-4.925
PM7_Electronigativity_ev	4.925
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	3.1476284713210485
OPENEYE_Name	4-(3,6-dichloro-2-fluoro-benzoyl)-~{N}-(1-methylimidazol-4-yl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(c(c(c1Cl)C(=O)c2cc([nH]c2)C(=O)Nc3cn(cn3)C)F)Cl
Canonical_SMILES	Cn1cnc(c1)NC(=O)c1[nH]cc(c1)C(=O)c1c(Cl)ccc(c1F)Cl
InChI	1/C16H11Cl2FN4O2/c1-23-6-12(21-7-23)22-16(25)11-4-8(5-20-11)15(24)13-9(17)2-3-10(18)14(13)19/h2-7,20H,1H3,(H,22,25)/f/h22H
InChI_3D	1S/C16H11Cl2FN4O2/c1-23-6-12(21-7-23)22-16(25)11-4-8(5-20-11)15(24)13-9(17)2-3-10(18)14(13)19/h2-7,20H,1H3,(H,22,25)
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,10,11,12,13,8,9,14,15,24,25,23,18,17,20,19,21,22/F:m/rA:36nCCCCCCCCCCCCCCCCNNNNOOFClClHHHHHHHHHHH/rB:d1;;;;;s3d4;;s8;s1d8;s2d9;d3;d5;s7s8;s12;;d6s13;s4s12;s5s6s16;s13s15;d14;d15;s9;s10;s11;s1;s2;s3;s4;s5;s6;s16;s16;s16;s18;s20;/rC:4.4265,-.2935,0;5.0175,-1.1066,0;;1.3133,.9518,0;-2.7279,3.4977,0;-4.039,2.5469,0;1.0015,0,0;3.0231,-1.3137,0;3.6141,-2.1268,0;3.4322,-.4012,0;4.6143,-2.0274,0;-.3065,.9518,0;-2.4172,2.5471,0;2.0284,-1.417,0;-1.2577,1.2604,0;-4.3139,4.3125,0;-3.2279,1.9592,0;.5008,1.5426,0;-3.7281,3.502,0;-1.466,2.2385,0;1.6206,-2.3301,0;-2.0006,.591,0;3.2049,-3.0392,0;2.8443,.4077,0;5.2023,-2.8362,0;4.6291,.1636,0;5.5146,-1.0528,0;-.2944,-.4041,0;1.789,1.1056,0;-2.4334,3.9018,0;-4.5145,2.3922,0;-3.9087,4.6054,0;-4.7191,4.0195,0;-4.6068,4.7177,0;.5,2.0426,0;-1.0946,2.5732,0;
Duplicates	CHEMBL5194814
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194814.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194814.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194814.sdf