CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197199_p0 (2540054)

Formula C₂₂H₂₁Cl₂FN₆O₂

MW 491.35

InChIKey TVSIVXGRLCYWOW-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.4301

PSA 94.22

MR 130.958

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.81873

PM7_Total_Energy_ev -5691.39463

PM7_Electronic_Energy_ev -45733.90675

PM7_Dipole_Debye 2.34843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 473.27

PM7_COSMO_Volue_cubic_ang 543.54

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 7.411

PM7_Global_Hardness_ev 3.7055

PM7_Global_Softness_ev 0.26986911347996223

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -0.926375

PM7_Electrophilicity_ev 3.3336756510592362

OPENEYE_Name 4-(3,6-dichloro-2-fluoro-benzoyl)-~{N}-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1~{H}-pyrrole-2-carboxamide

SMILES c1cc(c(c(c1Cl)C(=O)c2cc([nH]c2)C(=O)Nc3cnc(nc3)CN4CCN(CC4)C)F)Cl

Canonical_SMILES CN1CCN(CC1)Cc1ncc(cn1)NC(=O)c1[nH]cc(c1)C(=O)c1c(Cl)ccc(c1F)Cl

InChI 1/C22H21Cl2FN6O2/c1-30-4-6-31(7-5-30)12-18-27-10-14(11-28-18)29-22(33)17-8-13(9-26-17)21(32)19-15(23)2-3-16(24)20(19)25/h2-3,8-11,26H,4-7,12H2,1H3,(H,29,33)/f/h29H

InChI_3D 1S/C22H21Cl2FN6O2/c1-30-4-6-31(7-5-30)12-18-27-10-14(11-28-18)29-22(33)17-8-13(9-26-17)21(32)19-15(23)2-3-16(24)20(19)25/h2-3,8-11,26H,4-7,12H2,1H3,(H,29,33)

AuxInfo 1/1/N:21,1,2,17,18,19,20,3,6,4,5,22,7,9,11,12,13,14,8,10,15,16,32,33,31,25,23,24,28,26,27,29,30/E:(4,5)(6,7)(10,11)(27,28)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3d6;;d4s5;s8;s1d8;s2d10;d3;;s7s8;s13;;;s17;s18;;s14;s4d14;d5s14;s6s13;s17s18s21;s19s20s22;s9s16;d15;d16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s25;s28;/rC:-5.8191,-4.6903,0;-6.8189,-4.5865,0;-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;;-6.6397,-2.8608,0;-5.2346,-3.8789,0;-7.2343,-3.6712,0;-1.7293,-2.0024,0;1.7348,1.0051,0;-5.0519,-2.1558,0;-.864,-1.5012,0;5.2134,2.0002,0;4.3503,3.505,0;4.3415,1.5001,0;3.4784,3.005,0;6.081,3.4977,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;-1.8295,-2.9978,0;5.2135,3.0002,0;3.4697,2.0001,0;-.8653,-.5012,0;-5.4584,-1.2421,0;.0028,-2,0;-7.0448,-1.9465,0;-4.24,-3.9822,0;-8.2289,-3.5679,0;-5.6145,-5.1466,0;-7.1111,-4.9922,0;-2.7459,-1.1051,0;-.4337,1.2538,0;.8674,-.9976,0;-3.0155,-3.6639,0;5.7059,2.0865,0;5.3835,1.53,0;4.0304,3.8893,0;4.6735,3.8865,0;4.6625,1.1168,0;4.0205,1.1168,0;2.9855,2.9215,0;3.3097,3.4757,0;5.8322,3.9314,0;6.3297,3.0639,0;6.5147,3.7464,0;2.3535,1.9363,0;2.851,1.0689,0;-1.457,-3.3314,0;-1.2987,-.2518,0;

Duplicates CHEMBL5197199_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197199_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197199_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197199_p0.sdf

Formula	C₂₂H₂₁Cl₂FN₆O₂
MW	491.35
InChIKey	TVSIVXGRLCYWOW-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.4301
PSA	94.22
MR	130.958
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.81873
PM7_Total_Energy_ev	-5691.39463
PM7_Electronic_Energy_ev	-45733.90675
PM7_Dipole_Debye	2.34843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	473.27
PM7_COSMO_Volue_cubic_ang	543.54
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	7.411
PM7_Global_Hardness_ev	3.7055
PM7_Global_Softness_ev	0.26986911347996223
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-0.926375
PM7_Electrophilicity_ev	3.3336756510592362
OPENEYE_Name	4-(3,6-dichloro-2-fluoro-benzoyl)-~{N}-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(c(c(c1Cl)C(=O)c2cc([nH]c2)C(=O)Nc3cnc(nc3)CN4CCN(CC4)C)F)Cl
Canonical_SMILES	CN1CCN(CC1)Cc1ncc(cn1)NC(=O)c1[nH]cc(c1)C(=O)c1c(Cl)ccc(c1F)Cl
InChI	1/C22H21Cl2FN6O2/c1-30-4-6-31(7-5-30)12-18-27-10-14(11-28-18)29-22(33)17-8-13(9-26-17)21(32)19-15(23)2-3-16(24)20(19)25/h2-3,8-11,26H,4-7,12H2,1H3,(H,29,33)/f/h29H
InChI_3D	1S/C22H21Cl2FN6O2/c1-30-4-6-31(7-5-30)12-18-27-10-14(11-28-18)29-22(33)17-8-13(9-26-17)21(32)19-15(23)2-3-16(24)20(19)25/h2-3,8-11,26H,4-7,12H2,1H3,(H,29,33)
AuxInfo	1/1/N:21,1,2,17,18,19,20,3,6,4,5,22,7,9,11,12,13,14,8,10,15,16,32,33,31,25,23,24,28,26,27,29,30/E:(4,5)(6,7)(10,11)(27,28)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3d6;;d4s5;s8;s1d8;s2d10;d3;;s7s8;s13;;;s17;s18;;s14;s4d14;d5s14;s6s13;s17s18s21;s19s20s22;s9s16;d15;d16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s25;s28;/rC:-5.8191,-4.6903,0;-6.8189,-4.5865,0;-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;;-6.6397,-2.8608,0;-5.2346,-3.8789,0;-7.2343,-3.6712,0;-1.7293,-2.0024,0;1.7348,1.0051,0;-5.0519,-2.1558,0;-.864,-1.5012,0;5.2134,2.0002,0;4.3503,3.505,0;4.3415,1.5001,0;3.4784,3.005,0;6.081,3.4977,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;-1.8295,-2.9978,0;5.2135,3.0002,0;3.4697,2.0001,0;-.8653,-.5012,0;-5.4584,-1.2421,0;.0028,-2,0;-7.0448,-1.9465,0;-4.24,-3.9822,0;-8.2289,-3.5679,0;-5.6145,-5.1466,0;-7.1111,-4.9922,0;-2.7459,-1.1051,0;-.4337,1.2538,0;.8674,-.9976,0;-3.0155,-3.6639,0;5.7059,2.0865,0;5.3835,1.53,0;4.0304,3.8893,0;4.6735,3.8865,0;4.6625,1.1168,0;4.0205,1.1168,0;2.9855,2.9215,0;3.3097,3.4757,0;5.8322,3.9314,0;6.3297,3.0639,0;6.5147,3.7464,0;2.3535,1.9363,0;2.851,1.0689,0;-1.457,-3.3314,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5197199_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197199_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197199_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197199_p0.sdf