CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197199_p7 (2540055)

Formula C₂₂H₂₂Cl₂FN₆O₂

MW 492.36

InChIKey TVSIVXGRLCYWOW-MIRCFBBUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.6443

PSA 95.42

MR 131.921

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.12743

PM7_Total_Energy_ev -5698.88377

PM7_Electronic_Energy_ev -46357.21191

PM7_Dipole_Debye 26.30723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.544

PM7_LUMO_Energy_ev -4.132

PM7_COSMO_Area_square_ang 473.91

PM7_COSMO_Volue_cubic_ang 546.91

PM7_Electron_Affinity_ev 4.132

PM7_Ionization_Energy_ev 11.544

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -7.838

PM7_Electronigativity_ev 7.838

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 8.28848407987048

OPENEYE_Name 4-(3,6-dichloro-2-fluoro-benzoyl)-~{N}-[2-[(4-methylpiperazin-1-ium-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)C[NH+]4CCN(CC4)C)F)Cl

Canonical_SMILES CN1CC[NH+](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)/p+1/fC22H22Cl2FN6O2/h29,31H/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFClClHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;3.8242,4.0915,0;5.4538,3.4966,0;3.4796,3.1474,0;5.1092,2.5525,0;5.1526,5.2009,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;-1.8295,-2.9978,0;4.8097,4.2615,0;4.1203,2.3732,0;-.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;3.8256,4.5915,0;3.332,4.1793,0;5.8868,3.2466,0;5.7749,3.8799,0;3.0473,3.3986,0;3.1563,2.7659,0;5.1106,2.0525,0;5.6017,2.4661,0;5.6223,5.0294,0;4.6829,5.3723,0;5.3241,5.6706,0;2.3535,1.9363,0;2.851,1.0689,0;-1.457,-3.3314,0;-1.2987,-.2518,0;4.2918,1.9035,0;

Duplicates CHEMBL5197199_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197199_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197199_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197199_p7.sdf

Formula	C₂₂H₂₂Cl₂FN₆O₂
MW	492.36
InChIKey	TVSIVXGRLCYWOW-MIRCFBBUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.6443
PSA	95.42
MR	131.921
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.12743
PM7_Total_Energy_ev	-5698.88377
PM7_Electronic_Energy_ev	-46357.21191
PM7_Dipole_Debye	26.30723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.544
PM7_LUMO_Energy_ev	-4.132
PM7_COSMO_Area_square_ang	473.91
PM7_COSMO_Volue_cubic_ang	546.91
PM7_Electron_Affinity_ev	4.132
PM7_Ionization_Energy_ev	11.544
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-7.838
PM7_Electronigativity_ev	7.838
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	8.28848407987048
OPENEYE_Name	4-(3,6-dichloro-2-fluoro-benzoyl)-~{N}-[2-[(4-methylpiperazin-1-ium-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)C[NH+]4CCN(CC4)C)F)Cl
Canonical_SMILES	CN1CC[NH+](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)/p+1/fC22H22Cl2FN6O2/h29,31H/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFClClHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;3.8242,4.0915,0;5.4538,3.4966,0;3.4796,3.1474,0;5.1092,2.5525,0;5.1526,5.2009,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;-1.8295,-2.9978,0;4.8097,4.2615,0;4.1203,2.3732,0;-.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;3.8256,4.5915,0;3.332,4.1793,0;5.8868,3.2466,0;5.7749,3.8799,0;3.0473,3.3986,0;3.1563,2.7659,0;5.1106,2.0525,0;5.6017,2.4661,0;5.6223,5.0294,0;4.6829,5.3723,0;5.3241,5.6706,0;2.3535,1.9363,0;2.851,1.0689,0;-1.457,-3.3314,0;-1.2987,-.2518,0;4.2918,1.9035,0;
Duplicates	CHEMBL5197199_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197199_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197199_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197199_p7.sdf