CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186248_p7 (2528082)

Formula C₂₄H₂₄Cl₂FN₄O₂

MW 490.39

InChIKey BSXWVGKWFWOEKW-FEYKPQQRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 5.4483

PSA 79.29

MR 132.122

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.01035

PM7_Total_Energy_ev -5600.07636

PM7_Electronic_Energy_ev -45918.21024

PM7_Dipole_Debye 41.29822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.249

PM7_LUMO_Energy_ev -3.76

PM7_COSMO_Area_square_ang 479.86

PM7_COSMO_Volue_cubic_ang 554.49

PM7_Electron_Affinity_ev 3.76

PM7_Ionization_Energy_ev 11.249

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -7.5045

PM7_Electronigativity_ev 7.5045

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 7.520032080384564

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

SMILES c1cc(ncc1NC(=O)c2cc(c[nH]2)C(=O)c3c(c(ccc3Cl)Cl)F)CC4CC[NH+](CC4)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)Cc1ccc(cn1)NC(=O)c1[nH]cc(c1)C(=O)c1c(Cl)ccc(c1F)Cl

InChI 1/C24H23Cl2FN4O2/c1-31-8-6-14(7-9-31)10-16-2-3-17(13-28-16)30-24(33)20-11-15(12-29-20)23(32)21-18(25)4-5-19(26)22(21)27/h2-5,11-14,29H,6-10H2,1H3,(H,30,33)/p+1/fC24H24Cl2FN4O2/h30-31H/q+1

InChI_3D 1S/C24H23Cl2FN4O2/c1-31-8-6-14(7-9-31)10-16-2-3-17(13-28-16)30-24(33)20-11-15(12-29-20)23(32)21-18(25)4-5-19(26)22(21)27/h2-5,11-14,29H,6-10H2,1H3,(H,30,33)/p+1

AuxInfo 1/1/N:23,4,1,2,3,18,19,20,21,24,5,7,6,22,8,15,10,12,13,14,9,11,16,17,32,33,31,25,26,28,27,29,30/E:(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5d7;;s1d6;s9;s2d9;s3d11;d5;s4;s8s9;s14;;;s18;s19;s18s19;;s15s22;s6d15;s7s14;s20s21s23;s10s17;d16;d17;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s26;s28;s27;/rC:;7.8314,-2.2166,0;8.2387,-3.1355,0;-.8675,.4975,0;3.5649,-1.0012,0;.8675,1.5027,0;5.0486,-.346,0;4.5441,-1.2112,0;6.2452,-2.9197,0;.8675,.4975,0;6.6526,-3.8386,0;6.8367,-2.1133,0;7.6514,-3.9512,0;3.4648,-.0063,0;-.8675,1.5027,0;5.251,-2.8121,0;2.5995,.495,0;-2.6111,3.6374,0;-4.2391,3.0376,0;-2.9586,4.5806,0;-4.5866,3.9808,0;-3.2531,2.8707,0;-3.3528,6.4027,0;-1.735,2.0001,0;0,2.0104,0;4.3781,.4021,0;-3.9481,4.7571,0;1.7328,-.0038,0;4.6607,-3.6193,0;2.601,1.495,0;6.0611,-4.645,0;6.4314,-1.1991,0;8.0567,-4.8654,0;0,-.5,0;8.1253,-1.8121,0;8.736,-3.1871,0;-1.3001,.2469,0;3.1923,-1.3346,0;1.3012,1.7514,0;5.5461,-.2954,0;-2.2889,3.255,0;-2.1788,3.8887,0;-4.7311,2.9484,0;-4.2362,2.5376,0;-2.4664,4.6684,0;-2.9586,5.0806,0;-4.911,4.3613,0;-5.0181,3.7283,0;-3.4218,2.4,0;-2.8826,6.2327,0;-3.823,6.5728,0;-3.1827,6.8729,0;-1.4863,2.4339,0;-1.9837,1.5664,0;4.4822,.8911,0;1.7321,-.5038,0;-4.3826,5.0046,0;

Duplicates CHEMBL5186248_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186248_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186248_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186248_p7.sdf

Formula	C₂₄H₂₄Cl₂FN₄O₂
MW	490.39
InChIKey	BSXWVGKWFWOEKW-FEYKPQQRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	5.4483
PSA	79.29
MR	132.122
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.01035
PM7_Total_Energy_ev	-5600.07636
PM7_Electronic_Energy_ev	-45918.21024
PM7_Dipole_Debye	41.29822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.249
PM7_LUMO_Energy_ev	-3.76
PM7_COSMO_Area_square_ang	479.86
PM7_COSMO_Volue_cubic_ang	554.49
PM7_Electron_Affinity_ev	3.76
PM7_Ionization_Energy_ev	11.249
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-7.5045
PM7_Electronigativity_ev	7.5045
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	7.520032080384564
OPENEYE_Name	4-(3,6-dichloro-2-fluoro-benzoyl)-~{N}-[6-[(1-methylpiperidin-1-ium-4-yl)methyl]-3-pyridyl]-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(ncc1NC(=O)c2cc(c[nH]2)C(=O)c3c(c(ccc3Cl)Cl)F)CC4CC[NH+](CC4)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)Cc1ccc(cn1)NC(=O)c1[nH]cc(c1)C(=O)c1c(Cl)ccc(c1F)Cl
InChI	1/C24H23Cl2FN4O2/c1-31-8-6-14(7-9-31)10-16-2-3-17(13-28-16)30-24(33)20-11-15(12-29-20)23(32)21-18(25)4-5-19(26)22(21)27/h2-5,11-14,29H,6-10H2,1H3,(H,30,33)/p+1/fC24H24Cl2FN4O2/h30-31H/q+1
InChI_3D	1S/C24H23Cl2FN4O2/c1-31-8-6-14(7-9-31)10-16-2-3-17(13-28-16)30-24(33)20-11-15(12-29-20)23(32)21-18(25)4-5-19(26)22(21)27/h2-5,11-14,29H,6-10H2,1H3,(H,30,33)/p+1
AuxInfo	1/1/N:23,4,1,2,3,18,19,20,21,24,5,7,6,22,8,15,10,12,13,14,9,11,16,17,32,33,31,25,26,28,27,29,30/E:(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5d7;;s1d6;s9;s2d9;s3d11;d5;s4;s8s9;s14;;;s18;s19;s18s19;;s15s22;s6d15;s7s14;s20s21s23;s10s17;d16;d17;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s26;s28;s27;/rC:;7.8314,-2.2166,0;8.2387,-3.1355,0;-.8675,.4975,0;3.5649,-1.0012,0;.8675,1.5027,0;5.0486,-.346,0;4.5441,-1.2112,0;6.2452,-2.9197,0;.8675,.4975,0;6.6526,-3.8386,0;6.8367,-2.1133,0;7.6514,-3.9512,0;3.4648,-.0063,0;-.8675,1.5027,0;5.251,-2.8121,0;2.5995,.495,0;-2.6111,3.6374,0;-4.2391,3.0376,0;-2.9586,4.5806,0;-4.5866,3.9808,0;-3.2531,2.8707,0;-3.3528,6.4027,0;-1.735,2.0001,0;0,2.0104,0;4.3781,.4021,0;-3.9481,4.7571,0;1.7328,-.0038,0;4.6607,-3.6193,0;2.601,1.495,0;6.0611,-4.645,0;6.4314,-1.1991,0;8.0567,-4.8654,0;0,-.5,0;8.1253,-1.8121,0;8.736,-3.1871,0;-1.3001,.2469,0;3.1923,-1.3346,0;1.3012,1.7514,0;5.5461,-.2954,0;-2.2889,3.255,0;-2.1788,3.8887,0;-4.7311,2.9484,0;-4.2362,2.5376,0;-2.4664,4.6684,0;-2.9586,5.0806,0;-4.911,4.3613,0;-5.0181,3.7283,0;-3.4218,2.4,0;-2.8826,6.2327,0;-3.823,6.5728,0;-3.1827,6.8729,0;-1.4863,2.4339,0;-1.9837,1.5664,0;4.4822,.8911,0;1.7321,-.5038,0;-4.3826,5.0046,0;
Duplicates	CHEMBL5186248_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186248_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186248_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186248_p7.sdf