CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188920_p7 (2530929)

Formula C₂₃H₂₃Cl₂FN₅O₂

MW 491.37

InChIKey AVDDDCNESUOOSW-OTNXHCRMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.2493

PSA 82.53

MR 134.126

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.94933

PM7_Total_Energy_ev -5649.35436

PM7_Electronic_Energy_ev -46230.83327

PM7_Dipole_Debye 27.64712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.476

PM7_LUMO_Energy_ev -3.826

PM7_COSMO_Area_square_ang 477.12

PM7_COSMO_Volue_cubic_ang 551.41

PM7_Electron_Affinity_ev 3.826

PM7_Ionization_Energy_ev 11.476

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -7.651

PM7_Electronigativity_ev 7.651

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 7.652000130718954

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

SMILES c1cc(ncc1NC(=O)c2cc(c[nH]2)C(=O)c3c(c(ccc3Cl)Cl)F)C[NH+]4CCN(CC4)C

Canonical_SMILES CN1CC[NH+](CC1)Cc1ccc(cn1)NC(=O)c1[nH]cc(c1)C(=O)c1c(Cl)ccc(c1F)Cl

InChI 1/C23H22Cl2FN5O2/c1-30-6-8-31(9-7-30)13-16-3-2-15(12-27-16)29-23(33)19-10-14(11-28-19)22(32)20-17(24)4-5-18(25)21(20)26/h2-5,10-12,28H,6-9,13H2,1H3,(H,29,33)/p+1/fC23H23Cl2FN5O2/h29,31H/q+1

InChI_3D 1S/C23H22Cl2FN5O2/c1-30-6-8-31(9-7-30)13-16-3-2-15(12-27-16)29-23(33)19-10-14(11-28-19)22(32)20-17(24)4-5-18(25)21(20)26/h2-5,10-12,28H,6-9,13H2,1H3,(H,29,33)/p+1

AuxInfo 1/1/N:22,1,4,2,3,18,19,20,21,5,7,6,23,8,10,15,12,13,14,9,11,16,17,32,33,31,24,25,28,26,27,29,30/E:(6,7)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5d7;;s1d6;s9;s2d9;s3d11;d5;s4;s8s9;s14;;;s18;s19;;s15;s6d15;s7s14;s18s19s22;s20s21s23;s10s17;d16;d17;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s25;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;-4.5867,1.7473,0;-4.8962,3.4542,0;-3.5977,1.9266,0;-3.9073,3.6336,0;-6.215,2.3335,0;-1.735,2.0001,0;0,2.0104,0;4.3781,.4021,0;-5.2311,2.5119,0;-3.2531,2.8707,0;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;-5.0189,1.496,0;-4.4138,1.2781,0;-4.8991,3.9542,0;-5.3892,3.5377,0;-3.5962,1.4266,0;-3.1052,1.8403,0;-3.4764,3.8874,0;-4.0815,4.1023,0;-6.3042,2.8255,0;-6.1258,1.8415,0;-6.707,2.2443,0;-1.4863,2.4339,0;-1.9837,1.5664,0;4.4822,.8911,0;1.7321,-.5038,0;-2.9343,3.2559,0;

Duplicates CHEMBL5188920_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188920_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188920_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188920_p7.sdf

Formula	C₂₃H₂₃Cl₂FN₅O₂
MW	491.37
InChIKey	AVDDDCNESUOOSW-OTNXHCRMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.2493
PSA	82.53
MR	134.126
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.94933
PM7_Total_Energy_ev	-5649.35436
PM7_Electronic_Energy_ev	-46230.83327
PM7_Dipole_Debye	27.64712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.476
PM7_LUMO_Energy_ev	-3.826
PM7_COSMO_Area_square_ang	477.12
PM7_COSMO_Volue_cubic_ang	551.41
PM7_Electron_Affinity_ev	3.826
PM7_Ionization_Energy_ev	11.476
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-7.651
PM7_Electronigativity_ev	7.651
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	7.652000130718954
OPENEYE_Name	4-(3,6-dichloro-2-fluoro-benzoyl)-~{N}-[6-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-pyridyl]-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(ncc1NC(=O)c2cc(c[nH]2)C(=O)c3c(c(ccc3Cl)Cl)F)C[NH+]4CCN(CC4)C
Canonical_SMILES	CN1CC[NH+](CC1)Cc1ccc(cn1)NC(=O)c1[nH]cc(c1)C(=O)c1c(Cl)ccc(c1F)Cl
InChI	1/C23H22Cl2FN5O2/c1-30-6-8-31(9-7-30)13-16-3-2-15(12-27-16)29-23(33)19-10-14(11-28-19)22(32)20-17(24)4-5-18(25)21(20)26/h2-5,10-12,28H,6-9,13H2,1H3,(H,29,33)/p+1/fC23H23Cl2FN5O2/h29,31H/q+1
InChI_3D	1S/C23H22Cl2FN5O2/c1-30-6-8-31(9-7-30)13-16-3-2-15(12-27-16)29-23(33)19-10-14(11-28-19)22(32)20-17(24)4-5-18(25)21(20)26/h2-5,10-12,28H,6-9,13H2,1H3,(H,29,33)/p+1
AuxInfo	1/1/N:22,1,4,2,3,18,19,20,21,5,7,6,23,8,10,15,12,13,14,9,11,16,17,32,33,31,24,25,28,26,27,29,30/E:(6,7)(8,9)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5d7;;s1d6;s9;s2d9;s3d11;d5;s4;s8s9;s14;;;s18;s19;;s15;s6d15;s7s14;s18s19s22;s20s21s23;s10s17;d16;d17;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s25;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;-4.5867,1.7473,0;-4.8962,3.4542,0;-3.5977,1.9266,0;-3.9073,3.6336,0;-6.215,2.3335,0;-1.735,2.0001,0;0,2.0104,0;4.3781,.4021,0;-5.2311,2.5119,0;-3.2531,2.8707,0;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;-5.0189,1.496,0;-4.4138,1.2781,0;-4.8991,3.9542,0;-5.3892,3.5377,0;-3.5962,1.4266,0;-3.1052,1.8403,0;-3.4764,3.8874,0;-4.0815,4.1023,0;-6.3042,2.8255,0;-6.1258,1.8415,0;-6.707,2.2443,0;-1.4863,2.4339,0;-1.9837,1.5664,0;4.4822,.8911,0;1.7321,-.5038,0;-2.9343,3.2559,0;
Duplicates	CHEMBL5188920_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188920_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188920_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188920_p7.sdf