CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198962_p7 (2541919)

Formula C₂₁H₂₁Cl₂FN₅O₂

MW 465.34

InChIKey RMXRWGZHGVSUOH-UEEKJLRXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.756

PSA 96.39

MR 121.507

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.10137

PM7_Total_Energy_ev -5375.89892

PM7_Electronic_Energy_ev -42562.56624

PM7_Dipole_Debye 41.96565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.911

PM7_LUMO_Energy_ev -3.899

PM7_COSMO_Area_square_ang 447.67

PM7_COSMO_Volue_cubic_ang 509.9

PM7_Electron_Affinity_ev 3.899

PM7_Ionization_Energy_ev 10.911

PM7_Energy_Gap_ev 7.012

PM7_Global_Hardness_ev 3.506

PM7_Global_Softness_ev 0.2852253280091272

PM7_Chemical_Potential_ev -7.405

PM7_Electronigativity_ev 7.405

PM7_Back_Donation_Energy_ev -0.8765

PM7_Electrophilicity_ev 7.8200263833428405

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

SMILES c1cc(c(c(c1Cl)C(=O)c2cc([nH]c2)C(=O)Nc3cnn(c3)CC4CC[NH2+]CC4)F)Cl

Canonical_SMILES O=C(c1[nH]cc(c1)C(=O)c1c(Cl)ccc(c1F)Cl)Nc1cnn(c1)CC1CC[NH2+]CC1

InChI 1/C21H20Cl2FN5O2/c22-15-1-2-16(23)19(24)18(15)20(30)13-7-17(26-8-13)21(31)28-14-9-27-29(11-14)10-12-3-5-25-6-4-12/h1-2,7-9,11-12,25-26H,3-6,10H2,(H,28,31)/p+1/fC21H21Cl2FN5O2/h25,28H/q+1

InChI_3D 1S/C21H20Cl2FN5O2/c22-15-1-2-16(23)19(24)18(15)20(30)13-7-17(26-8-13)21(31)28-14-9-27-29(11-14)10-12-3-5-25-6-4-12/h1-2,7-9,11-12,25-26H,3-6,10H2,(H,28,31)/p+1

AuxInfo 1/1/N:1,2,16,17,18,19,3,5,4,21,6,20,7,9,11,12,13,8,10,14,15,30,31,29,25,23,22,26,24,27,28/E:(3,4)(5,6)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3d5;;s4d6;s8;s1d8;s2d10;d3;s7s8;s13;;;s16;s17;s16s17;s20;d4;s5s13;s6s21s22;s18s19;s9s15;d14;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s23;s25;s26;s25;/rC:10.583,-3.654,0;11.2284,-4.4247,0;6.1469,-3.6643,0;2.3731,-3.6099,0;7.3919,-2.6248,0;2.7649,-2.0404,0;7.146,-3.5957,0;9.2528,-4.7679,0;3.1405,-2.9689,0;9.8981,-5.5386,0;9.5985,-3.8295,0;10.8892,-5.3709,0;5.7759,-2.7357,0;8.2675,-4.9391,0;4.8058,-2.4929,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;1.5226,-3.0831,0;6.5409,-2.091,0;1.7656,-2.1083,0;0,2.0104,0;4.1105,-3.2116,0;7.9232,-5.8779,0;4.531,-1.5314,0;9.5523,-6.4769,0;8.9565,-3.0628,0;11.5312,-6.1376,0;10.7539,-3.1841,0;11.7206,-4.337,0;5.8808,-4.0876,0;2.4084,-4.1087,0;7.856,-2.4387,0;3.0302,-1.6166,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.5069,-1.0206,0;.7402,-1.6627,0;6.5059,-1.5922,0;-.3221,2.3928,0;4.2479,-3.6924,0;.3221,2.3928,0;

Duplicates CHEMBL5198962_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198962_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198962_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198962_p7.sdf

Formula	C₂₁H₂₁Cl₂FN₅O₂
MW	465.34
InChIKey	RMXRWGZHGVSUOH-UEEKJLRXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.756
PSA	96.39
MR	121.507
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.10137
PM7_Total_Energy_ev	-5375.89892
PM7_Electronic_Energy_ev	-42562.56624
PM7_Dipole_Debye	41.96565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.911
PM7_LUMO_Energy_ev	-3.899
PM7_COSMO_Area_square_ang	447.67
PM7_COSMO_Volue_cubic_ang	509.9
PM7_Electron_Affinity_ev	3.899
PM7_Ionization_Energy_ev	10.911
PM7_Energy_Gap_ev	7.012
PM7_Global_Hardness_ev	3.506
PM7_Global_Softness_ev	0.2852253280091272
PM7_Chemical_Potential_ev	-7.405
PM7_Electronigativity_ev	7.405
PM7_Back_Donation_Energy_ev	-0.8765
PM7_Electrophilicity_ev	7.8200263833428405
OPENEYE_Name	4-(3,6-dichloro-2-fluoro-benzoyl)-~{N}-[1-(piperidin-1-ium-4-ylmethyl)pyrazol-4-yl]-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(c(c(c1Cl)C(=O)c2cc([nH]c2)C(=O)Nc3cnn(c3)CC4CC[NH2+]CC4)F)Cl
Canonical_SMILES	O=C(c1[nH]cc(c1)C(=O)c1c(Cl)ccc(c1F)Cl)Nc1cnn(c1)CC1CC[NH2+]CC1
InChI	1/C21H20Cl2FN5O2/c22-15-1-2-16(23)19(24)18(15)20(30)13-7-17(26-8-13)21(31)28-14-9-27-29(11-14)10-12-3-5-25-6-4-12/h1-2,7-9,11-12,25-26H,3-6,10H2,(H,28,31)/p+1/fC21H21Cl2FN5O2/h25,28H/q+1
InChI_3D	1S/C21H20Cl2FN5O2/c22-15-1-2-16(23)19(24)18(15)20(30)13-7-17(26-8-13)21(31)28-14-9-27-29(11-14)10-12-3-5-25-6-4-12/h1-2,7-9,11-12,25-26H,3-6,10H2,(H,28,31)/p+1
AuxInfo	1/1/N:1,2,16,17,18,19,3,5,4,21,6,20,7,9,11,12,13,8,10,14,15,30,31,29,25,23,22,26,24,27,28/E:(3,4)(5,6)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3d5;;s4d6;s8;s1d8;s2d10;d3;s7s8;s13;;;s16;s17;s16s17;s20;d4;s5s13;s6s21s22;s18s19;s9s15;d14;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s23;s25;s26;s25;/rC:10.583,-3.654,0;11.2284,-4.4247,0;6.1469,-3.6643,0;2.3731,-3.6099,0;7.3919,-2.6248,0;2.7649,-2.0404,0;7.146,-3.5957,0;9.2528,-4.7679,0;3.1405,-2.9689,0;9.8981,-5.5386,0;9.5985,-3.8295,0;10.8892,-5.3709,0;5.7759,-2.7357,0;8.2675,-4.9391,0;4.8058,-2.4929,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;1.5226,-3.0831,0;6.5409,-2.091,0;1.7656,-2.1083,0;0,2.0104,0;4.1105,-3.2116,0;7.9232,-5.8779,0;4.531,-1.5314,0;9.5523,-6.4769,0;8.9565,-3.0628,0;11.5312,-6.1376,0;10.7539,-3.1841,0;11.7206,-4.337,0;5.8808,-4.0876,0;2.4084,-4.1087,0;7.856,-2.4387,0;3.0302,-1.6166,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.5069,-1.0206,0;.7402,-1.6627,0;6.5059,-1.5922,0;-.3221,2.3928,0;4.2479,-3.6924,0;.3221,2.3928,0;
Duplicates	CHEMBL5198962_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198962_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198962_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198962_p7.sdf