CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195406 (2538120)

Formula C₁₈H₁₄ClF₂N₃O₂

MW 377.78

InChIKey DBVYBZDWBIXLOI-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.8291

PSA 67.01

MR 96.1884

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.95048

PM7_Total_Energy_ev -4746.49662

PM7_Electronic_Energy_ev -34760.07566

PM7_Dipole_Debye 3.04122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 343.71

PM7_COSMO_Volue_cubic_ang 397.89

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.433

PM7_Global_Hardness_ev 4.2165

PM7_Global_Softness_ev 0.23716352424997036

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -1.054125

PM7_Electrophilicity_ev 2.673811484643662

OPENEYE_Name (3~{R},4~{R})-3-(4-chloro-1~{H}-benzimidazol-2-yl)-4-(2,6-difluoro-4-methoxy-phenyl)pyrrolidin-2-one

SMILES c1cc2c(c(c1)Cl)nc([nH]2)C3C(=O)NCC3c4c(cc(cc4F)OC)F

Canonical_SMILES COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1c1nc2c([nH]1)cccc2Cl

InChI 1/C18H14ClF2N3O2/c1-26-8-5-11(20)14(12(21)6-8)9-7-22-18(25)15(9)17-23-13-4-2-3-10(19)16(13)24-17/h2-6,9,15H,7H2,1H3,(H,22,25)(H,23,24)/f/h22-23H

InChI_3D 1S/C18H14ClF2N3O2/c1-26-8-5-11(20)14(12(21)6-8)9-7-22-18(25)15(9)17-23-13-4-2-3-10(19)16(13)24-17/h2-6,9,15H,7H2,1H3,(H,22,25)(H,23,24)/t9-,15+/m0/s1

AuxInfo 1/1/N:18,1,3,2,4,5,15,9,16,12,10,11,8,6,17,7,13,14,26,24,25,21,20,19,22,23/E:(5,6)(11,12)(20,21)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNNOOFFClHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d7;d4s5;s4d6;d5s6;d3s7;;;;s6s15;s13s14s16;;s7d13;s8s13;s14s15;d14;s9s18;s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s17;s18;s18;s18;s20;s21;/rC:;.868,.5079,0;0,-1.0058,0;2.5787,-3.6068,0;4.227,-4.1489,0;3.8724,-2.4505,0;1.736,-1.0071,0;1.736,0,0;3.243,-4.3543,0;2.8884,-2.6559,0;4.5467,-3.1959,0;.868,-1.5037,0;3.2858,-.5036,0;5.2642,-.2973,0;5.0964,-1.9084,0;4.182,-1.4997,0;4.2858,-.5035,0;3.5945,-6.0503,0;2.6938,-1.3184,0;2.6938,.311,0;5.7682,-1.1615,0;5.6697,.6168,0;2.9291,-5.3038,0;2.2209,-1.9113,0;5.5255,-2.9916,0;.8674,-2.5037,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;2.0892,-3.709,0;4.5591,-4.5226,0;5.5009,-2.2023,0;4.8461,-2.3412,0;3.693,-1.3958,0;4.2339,-.0062,0;3.9677,-5.7176,0;3.2212,-6.383,0;3.9271,-6.4236,0;2.8483,.7865,0;6.2656,-1.2125,0;

Duplicates CHEMBL5195406

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195406.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195406.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195406.sdf

Formula	C₁₈H₁₄ClF₂N₃O₂
MW	377.78
InChIKey	DBVYBZDWBIXLOI-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.8291
PSA	67.01
MR	96.1884
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.95048
PM7_Total_Energy_ev	-4746.49662
PM7_Electronic_Energy_ev	-34760.07566
PM7_Dipole_Debye	3.04122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	343.71
PM7_COSMO_Volue_cubic_ang	397.89
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.433
PM7_Global_Hardness_ev	4.2165
PM7_Global_Softness_ev	0.23716352424997036
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-1.054125
PM7_Electrophilicity_ev	2.673811484643662
OPENEYE_Name	(3~{R},4~{R})-3-(4-chloro-1~{H}-benzimidazol-2-yl)-4-(2,6-difluoro-4-methoxy-phenyl)pyrrolidin-2-one
SMILES	c1cc2c(c(c1)Cl)nc([nH]2)C3C(=O)NCC3c4c(cc(cc4F)OC)F
Canonical_SMILES	COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1c1nc2c([nH]1)cccc2Cl
InChI	1/C18H14ClF2N3O2/c1-26-8-5-11(20)14(12(21)6-8)9-7-22-18(25)15(9)17-23-13-4-2-3-10(19)16(13)24-17/h2-6,9,15H,7H2,1H3,(H,22,25)(H,23,24)/f/h22-23H
InChI_3D	1S/C18H14ClF2N3O2/c1-26-8-5-11(20)14(12(21)6-8)9-7-22-18(25)15(9)17-23-13-4-2-3-10(19)16(13)24-17/h2-6,9,15H,7H2,1H3,(H,22,25)(H,23,24)/t9-,15+/m0/s1
AuxInfo	1/1/N:18,1,3,2,4,5,15,9,16,12,10,11,8,6,17,7,13,14,26,24,25,21,20,19,22,23/E:(5,6)(11,12)(20,21)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNNOOFFClHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d7;d4s5;s4d6;d5s6;d3s7;;;;s6s15;s13s14s16;;s7d13;s8s13;s14s15;d14;s9s18;s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s17;s18;s18;s18;s20;s21;/rC:;.868,.5079,0;0,-1.0058,0;2.5787,-3.6068,0;4.227,-4.1489,0;3.8724,-2.4505,0;1.736,-1.0071,0;1.736,0,0;3.243,-4.3543,0;2.8884,-2.6559,0;4.5467,-3.1959,0;.868,-1.5037,0;3.2858,-.5036,0;5.2642,-.2973,0;5.0964,-1.9084,0;4.182,-1.4997,0;4.2858,-.5035,0;3.5945,-6.0503,0;2.6938,-1.3184,0;2.6938,.311,0;5.7682,-1.1615,0;5.6697,.6168,0;2.9291,-5.3038,0;2.2209,-1.9113,0;5.5255,-2.9916,0;.8674,-2.5037,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;2.0892,-3.709,0;4.5591,-4.5226,0;5.5009,-2.2023,0;4.8461,-2.3412,0;3.693,-1.3958,0;4.2339,-.0062,0;3.9677,-5.7176,0;3.2212,-6.383,0;3.9271,-6.4236,0;2.8483,.7865,0;6.2656,-1.2125,0;
Duplicates	CHEMBL5195406
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195406.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195406.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195406.sdf