CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192241 (2534616)

Formula C₂₇H₂₈ClF₂N₃O₂

MW 499.99

InChIKey PJAAPGUWAJWTOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.16

logP 7.5057

PSA 53.08

MR 134.247

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.57153

PM7_Total_Energy_ev -6040.50699

PM7_Electronic_Energy_ev -54959.73856

PM7_Dipole_Debye 6.70456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 462.03

PM7_COSMO_Volue_cubic_ang 591.14

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -4.6555

PM7_Electronigativity_ev 4.6555

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 2.5435606442905763

OPENEYE_Name 4-[2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-isoxazole

SMILES c1cc2c(cc1c3c(noc3C)C)nc(n2C4CCC(CC4)(F)F)CCc5ccc(c(c5)Cl)OC

Canonical_SMILES COc1ccc(cc1Cl)CCc1nc2c(n1C1CCC(CC1)(F)F)ccc(c2)c1c(C)noc1C

InChI 1/C27H28ClF2N3O2/c1-16-26(17(2)35-32-16)19-6-7-23-22(15-19)31-25(33(23)20-10-12-27(29,30)13-11-20)9-5-18-4-8-24(34-3)21(28)14-18/h4,6-8,14-15,20H,5,9-13H2,1-3H3

InChI_3D 1S/C27H28ClF2N3O2/c1-16-26(17(2)35-32-16)19-6-7-23-22(15-19)31-25(33(23)20-10-12-27(29,30)13-11-20)9-5-18-4-8-24(34-3)21(28)14-18/h4,6-8,14-15,20H,5,9-13H2,1-3H3

AuxInfo 1/0/N:23,24,25,2,26,1,3,4,27,17,18,19,20,6,5,14,15,9,7,21,13,10,11,12,16,8,22,35,33,34,28,29,30,32,31/E:(10,11)(12,13)(29,30)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s7;s2d6;s5;s3d10;s4;s6d12;s8;d8;;;;s17;s18;s17s18;s19s20;s14;s15;;s9;s16s26;s10d16;d14;s11s16s21;s15s29;s12s25;s22;s22;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:;6.787,.3619,0;.868,.5079,0;7.787,.3663,0;.868,-1.5037,0;6.7897,-1.3732,0;0,-1.0058,0;-.8653,-1.507,0;6.2858,-.5034,0;1.736,-1.0071,0;1.736,0,0;8.291,-.5034,0;7.7948,-1.3776,0;-.9699,-2.503,0;-1.7799,-1.1028,0;3.2858,-.5036,0;3.8534,2.761,0;2.2441,2.1126,0;3.4778,3.6933,0;1.8685,3.045,0;3.2346,1.9753,0;2.4834,3.8401,0;-.2259,-3.1712,0;-1.9875,-.1246,0;9.7871,.3693,0;5.2858,-.5035,0;4.2858,-.5035,0;2.6938,-1.3184,0;-1.9491,-2.7137,0;2.6938,.311,0;-2.4518,-1.844,0;9.2909,-.499,0;2.7952,4.7902,0;1.6,4.3087,0;8.2962,-2.2429,0;-.4337,.2487,0;6.5364,.7946,0;.868,1.0079,0;8.0358,.8001,0;.8677,-2.0037,0;6.5391,-1.8058,0;4.1869,2.3884,0;4.2779,3.0251,0;1.755,2.0087,0;2.262,1.6129,0;3.9672,3.7958,0;3.4628,4.1931,0;1.5328,3.4156,0;1.4447,2.7796,0;3.6756,1.7397,0;-.56,-3.5432,0;.1082,-2.7992,0;.1461,-3.5053,0;-1.4984,-.0208,0;-2.0913,.3645,0;-2.4766,-.2284,0;9.353,.6173,0;10.2212,.1212,0;10.0351,.8034,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-.0035,0;4.2858,-1.0035,0;

Duplicates CHEMBL5192241

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192241.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192241.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192241.sdf

Formula	C₂₇H₂₈ClF₂N₃O₂
MW	499.99
InChIKey	PJAAPGUWAJWTOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.16
logP	7.5057
PSA	53.08
MR	134.247
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.57153
PM7_Total_Energy_ev	-6040.50699
PM7_Electronic_Energy_ev	-54959.73856
PM7_Dipole_Debye	6.70456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	462.03
PM7_COSMO_Volue_cubic_ang	591.14
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-4.6555
PM7_Electronigativity_ev	4.6555
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	2.5435606442905763
OPENEYE_Name	4-[2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-isoxazole
SMILES	c1cc2c(cc1c3c(noc3C)C)nc(n2C4CCC(CC4)(F)F)CCc5ccc(c(c5)Cl)OC
Canonical_SMILES	COc1ccc(cc1Cl)CCc1nc2c(n1C1CCC(CC1)(F)F)ccc(c2)c1c(C)noc1C
InChI	1/C27H28ClF2N3O2/c1-16-26(17(2)35-32-16)19-6-7-23-22(15-19)31-25(33(23)20-10-12-27(29,30)13-11-20)9-5-18-4-8-24(34-3)21(28)14-18/h4,6-8,14-15,20H,5,9-13H2,1-3H3
InChI_3D	1S/C27H28ClF2N3O2/c1-16-26(17(2)35-32-16)19-6-7-23-22(15-19)31-25(33(23)20-10-12-27(29,30)13-11-20)9-5-18-4-8-24(34-3)21(28)14-18/h4,6-8,14-15,20H,5,9-13H2,1-3H3
AuxInfo	1/0/N:23,24,25,2,26,1,3,4,27,17,18,19,20,6,5,14,15,9,7,21,13,10,11,12,16,8,22,35,33,34,28,29,30,32,31/E:(10,11)(12,13)(29,30)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s7;s2d6;s5;s3d10;s4;s6d12;s8;d8;;;;s17;s18;s17s18;s19s20;s14;s15;;s9;s16s26;s10d16;d14;s11s16s21;s15s29;s12s25;s22;s22;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:;6.787,.3619,0;.868,.5079,0;7.787,.3663,0;.868,-1.5037,0;6.7897,-1.3732,0;0,-1.0058,0;-.8653,-1.507,0;6.2858,-.5034,0;1.736,-1.0071,0;1.736,0,0;8.291,-.5034,0;7.7948,-1.3776,0;-.9699,-2.503,0;-1.7799,-1.1028,0;3.2858,-.5036,0;3.8534,2.761,0;2.2441,2.1126,0;3.4778,3.6933,0;1.8685,3.045,0;3.2346,1.9753,0;2.4834,3.8401,0;-.2259,-3.1712,0;-1.9875,-.1246,0;9.7871,.3693,0;5.2858,-.5035,0;4.2858,-.5035,0;2.6938,-1.3184,0;-1.9491,-2.7137,0;2.6938,.311,0;-2.4518,-1.844,0;9.2909,-.499,0;2.7952,4.7902,0;1.6,4.3087,0;8.2962,-2.2429,0;-.4337,.2487,0;6.5364,.7946,0;.868,1.0079,0;8.0358,.8001,0;.8677,-2.0037,0;6.5391,-1.8058,0;4.1869,2.3884,0;4.2779,3.0251,0;1.755,2.0087,0;2.262,1.6129,0;3.9672,3.7958,0;3.4628,4.1931,0;1.5328,3.4156,0;1.4447,2.7796,0;3.6756,1.7397,0;-.56,-3.5432,0;.1082,-2.7992,0;.1461,-3.5053,0;-1.4984,-.0208,0;-2.0913,.3645,0;-2.4766,-.2284,0;9.353,.6173,0;10.2212,.1212,0;10.0351,.8034,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-.0035,0;4.2858,-1.0035,0;
Duplicates	CHEMBL5192241
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192241.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192241.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192241.sdf