CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192591 (2534993)

Formula C₂₈H₃₁ClN₄O₃

MW 507.03

InChIKey SJMUSJJREDZHGY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.95

logP 5.8766

PSA 73.39

MR 145.925

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.71233

PM7_Total_Energy_ev -5753.6268

PM7_Electronic_Energy_ev -55943.95789

PM7_Dipole_Debye 6.88891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 486.68

PM7_COSMO_Volue_cubic_ang 614.99

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -4.6375

PM7_Electronigativity_ev 4.6375

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 2.525708308866706

OPENEYE_Name 1-[4-[2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-5-(3,5-dimethylisoxazol-4-yl)benzimidazol-1-yl]-1-piperidyl]ethanone

SMILES c1cc2c(cc1c3c(noc3C)C)nc(n2C4CCN(CC4)C(=O)C)CCc5ccc(c(c5)Cl)OC

Canonical_SMILES COc1ccc(cc1Cl)CCc1nc2c(n1C1CCN(CC1)C(=O)C)ccc(c2)c1c(C)noc1C

InChI 1/C28H31ClN4O3/c1-17-28(18(2)36-31-17)21-7-8-25-24(16-21)30-27(10-6-20-5-9-26(35-4)23(29)15-20)33(25)22-11-13-32(14-12-22)19(3)34/h5,7-9,15-16,22H,6,10-14H2,1-4H3

InChI_3D 1S/C28H31ClN4O3/c1-17-28(18(2)36-31-17)21-7-8-25-24(16-21)30-27(10-6-20-5-9-26(35-4)23(29)15-20)33(25)22-11-13-32(14-12-22)19(3)34/h5,7-9,15-16,22H,6,10-14H2,1-4H3

AuxInfo 1/0/N:23,24,25,26,2,27,1,3,4,28,18,19,20,21,6,5,14,15,17,9,7,22,13,10,11,12,16,8,36,29,30,32,31,33,35,34/E:(11,12)(13,14)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s7;s2d6;s5;s3d10;s4;s6d12;s8;d8;;;;;s18;s19;s18s19;s14;s15;s17;;s9;s16s27;s10d16;d14;s11s16s22;s17s20s21;d17;s15s30;s12s26;s13;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/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;2.1097,4.7677,0;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;-.2259,-3.1712,0;-1.9875,-.1246,0;2.7262,5.555,0;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;2.4834,3.8401,0;1.1196,4.9078,0;-2.4518,-1.844,0;9.2909,-.499,0;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;2.3325,5.8633,0;3.1199,5.2468,0;3.0344,5.9487,0;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 CHEMBL5192591

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192591.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192591.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192591.sdf

Formula	C₂₈H₃₁ClN₄O₃
MW	507.03
InChIKey	SJMUSJJREDZHGY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.95
logP	5.8766
PSA	73.39
MR	145.925
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.71233
PM7_Total_Energy_ev	-5753.6268
PM7_Electronic_Energy_ev	-55943.95789
PM7_Dipole_Debye	6.88891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	486.68
PM7_COSMO_Volue_cubic_ang	614.99
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-4.6375
PM7_Electronigativity_ev	4.6375
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	2.525708308866706
OPENEYE_Name	1-[4-[2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-5-(3,5-dimethylisoxazol-4-yl)benzimidazol-1-yl]-1-piperidyl]ethanone
SMILES	c1cc2c(cc1c3c(noc3C)C)nc(n2C4CCN(CC4)C(=O)C)CCc5ccc(c(c5)Cl)OC
Canonical_SMILES	COc1ccc(cc1Cl)CCc1nc2c(n1C1CCN(CC1)C(=O)C)ccc(c2)c1c(C)noc1C
InChI	1/C28H31ClN4O3/c1-17-28(18(2)36-31-17)21-7-8-25-24(16-21)30-27(10-6-20-5-9-26(35-4)23(29)15-20)33(25)22-11-13-32(14-12-22)19(3)34/h5,7-9,15-16,22H,6,10-14H2,1-4H3
InChI_3D	1S/C28H31ClN4O3/c1-17-28(18(2)36-31-17)21-7-8-25-24(16-21)30-27(10-6-20-5-9-26(35-4)23(29)15-20)33(25)22-11-13-32(14-12-22)19(3)34/h5,7-9,15-16,22H,6,10-14H2,1-4H3
AuxInfo	1/0/N:23,24,25,26,2,27,1,3,4,28,18,19,20,21,6,5,14,15,17,9,7,22,13,10,11,12,16,8,36,29,30,32,31,33,35,34/E:(11,12)(13,14)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s7;s2d6;s5;s3d10;s4;s6d12;s8;d8;;;;;s18;s19;s18s19;s14;s15;s17;;s9;s16s27;s10d16;d14;s11s16s22;s17s20s21;d17;s15s30;s12s26;s13;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/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;2.1097,4.7677,0;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;-.2259,-3.1712,0;-1.9875,-.1246,0;2.7262,5.555,0;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;2.4834,3.8401,0;1.1196,4.9078,0;-2.4518,-1.844,0;9.2909,-.499,0;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;2.3325,5.8633,0;3.1199,5.2468,0;3.0344,5.9487,0;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	CHEMBL5192591
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192591.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192591.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192591.sdf