CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199445 (2542408)

Formula C₂₅H₂₆ClN₃O₃

MW 451.95

InChIKey ZPLSCKIRMQZNKB-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 5.4511

PSA 73.31

MR 125.655

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.81582

PM7_Total_Energy_ev -5130.19262

PM7_Electronic_Energy_ev -46377.84914

PM7_Dipole_Debye 5.85319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 432.13

PM7_COSMO_Volue_cubic_ang 547.73

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -4.6175

PM7_Electronigativity_ev 4.6175

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 2.5039701996476804

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

SMILES c1cc2c(cc1c3c(noc3C)C)nc(n2C4CC(C4)O)CCc5ccc(c(c5)Cl)OC

Canonical_SMILES COc1ccc(cc1Cl)CCc1nc2c(n1[C@@H]1C[C@H](C1)O)ccc(c2)c1c(C)noc1C

InChI 1/C25H26ClN3O3/c1-14-25(15(2)32-28-14)17-6-7-22-21(11-17)27-24(29(22)18-12-19(30)13-18)9-5-16-4-8-23(31-3)20(26)10-16/h4,6-8,10-11,18-19,30H,5,9,12-13H2,1-3H3

InChI_3D 1S/C25H26ClN3O3/c1-14-25(15(2)32-28-14)17-6-7-22-21(11-17)27-24(29(22)18-12-19(30)13-18)9-5-16-4-8-23(31-3)20(26)10-16/h4,6-8,10-11,18-19,30H,5,9,12-13H2,1-3H3/t18-,19-

AuxInfo 1/0/N:21,22,23,2,24,1,3,4,25,6,5,17,18,14,15,9,7,19,20,13,10,11,12,16,8,32,26,27,28,30,31,29/E:(12,13)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s7;s2d6;s5;s3d10;s4;s6d12;s8;d8;;;;s17s18;s17s18;s14;s15;;s9;s16s24;s10d16;d14;s11s16s19;s15s27;s20;s12s23;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;/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;3.3119,2.2131,0;2.0518,1.5711,0;3.0029,1.262,0;2.3609,2.5221,0;-.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;2.6699,3.4732,0;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;3.7874,2.0586,0;3.4664,2.6886,0;1.5763,1.7256,0;1.8973,1.0956,0;3.4784,1.1075,0;1.8853,2.6767,0;-.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;2.3354,3.8448,0;

Duplicates CHEMBL5199445

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199445.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199445.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199445.sdf

Formula	C₂₅H₂₆ClN₃O₃
MW	451.95
InChIKey	ZPLSCKIRMQZNKB-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	5.4511
PSA	73.31
MR	125.655
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.81582
PM7_Total_Energy_ev	-5130.19262
PM7_Electronic_Energy_ev	-46377.84914
PM7_Dipole_Debye	5.85319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	432.13
PM7_COSMO_Volue_cubic_ang	547.73
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-4.6175
PM7_Electronigativity_ev	4.6175
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	2.5039701996476804
OPENEYE_Name	3-[2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-5-(3,5-dimethylisoxazol-4-yl)benzimidazol-1-yl]cyclobutanol
SMILES	c1cc2c(cc1c3c(noc3C)C)nc(n2C4CC(C4)O)CCc5ccc(c(c5)Cl)OC
Canonical_SMILES	COc1ccc(cc1Cl)CCc1nc2c(n1[C@@H]1C[C@H](C1)O)ccc(c2)c1c(C)noc1C
InChI	1/C25H26ClN3O3/c1-14-25(15(2)32-28-14)17-6-7-22-21(11-17)27-24(29(22)18-12-19(30)13-18)9-5-16-4-8-23(31-3)20(26)10-16/h4,6-8,10-11,18-19,30H,5,9,12-13H2,1-3H3
InChI_3D	1S/C25H26ClN3O3/c1-14-25(15(2)32-28-14)17-6-7-22-21(11-17)27-24(29(22)18-12-19(30)13-18)9-5-16-4-8-23(31-3)20(26)10-16/h4,6-8,10-11,18-19,30H,5,9,12-13H2,1-3H3/t18-,19-
AuxInfo	1/0/N:21,22,23,2,24,1,3,4,25,6,5,17,18,14,15,9,7,19,20,13,10,11,12,16,8,32,26,27,28,30,31,29/E:(12,13)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s7;s2d6;s5;s3d10;s4;s6d12;s8;d8;;;;s17s18;s17s18;s14;s15;;s9;s16s24;s10d16;d14;s11s16s19;s15s27;s20;s12s23;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;/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;3.3119,2.2131,0;2.0518,1.5711,0;3.0029,1.262,0;2.3609,2.5221,0;-.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;2.6699,3.4732,0;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;3.7874,2.0586,0;3.4664,2.6886,0;1.5763,1.7256,0;1.8973,1.0956,0;3.4784,1.1075,0;1.8853,2.6767,0;-.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;2.3354,3.8448,0;
Duplicates	CHEMBL5199445
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199445.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199445.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199445.sdf