CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186832 (2528697)

Formula C₂₇H₃₀ClN₃O₃

MW 480.01

InChIKey RWBGOCCFUONRBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

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 1

XLogP3 0

XLogP 5.62

logP 6.2313

PSA 73.31

MR 135.269

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.8122

PM7_Total_Energy_ev -5431.059

PM7_Electronic_Energy_ev -51575.08281

PM7_Dipole_Debye 6.31503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.346

PM7_COSMO_Area_square_ang 460.74

PM7_COSMO_Volue_cubic_ang 585.64

PM7_Electron_Affinity_ev 0.346

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.4890577736026303

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

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

Canonical_SMILES COc1ccc(cc1Cl)CCc1nc2c(n1[C@@H]1CC[C@H](CC1)O)ccc(c2)c1c(C)noc1C

InChI 1/C27H30ClN3O3/c1-16-27(17(2)34-30-16)19-6-11-24-23(15-19)29-26(31(24)20-7-9-21(32)10-8-20)13-5-18-4-12-25(33-3)22(28)14-18/h4,6,11-12,14-15,20-21,32H,5,7-10,13H2,1-3H3

InChI_3D 1S/C27H30ClN3O3/c1-16-27(17(2)34-30-16)19-6-11-24-23(15-19)29-26(31(24)20-7-9-21(32)10-8-20)13-5-18-4-12-25(33-3)22(28)14-18/h4,6,11-12,14-15,20-21,32H,5,7-10,13H2,1-3H3/t20-,21-

AuxInfo 1/0/N:23,24,25,2,26,1,17,18,19,20,3,4,27,6,5,14,15,9,7,21,22,13,10,11,12,16,8,34,28,29,30,32,33,31/E:(7,8)(9,10)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s7;s2d6;s5;s3d10;s4;s6d12;s8;d8;;;;s17;s18;s17s18;s19s20;s14;s15;;s9;s16s26;s10d16;d14;s11s16s21;s15s29;s22;s12s25;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s32;/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;3.0291,5.5028,0;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;2.0417,4.0744,0;-.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;2.6957,5.8754,0;

Duplicates CHEMBL5186832

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186832.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186832.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186832.sdf

Formula	C₂₇H₃₀ClN₃O₃
MW	480.01
InChIKey	RWBGOCCFUONRBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
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	1
XLogP3	0
XLogP	5.62
logP	6.2313
PSA	73.31
MR	135.269
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.8122
PM7_Total_Energy_ev	-5431.059
PM7_Electronic_Energy_ev	-51575.08281
PM7_Dipole_Debye	6.31503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.346
PM7_COSMO_Area_square_ang	460.74
PM7_COSMO_Volue_cubic_ang	585.64
PM7_Electron_Affinity_ev	0.346
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.4890577736026303
OPENEYE_Name	4-[2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-5-(3,5-dimethylisoxazol-4-yl)benzimidazol-1-yl]cyclohexanol
SMILES	c1cc2c(cc1c3c(noc3C)C)nc(n2C4CCC(CC4)O)CCc5ccc(c(c5)Cl)OC
Canonical_SMILES	COc1ccc(cc1Cl)CCc1nc2c(n1[C@@H]1CC[C@H](CC1)O)ccc(c2)c1c(C)noc1C
InChI	1/C27H30ClN3O3/c1-16-27(17(2)34-30-16)19-6-11-24-23(15-19)29-26(31(24)20-7-9-21(32)10-8-20)13-5-18-4-12-25(33-3)22(28)14-18/h4,6,11-12,14-15,20-21,32H,5,7-10,13H2,1-3H3
InChI_3D	1S/C27H30ClN3O3/c1-16-27(17(2)34-30-16)19-6-11-24-23(15-19)29-26(31(24)20-7-9-21(32)10-8-20)13-5-18-4-12-25(33-3)22(28)14-18/h4,6,11-12,14-15,20-21,32H,5,7-10,13H2,1-3H3/t20-,21-
AuxInfo	1/0/N:23,24,25,2,26,1,17,18,19,20,3,4,27,6,5,14,15,9,7,21,22,13,10,11,12,16,8,34,28,29,30,32,33,31/E:(7,8)(9,10)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s7;s2d6;s5;s3d10;s4;s6d12;s8;d8;;;;s17;s18;s17s18;s19s20;s14;s15;;s9;s16s26;s10d16;d14;s11s16s21;s15s29;s22;s12s25;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s32;/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;3.0291,5.5028,0;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;2.0417,4.0744,0;-.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;2.6957,5.8754,0;
Duplicates	CHEMBL5186832
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186832.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186832.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186832.sdf