CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193321 (2535809)

Formula C₂₈H₃₂ClN₃O₃

MW 494.03

InChIKey YCBRAVWUAMYMQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.36

logP 6.8854

PSA 62.31

MR 139.999

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.7676

PM7_Total_Energy_ev -5580.57279

PM7_Electronic_Energy_ev -53981.51385

PM7_Dipole_Debye 6.73542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 479.41

PM7_COSMO_Volue_cubic_ang 608.59

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.562

PM7_Electronigativity_ev 4.562

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.4444261216819356

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

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

Canonical_SMILES CO[C@@H]1CC[C@H](CC1)n1c(CCc2ccc(c(c2)Cl)OC)nc2c1ccc(c2)c1c(C)noc1C

InChI 1/C28H32ClN3O3/c1-17-28(18(2)35-31-17)20-7-12-25-24(16-20)30-27(32(25)21-8-10-22(33-3)11-9-21)14-6-19-5-13-26(34-4)23(29)15-19/h5,7,12-13,15-16,21-22H,6,8-11,14H2,1-4H3

InChI_3D 1S/C28H32ClN3O3/c1-17-28(18(2)35-31-17)20-7-12-25-24(16-20)30-27(32(25)21-8-10-22(33-3)11-9-21)14-6-19-5-13-26(34-4)23(29)15-19/h5,7,12-13,15-16,21-22H,6,8-11,14H2,1-4H3/t21-,22-

AuxInfo 1/0/N:23,24,26,25,2,27,1,17,18,19,20,3,4,28,6,5,14,15,9,7,21,22,13,10,11,12,16,8,35,29,30,31,34,33,32/E:(8,9)(10,11)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s7;s2d6;s5;s3d10;s4;s6d12;s8;d8;;;;s17;s18;s17s18;s19s20;s14;s15;;;s9;s16s27;s10d16;d14;s11s16s21;s15s30;s12s25;s22s26;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;s26;s27;s27;s28;s28;/rC:;5.9013,-3.0047,0;.868,.5079,0;5.9057,-4.0047,0;.868,-1.5037,0;4.1661,-3.0074,0;0,-1.0058,0;-.8653,-1.507,0;5.0359,-2.5035,0;1.736,-1.0071,0;1.736,0,0;5.0359,-4.5087,0;4.1617,-4.0125,0;-.9699,-2.503,0;-1.7799,-1.1028,0;3.2858,-.5036,0;3.8849,.7908,0;2.9641,2.2613,0;4.7369,1.3243,0;3.8161,2.7948,0;3.0029,1.262,0;4.7068,2.329,0;-.2259,-3.1712,0;-1.9875,-.1246,0;5.9086,-6.0048,0;7.4296,1.9434,0;5.0359,-1.5035,0;5.0358,-.5035,0;2.6938,-1.3184,0;-1.9491,-2.7137,0;2.6938,.311,0;-2.4518,-1.844,0;5.0404,-5.5086,0;6.4395,2.0836,0;3.2965,-4.5139,0;-.4337,.2487,0;6.3339,-2.7541,0;.868,1.0079,0;6.3394,-4.2535,0;.8677,-2.0037,0;3.7335,-2.7568,0;3.5767,.3971,0;4.2195,.4192,0;2.7759,2.7246,0;2.4753,2.156,0;4.9237,.8605,0;5.2262,1.4268,0;4.122,3.1903,0;3.4804,3.1654,0;2.5076,1.3307,0;4.8599,2.805,0;-.56,-3.5432,0;.1082,-2.7992,0;.1461,-3.5053,0;-1.4984,-.0208,0;-2.0913,.3645,0;-2.4766,-.2284,0;6.1567,-5.5707,0;5.6606,-6.4389,0;6.3427,-6.2528,0;7.3595,1.4484,0;7.4997,2.4385,0;7.9247,1.8733,0;4.5359,-1.5035,0;5.5359,-1.5035,0;5.5358,-.5035,0;5.0358,-.0035,0;

Duplicates CHEMBL5193321

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193321.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193321.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193321.sdf

Formula	C₂₈H₃₂ClN₃O₃
MW	494.03
InChIKey	YCBRAVWUAMYMQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.36
logP	6.8854
PSA	62.31
MR	139.999
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.7676
PM7_Total_Energy_ev	-5580.57279
PM7_Electronic_Energy_ev	-53981.51385
PM7_Dipole_Debye	6.73542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	479.41
PM7_COSMO_Volue_cubic_ang	608.59
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.562
PM7_Electronigativity_ev	4.562
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.4444261216819356
OPENEYE_Name	4-[2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-isoxazole
SMILES	c1cc2c(cc1c3c(noc3C)C)nc(n2C4CCC(CC4)OC)CCc5ccc(c(c5)Cl)OC
Canonical_SMILES	CO[C@@H]1CC[C@H](CC1)n1c(CCc2ccc(c(c2)Cl)OC)nc2c1ccc(c2)c1c(C)noc1C
InChI	1/C28H32ClN3O3/c1-17-28(18(2)35-31-17)20-7-12-25-24(16-20)30-27(32(25)21-8-10-22(33-3)11-9-21)14-6-19-5-13-26(34-4)23(29)15-19/h5,7,12-13,15-16,21-22H,6,8-11,14H2,1-4H3
InChI_3D	1S/C28H32ClN3O3/c1-17-28(18(2)35-31-17)20-7-12-25-24(16-20)30-27(32(25)21-8-10-22(33-3)11-9-21)14-6-19-5-13-26(34-4)23(29)15-19/h5,7,12-13,15-16,21-22H,6,8-11,14H2,1-4H3/t21-,22-
AuxInfo	1/0/N:23,24,26,25,2,27,1,17,18,19,20,3,4,28,6,5,14,15,9,7,21,22,13,10,11,12,16,8,35,29,30,31,34,33,32/E:(8,9)(10,11)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s7;s2d6;s5;s3d10;s4;s6d12;s8;d8;;;;s17;s18;s17s18;s19s20;s14;s15;;;s9;s16s27;s10d16;d14;s11s16s21;s15s30;s12s25;s22s26;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;s26;s27;s27;s28;s28;/rC:;5.9013,-3.0047,0;.868,.5079,0;5.9057,-4.0047,0;.868,-1.5037,0;4.1661,-3.0074,0;0,-1.0058,0;-.8653,-1.507,0;5.0359,-2.5035,0;1.736,-1.0071,0;1.736,0,0;5.0359,-4.5087,0;4.1617,-4.0125,0;-.9699,-2.503,0;-1.7799,-1.1028,0;3.2858,-.5036,0;3.8849,.7908,0;2.9641,2.2613,0;4.7369,1.3243,0;3.8161,2.7948,0;3.0029,1.262,0;4.7068,2.329,0;-.2259,-3.1712,0;-1.9875,-.1246,0;5.9086,-6.0048,0;7.4296,1.9434,0;5.0359,-1.5035,0;5.0358,-.5035,0;2.6938,-1.3184,0;-1.9491,-2.7137,0;2.6938,.311,0;-2.4518,-1.844,0;5.0404,-5.5086,0;6.4395,2.0836,0;3.2965,-4.5139,0;-.4337,.2487,0;6.3339,-2.7541,0;.868,1.0079,0;6.3394,-4.2535,0;.8677,-2.0037,0;3.7335,-2.7568,0;3.5767,.3971,0;4.2195,.4192,0;2.7759,2.7246,0;2.4753,2.156,0;4.9237,.8605,0;5.2262,1.4268,0;4.122,3.1903,0;3.4804,3.1654,0;2.5076,1.3307,0;4.8599,2.805,0;-.56,-3.5432,0;.1082,-2.7992,0;.1461,-3.5053,0;-1.4984,-.0208,0;-2.0913,.3645,0;-2.4766,-.2284,0;6.1567,-5.5707,0;5.6606,-6.4389,0;6.3427,-6.2528,0;7.3595,1.4484,0;7.4997,2.4385,0;7.9247,1.8733,0;4.5359,-1.5035,0;5.5359,-1.5035,0;5.5358,-.5035,0;5.0358,-.0035,0;
Duplicates	CHEMBL5193321
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193321.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193321.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193321.sdf