CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190435 (2532658)

Formula C₃₅H₅₆N₆O₆S₃

MW 753.04

InChIKey BBYDVADYPHHMSY-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 110

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.49

logP 6.2903

PSA 200.1

MR 212.06

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.65109

PM7_Total_Energy_ev -8474.2976

PM7_Electronic_Energy_ev -108631.45439

PM7_Dipole_Debye 6.805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 611.5

PM7_COSMO_Volue_cubic_ang 949.49

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 7.486

PM7_Global_Hardness_ev 3.743

PM7_Global_Softness_ev 0.2671653753673524

PM7_Chemical_Potential_ev -5.165

PM7_Electronigativity_ev 5.165

PM7_Back_Donation_Energy_ev -0.93575

PM7_Electrophilicity_ev 3.563615415442159

OPENEYE_Name ~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]-1-[2-[4-[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]piperazin-1-yl]ethylsulfonyl]piperidine-4-carboxamide

SMILES c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CCN(CC3)S(=O)(=O)CCN4CCN(CC4)C(=O)COC5CC(CCC5C(C)C)C)C(C)(C)C

Canonical_SMILES C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)N1CCN(CC1)CCS(=O)(=O)N1CC[C@H](CC1)C(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)C(C)C

InChI 1/C35H56N6O6S3/c1-24(2)27-8-7-25(3)19-28(27)46-22-31(42)40-15-13-39(14-16-40)17-18-50(44,45)41-11-9-26(10-12-41)33(43)38-34-37-21-32(49-34)48-23-30-36-20-29(47-30)35(4,5)6/h20-21,24-28H,7-19,22-23H2,1-6H3,(H,37,38,43)/f/h38H

InChI_3D 1S/C35H56N6O6S3/c1-24(2)27-8-7-25(3)19-28(27)46-22-31(42)40-15-13-39(14-16-40)17-18-50(44,45)41-11-9-26(10-12-41)33(43)38-34-37-21-32(49-34)48-23-30-36-20-29(47-30)35(4,5)6/h20-21,24-28H,7-19,22-23H2,1-6H3,(H,37,38,43)/t25-,27+,28-/m1/s1

AuxInfo 1/1/N:25,26,24,27,28,29,9,10,11,12,14,15,18,19,16,17,32,33,13,1,2,31,30,34,21,20,22,23,3,5,8,4,7,6,35,36,37,41,39,38,40,43,42,44,45,47,46,49,48,50/E:(1,2)(4,5,6)(9,10)(11,12)(13,14)(15,16)(44,45)/F:m/E:m/CRV:50.6/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s9;;;;s11;s12;;;s16;s17;s7s11s12;s9s13;s10;s13s22;s21;;;;;;s5;s8;;s32;s22s25s26;s3s27s28s29;s1d5;s2d6;s8s16s17;s18s19s32;s14s15;s6s7;d7;d8;;;s3s5;s23s31;s4s6;s4s30;s33s40d44d45;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s41;/rC:3.7671,-7.1233,0;1.5469,-3.9772,0;4.7287,-6.8489,0;2.3127,-3.3341,0;3.8285,-5.5026,0;.9412,-2.4727,0;.642,-.7667,0;0,9.0206,0;-3.9315,12.7861,0;-2.9465,12.6134,0;-.8675,.4975,0;.8675,.4975,0;-4.2361,11.0779,0;-.8675,1.5027,0;.8675,1.5027,0;.8674,7.523,0;-.8674,7.523,0;.8674,6.5179,0;-.8674,6.5179,0;;-4.578,12.0232,0;-2.6045,11.6681,0;-3.2476,10.8956,0;-6.0961,11.1526,0;-.589,11.6771,0;-.223,13.0431,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;-.866,9.5206,0;0,5.0104,0;0,4.0104,0;-1.089,12.5431,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;0,8.0206,0;0,6.0104,0;0,2.0104,0;.2991,-1.706,0;1.627,-.594,0;.866,9.5206,0;-1,3.0104,0;1,3.0104,0;4.7711,-5.8496,0;-1.7321,10.0206,0;1.9433,-2.4046,0;3.2823,-3.5786,0;0,3.0104,0;3.5948,-7.5927,0;1.5812,-4.476,0;-4.3638,13.0374,0;-3.76,13.2558,0;-2.9465,13.1134,0;-2.454,12.6997,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.239,10.5779,0;-4.7288,10.993,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0375,7.9932,0;1.3599,7.4366,0;-1.3599,7.4366,0;-1.0375,7.9932,0;1.3596,6.6057,0;1.0402,6.0487,0;-1.0402,6.0487,0;-1.3596,6.6057,0;-.321,-.3833,0;-4.8979,12.4074,0;-2.2824,11.2857,0;-3.4205,10.4264,0;-5.8474,10.7189,0;-6.3448,11.5864,0;-6.5299,10.9039,0;-.156,11.9271,0;-1.022,11.4271,0;-.339,11.2441,0;-.473,13.4761,0;.027,12.6101,0;.21,13.2931,0;4.5023,-7.9438,0;5.2876,-8.5629,0;4.5854,-8.646,0;6.5258,-6.9923,0;5.7405,-6.3732,0;6.4427,-6.2901,0;5.9898,-8.4798,0;6.6089,-7.6945,0;6.692,-8.3967,0;4.0364,-4.4041,0;3.0744,-4.6771,0;-1.116,9.0876,0;-.616,9.9536,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;-1.339,12.9761,0;-.1934,-1.7924,0;

Duplicates CHEMBL5190435

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190435.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190435.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190435.sdf

Formula	C₃₅H₅₆N₆O₆S₃
MW	753.04
InChIKey	BBYDVADYPHHMSY-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	110
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.49
logP	6.2903
PSA	200.1
MR	212.06
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.65109
PM7_Total_Energy_ev	-8474.2976
PM7_Electronic_Energy_ev	-108631.45439
PM7_Dipole_Debye	6.805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	611.5
PM7_COSMO_Volue_cubic_ang	949.49
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	7.486
PM7_Global_Hardness_ev	3.743
PM7_Global_Softness_ev	0.2671653753673524
PM7_Chemical_Potential_ev	-5.165
PM7_Electronigativity_ev	5.165
PM7_Back_Donation_Energy_ev	-0.93575
PM7_Electrophilicity_ev	3.563615415442159
OPENEYE_Name	~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]-1-[2-[4-[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]piperazin-1-yl]ethylsulfonyl]piperidine-4-carboxamide
SMILES	c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CCN(CC3)S(=O)(=O)CCN4CCN(CC4)C(=O)COC5CC(CCC5C(C)C)C)C(C)(C)C
Canonical_SMILES	C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)N1CCN(CC1)CCS(=O)(=O)N1CC[C@H](CC1)C(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)C(C)C
InChI	1/C35H56N6O6S3/c1-24(2)27-8-7-25(3)19-28(27)46-22-31(42)40-15-13-39(14-16-40)17-18-50(44,45)41-11-9-26(10-12-41)33(43)38-34-37-21-32(49-34)48-23-30-36-20-29(47-30)35(4,5)6/h20-21,24-28H,7-19,22-23H2,1-6H3,(H,37,38,43)/f/h38H
InChI_3D	1S/C35H56N6O6S3/c1-24(2)27-8-7-25(3)19-28(27)46-22-31(42)40-15-13-39(14-16-40)17-18-50(44,45)41-11-9-26(10-12-41)33(43)38-34-37-21-32(49-34)48-23-30-36-20-29(47-30)35(4,5)6/h20-21,24-28H,7-19,22-23H2,1-6H3,(H,37,38,43)/t25-,27+,28-/m1/s1
AuxInfo	1/1/N:25,26,24,27,28,29,9,10,11,12,14,15,18,19,16,17,32,33,13,1,2,31,30,34,21,20,22,23,3,5,8,4,7,6,35,36,37,41,39,38,40,43,42,44,45,47,46,49,48,50/E:(1,2)(4,5,6)(9,10)(11,12)(13,14)(15,16)(44,45)/F:m/E:m/CRV:50.6/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s9;;;;s11;s12;;;s16;s17;s7s11s12;s9s13;s10;s13s22;s21;;;;;;s5;s8;;s32;s22s25s26;s3s27s28s29;s1d5;s2d6;s8s16s17;s18s19s32;s14s15;s6s7;d7;d8;;;s3s5;s23s31;s4s6;s4s30;s33s40d44d45;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s41;/rC:3.7671,-7.1233,0;1.5469,-3.9772,0;4.7287,-6.8489,0;2.3127,-3.3341,0;3.8285,-5.5026,0;.9412,-2.4727,0;.642,-.7667,0;0,9.0206,0;-3.9315,12.7861,0;-2.9465,12.6134,0;-.8675,.4975,0;.8675,.4975,0;-4.2361,11.0779,0;-.8675,1.5027,0;.8675,1.5027,0;.8674,7.523,0;-.8674,7.523,0;.8674,6.5179,0;-.8674,6.5179,0;;-4.578,12.0232,0;-2.6045,11.6681,0;-3.2476,10.8956,0;-6.0961,11.1526,0;-.589,11.6771,0;-.223,13.0431,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;-.866,9.5206,0;0,5.0104,0;0,4.0104,0;-1.089,12.5431,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;0,8.0206,0;0,6.0104,0;0,2.0104,0;.2991,-1.706,0;1.627,-.594,0;.866,9.5206,0;-1,3.0104,0;1,3.0104,0;4.7711,-5.8496,0;-1.7321,10.0206,0;1.9433,-2.4046,0;3.2823,-3.5786,0;0,3.0104,0;3.5948,-7.5927,0;1.5812,-4.476,0;-4.3638,13.0374,0;-3.76,13.2558,0;-2.9465,13.1134,0;-2.454,12.6997,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.239,10.5779,0;-4.7288,10.993,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0375,7.9932,0;1.3599,7.4366,0;-1.3599,7.4366,0;-1.0375,7.9932,0;1.3596,6.6057,0;1.0402,6.0487,0;-1.0402,6.0487,0;-1.3596,6.6057,0;-.321,-.3833,0;-4.8979,12.4074,0;-2.2824,11.2857,0;-3.4205,10.4264,0;-5.8474,10.7189,0;-6.3448,11.5864,0;-6.5299,10.9039,0;-.156,11.9271,0;-1.022,11.4271,0;-.339,11.2441,0;-.473,13.4761,0;.027,12.6101,0;.21,13.2931,0;4.5023,-7.9438,0;5.2876,-8.5629,0;4.5854,-8.646,0;6.5258,-6.9923,0;5.7405,-6.3732,0;6.4427,-6.2901,0;5.9898,-8.4798,0;6.6089,-7.6945,0;6.692,-8.3967,0;4.0364,-4.4041,0;3.0744,-4.6771,0;-1.116,9.0876,0;-.616,9.9536,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;-1.339,12.9761,0;-.1934,-1.7924,0;
Duplicates	CHEMBL5190435
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190435.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190435.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190435.sdf