CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194828_p0 (2537471)

Formula C₃₃H₅₃N₅O₄S₂

MW 647.93

InChIKey SDQGUGUZVPIOBL-ILRXXERZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 100

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.52

logP 7.147

PSA 163.13

MR 184.775

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.88916

PM7_Total_Energy_ev -7235.22372

PM7_Electronic_Energy_ev -88852.69865

PM7_Dipole_Debye 3.53863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 565.48

PM7_COSMO_Volue_cubic_ang 854.44

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 3.1306093792355654

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

SMILES c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CCN(CC3)CCCCNC(=O)COC4CC(CCC4C(C)C)C)C(C)(C)C

Canonical_SMILES C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)NCCCCN1CC[C@H](CC1)C(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)C(C)C

InChI 1/C33H53N5O4S2/c1-22(2)25-10-9-23(3)17-26(25)41-20-28(39)34-13-7-8-14-38-15-11-24(12-16-38)31(40)37-32-36-19-30(44-32)43-21-29-35-18-27(42-29)33(4,5)6/h18-19,22-26H,7-17,20-21H2,1-6H3,(H,34,39)(H,36,37,40)/f/h34,37H

InChI_3D 1S/C33H53N5O4S2/c1-22(2)25-10-9-23(3)17-26(25)41-20-28(39)34-13-7-8-14-38-15-11-24(12-16-38)31(40)37-32-36-19-30(44-32)43-21-29-35-18-27(42-29)33(4,5)6/h18-19,22-26H,7-17,20-21H2,1-6H3,(H,34,39)(H,36,37,40)/t23-,25+,26-/m1/s1

AuxInfo 1/1/N:21,22,20,23,24,25,29,28,9,10,11,12,31,30,14,15,13,1,2,27,26,32,17,16,18,19,3,8,5,4,7,6,33,38,34,35,37,36,40,39,42,41,44,43/E:(1,2)(4,5,6)(11,12)(15,16)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s9;;;;s11;s12;s7s11s12;s9s13;s10;s13s18;s17;;;;;;s5;s8;;s28;s28;s29;s18s21s22;s3s23s24s25;s1d5;s2d6;s14s15s30;s6s7;s8s31;d7;d8;s3s5;s19s27;s4s6;s4s26;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s37;s38;/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;-.866,7.5104,0;-2.1613,12.7979,0;-1.1773,12.9764,0;-.8675,.4975,0;.8675,.4975,0;-1.8566,11.0898,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.5042,11.8585,0;-.5297,12.2076,0;-.866,11.2604,0;-3.6278,10.5168,0;1.3585,12.9128,0;1.2297,14.3212,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;-.866,8.5104,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;.5899,13.5526,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;0,2.0104,0;.2991,-1.706,0;0,7.0104,0;1.627,-.594,0;-1.7321,7.0104,0;4.7711,-5.8496,0;-.866,9.5104,0;1.9433,-2.4046,0;3.2823,-3.5786,0;3.5948,-7.5927,0;1.5812,-4.476,0;-2.6538,12.8842,0;-2.1628,13.2979,0;-1.3502,13.4455,0;-.7451,13.2276,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.6865,10.6196,0;-2.2896,10.8398,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.9372,12.1085,0;-.0952,11.9602,0;-.3733,11.1755,0;-3.2444,10.1958,0;-4.0111,10.8378,0;-3.9488,10.1335,0;1.6784,13.2971,0;1.0386,12.5285,0;1.7428,12.5929,0;.8454,14.641,0;1.614,14.0013,0;1.5496,14.7054,0;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;-.366,8.5104,0;-1.366,8.5104,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;.2056,13.8725,0;-.1934,-1.7924,0;.433,7.2604,0;

Duplicates CHEMBL5194828_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194828_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194828_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194828_p0.sdf

Formula	C₃₃H₅₃N₅O₄S₂
MW	647.93
InChIKey	SDQGUGUZVPIOBL-ILRXXERZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	100
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.52
logP	7.147
PSA	163.13
MR	184.775
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.88916
PM7_Total_Energy_ev	-7235.22372
PM7_Electronic_Energy_ev	-88852.69865
PM7_Dipole_Debye	3.53863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	565.48
PM7_COSMO_Volue_cubic_ang	854.44
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	3.1306093792355654
OPENEYE_Name	~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]-1-[4-[[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]amino]butyl]piperidine-4-carboxamide
SMILES	c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CCN(CC3)CCCCNC(=O)COC4CC(CCC4C(C)C)C)C(C)(C)C
Canonical_SMILES	C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)NCCCCN1CC[C@H](CC1)C(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)C(C)C
InChI	1/C33H53N5O4S2/c1-22(2)25-10-9-23(3)17-26(25)41-20-28(39)34-13-7-8-14-38-15-11-24(12-16-38)31(40)37-32-36-19-30(44-32)43-21-29-35-18-27(42-29)33(4,5)6/h18-19,22-26H,7-17,20-21H2,1-6H3,(H,34,39)(H,36,37,40)/f/h34,37H
InChI_3D	1S/C33H53N5O4S2/c1-22(2)25-10-9-23(3)17-26(25)41-20-28(39)34-13-7-8-14-38-15-11-24(12-16-38)31(40)37-32-36-19-30(44-32)43-21-29-35-18-27(42-29)33(4,5)6/h18-19,22-26H,7-17,20-21H2,1-6H3,(H,34,39)(H,36,37,40)/t23-,25+,26-/m1/s1
AuxInfo	1/1/N:21,22,20,23,24,25,29,28,9,10,11,12,31,30,14,15,13,1,2,27,26,32,17,16,18,19,3,8,5,4,7,6,33,38,34,35,37,36,40,39,42,41,44,43/E:(1,2)(4,5,6)(11,12)(15,16)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s9;;;;s11;s12;s7s11s12;s9s13;s10;s13s18;s17;;;;;;s5;s8;;s28;s28;s29;s18s21s22;s3s23s24s25;s1d5;s2d6;s14s15s30;s6s7;s8s31;d7;d8;s3s5;s19s27;s4s6;s4s26;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s37;s38;/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;-.866,7.5104,0;-2.1613,12.7979,0;-1.1773,12.9764,0;-.8675,.4975,0;.8675,.4975,0;-1.8566,11.0898,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.5042,11.8585,0;-.5297,12.2076,0;-.866,11.2604,0;-3.6278,10.5168,0;1.3585,12.9128,0;1.2297,14.3212,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;-.866,8.5104,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;.5899,13.5526,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;0,2.0104,0;.2991,-1.706,0;0,7.0104,0;1.627,-.594,0;-1.7321,7.0104,0;4.7711,-5.8496,0;-.866,9.5104,0;1.9433,-2.4046,0;3.2823,-3.5786,0;3.5948,-7.5927,0;1.5812,-4.476,0;-2.6538,12.8842,0;-2.1628,13.2979,0;-1.3502,13.4455,0;-.7451,13.2276,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.6865,10.6196,0;-2.2896,10.8398,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.9372,12.1085,0;-.0952,11.9602,0;-.3733,11.1755,0;-3.2444,10.1958,0;-4.0111,10.8378,0;-3.9488,10.1335,0;1.6784,13.2971,0;1.0386,12.5285,0;1.7428,12.5929,0;.8454,14.641,0;1.614,14.0013,0;1.5496,14.7054,0;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;-.366,8.5104,0;-1.366,8.5104,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;.2056,13.8725,0;-.1934,-1.7924,0;.433,7.2604,0;
Duplicates	CHEMBL5194828_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194828_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194828_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194828_p0.sdf