CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192983 (2535435)

Formula C₃₁H₄₉N₅O₆S₃

MW 683.94

InChIKey NPRIWHDFWDSJRZ-SWQYCRJUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.19

logP 6.7774

PSA 205.65

MR 184.125

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.3587

PM7_Total_Energy_ev -7702.86019

PM7_Electronic_Energy_ev -94151.01008

PM7_Dipole_Debye 5.76105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 555.63

PM7_COSMO_Volue_cubic_ang 857.11

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 3.2859942773489488

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

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

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

InChI 1/C31H49N5O6S3/c1-20(2)23-8-7-21(3)15-24(23)41-18-26(37)32-11-14-45(39,40)36-12-9-22(10-13-36)29(38)35-30-34-17-28(44-30)43-19-27-33-16-25(42-27)31(4,5)6/h16-17,20-24H,7-15,18-19H2,1-6H3,(H,32,37)(H,34,35,38)/f/h32,35H

InChI_3D 1S/C31H49N5O6S3/c1-20(2)23-8-7-21(3)15-24(23)41-18-26(37)32-11-14-45(39,40)36-12-9-22(10-13-36)29(38)35-30-34-17-28(44-30)43-19-27-33-16-25(42-27)31(4,5)6/h16-17,20-24H,7-15,18-19H2,1-6H3,(H,32,37)(H,34,35,38)/t21-,23+,24-/m1/s1

AuxInfo 1/1/N:21,22,20,23,24,25,9,10,11,12,28,14,15,29,13,1,2,27,26,30,17,16,18,19,3,8,5,4,7,6,31,36,32,33,35,34,38,37,39,40,42,41,44,43,45/E:(1,2)(4,5,6)(9,10)(12,13)(39,40)/F:m/E:m/CRV:45.6/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s9;;;;s11;s12;s7s11s12;s9s13;s10;s13s18;s17;;;;;;s5;s8;;s28;s18s21s22;s3s23s24s25;s1d5;s2d6;s14s15;s6s7;s8s28;d7;d8;;;s3s5;s19s27;s4s6;s4s26;s29s34d39d40;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;s35;s36;/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;-.866,6.5104,0;-2.1613,11.7979,0;-1.1773,11.9764,0;-.8675,.4975,0;.8675,.4975,0;-1.8566,10.0898,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.5042,10.8585,0;-.5297,11.2076,0;-.866,10.2604,0;-3.6278,9.5168,0;1.3585,11.9128,0;1.2297,13.3212,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;-.866,7.5104,0;0,5.0104,0;0,4.0104,0;.5899,12.5526,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;0,2.0104,0;.2991,-1.706,0;0,6.0104,0;1.627,-.594,0;-1.7321,6.0104,0;1,3.0104,0;-1,3.0104,0;4.7711,-5.8496,0;-.866,8.5104,0;1.9433,-2.4046,0;3.2823,-3.5786,0;0,3.0104,0;3.5948,-7.5927,0;1.5812,-4.476,0;-2.6538,11.8842,0;-2.1628,12.2979,0;-1.3502,12.4455,0;-.7451,12.2276,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.6865,9.6196,0;-2.2896,9.8398,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.9372,11.1085,0;-.0952,10.9602,0;-.3733,10.1755,0;-4.0111,9.8378,0;-3.2444,9.1958,0;-3.9488,9.1335,0;1.6784,12.2971,0;1.0386,11.5285,0;1.7428,11.5929,0;.8454,13.641,0;1.614,13.0013,0;1.5496,13.7054,0;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;-.366,7.5104,0;-1.366,7.5104,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.2056,12.8725,0;-.1934,-1.7924,0;.433,6.2604,0;

Duplicates CHEMBL5192983

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192983.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192983.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192983.sdf

Formula	C₃₁H₄₉N₅O₆S₃
MW	683.94
InChIKey	NPRIWHDFWDSJRZ-SWQYCRJUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.19
logP	6.7774
PSA	205.65
MR	184.125
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.3587
PM7_Total_Energy_ev	-7702.86019
PM7_Electronic_Energy_ev	-94151.01008
PM7_Dipole_Debye	5.76105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	555.63
PM7_COSMO_Volue_cubic_ang	857.11
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	3.2859942773489488
OPENEYE_Name	~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]-1-[2-[[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]amino]ethylsulfonyl]piperidine-4-carboxamide
SMILES	c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CCN(CC3)S(=O)(=O)CCNC(=O)COC4CC(CCC4C(C)C)C)C(C)(C)C
Canonical_SMILES	C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)NCCS(=O)(=O)N1CC[C@H](CC1)C(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)C(C)C
InChI	1/C31H49N5O6S3/c1-20(2)23-8-7-21(3)15-24(23)41-18-26(37)32-11-14-45(39,40)36-12-9-22(10-13-36)29(38)35-30-34-17-28(44-30)43-19-27-33-16-25(42-27)31(4,5)6/h16-17,20-24H,7-15,18-19H2,1-6H3,(H,32,37)(H,34,35,38)/f/h32,35H
InChI_3D	1S/C31H49N5O6S3/c1-20(2)23-8-7-21(3)15-24(23)41-18-26(37)32-11-14-45(39,40)36-12-9-22(10-13-36)29(38)35-30-34-17-28(44-30)43-19-27-33-16-25(42-27)31(4,5)6/h16-17,20-24H,7-15,18-19H2,1-6H3,(H,32,37)(H,34,35,38)/t21-,23+,24-/m1/s1
AuxInfo	1/1/N:21,22,20,23,24,25,9,10,11,12,28,14,15,29,13,1,2,27,26,30,17,16,18,19,3,8,5,4,7,6,31,36,32,33,35,34,38,37,39,40,42,41,44,43,45/E:(1,2)(4,5,6)(9,10)(12,13)(39,40)/F:m/E:m/CRV:45.6/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s9;;;;s11;s12;s7s11s12;s9s13;s10;s13s18;s17;;;;;;s5;s8;;s28;s18s21s22;s3s23s24s25;s1d5;s2d6;s14s15;s6s7;s8s28;d7;d8;;;s3s5;s19s27;s4s6;s4s26;s29s34d39d40;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;s35;s36;/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;-.866,6.5104,0;-2.1613,11.7979,0;-1.1773,11.9764,0;-.8675,.4975,0;.8675,.4975,0;-1.8566,10.0898,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.5042,10.8585,0;-.5297,11.2076,0;-.866,10.2604,0;-3.6278,9.5168,0;1.3585,11.9128,0;1.2297,13.3212,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;-.866,7.5104,0;0,5.0104,0;0,4.0104,0;.5899,12.5526,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;0,2.0104,0;.2991,-1.706,0;0,6.0104,0;1.627,-.594,0;-1.7321,6.0104,0;1,3.0104,0;-1,3.0104,0;4.7711,-5.8496,0;-.866,8.5104,0;1.9433,-2.4046,0;3.2823,-3.5786,0;0,3.0104,0;3.5948,-7.5927,0;1.5812,-4.476,0;-2.6538,11.8842,0;-2.1628,12.2979,0;-1.3502,12.4455,0;-.7451,12.2276,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.6865,9.6196,0;-2.2896,9.8398,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.9372,11.1085,0;-.0952,10.9602,0;-.3733,10.1755,0;-4.0111,9.8378,0;-3.2444,9.1958,0;-3.9488,9.1335,0;1.6784,12.2971,0;1.0386,11.5285,0;1.7428,11.5929,0;.8454,13.641,0;1.614,13.0013,0;1.5496,13.7054,0;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;-.366,7.5104,0;-1.366,7.5104,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.2056,12.8725,0;-.1934,-1.7924,0;.433,6.2604,0;
Duplicates	CHEMBL5192983
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192983.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192983.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192983.sdf