CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197656_p0 (2540544)

Formula C₃₅H₅₅N₅O₄S₂

MW 673.97

InChIKey OHHQKWZNXROAGM-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 105

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.52

logP 7.0362

PSA 154.34

MR 196.285

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.86999

PM7_Total_Energy_ev -7507.64289

PM7_Electronic_Energy_ev -83081.33394

PM7_Dipole_Debye 4.74738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 674.84

PM7_COSMO_Volue_cubic_ang 865.56

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.213640017143611

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

SMILES c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CCN(CC3)CC4CCN(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)N1CC[C@H](CC1)CN1CC[C@H](CC1)C(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)C(C)C

InChI 1/C35H55N5O4S2/c1-23(2)27-8-7-24(3)17-28(27)43-21-31(41)40-15-9-25(10-16-40)20-39-13-11-26(12-14-39)33(42)38-34-37-19-32(46-34)45-22-30-36-18-29(44-30)35(4,5)6/h18-19,23-28H,7-17,20-22H2,1-6H3,(H,37,38,42)/f/h38H

InChI_3D 1S/C35H55N5O4S2/c1-23(2)27-8-7-24(3)17-28(27)43-21-31(41)40-15-9-25(10-16-40)20-39-13-11-26(12-14-39)33(42)38-34-37-19-32(46-34)45-22-30-36-18-29(44-30)35(4,5)6/h18-19,23-28H,7-17,20-22H2,1-6H3,(H,37,38,42)/t24-,27+,28-/m1/s1

AuxInfo 1/1/N:26,27,25,28,29,30,9,10,13,14,11,12,16,17,18,19,15,1,2,33,32,31,34,21,23,20,22,24,3,5,8,4,7,6,35,36,37,40,39,38,42,41,44,43,46,45/E:(1,2)(4,5,6)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s9;;;;;;s11;s12;s13;s14;s7s11s12;s9s15;s10;s13s14;s15s22;s21;;;;;;s5;s8;s23;s22s26s27;s3s28s29s30;s1d5;s2d6;s8s18s19;s16s17s33;s6s7;d7;d8;s3s5;s24s32;s4s6;s4s31;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;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s40;/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;-2.4144,7.6434,0;.6156,12.1661,0;.6156,11.166,0;-.8675,.4975,0;.8675,.4975,0;.3457,5.6988,0;-.9845,4.5848,0;-1.1195,12.1711,0;-.8675,1.5027,0;.8675,1.5027,0;-.2997,6.4694,0;-1.6299,5.3555,0;;-.2475,12.6711,0;-.2564,10.666,0;0,4.7604,0;-1.1284,11.166,0;-1.3671,14.0161,0;.1005,8.6823,0;1.5092,8.5577,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;-2.0714,8.5827,0;0,3.0104,0;.8672,9.3243,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;-1.2908,6.3017,0;0,2.0104,0;.2991,-1.706,0;1.627,-.594,0;-3.3993,7.4707,0;4.7711,-5.8496,0;-1.7285,9.5221,0;1.9433,-2.4046,0;3.2823,-3.5786,0;3.5948,-7.5927,0;1.5812,-4.476,0;.7885,12.6352,0;1.1079,12.0783,0;1.1081,11.2524,0;.7857,10.6959,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.7779,5.4475,0;.6678,6.0812,0;-1.4175,4.3348,0;-.813,4.1152,0;-1.6125,12.0876,0;-1.2882,12.6418,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.134,6.7182,0;-.4684,6.9401,0;-2.0636,5.6042,0;-1.9509,4.9722,0;-.321,-.3833,0;.0758,13.0526,0;-.5774,10.2826,0;.4922,4.6726,0;-1.6203,11.2552,0;-1.7514,13.6962,0;-.9829,14.336,0;-1.687,14.4004,0;.4215,8.2989,0;-.2205,9.0656,0;-.2828,8.3613,0;1.8926,8.8787,0;1.1259,8.2366,0;1.8303,8.1743,0;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;-2.5411,8.7542,0;-1.6017,8.4113,0;.5,3.0104,0;-.5,3.0104,0;1.2505,9.6453,0;-.1934,-1.7924,0;

Duplicates CHEMBL5197656_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197656_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197656_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197656_p0.sdf

Formula	C₃₅H₅₅N₅O₄S₂
MW	673.97
InChIKey	OHHQKWZNXROAGM-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	105
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.52
logP	7.0362
PSA	154.34
MR	196.285
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.86999
PM7_Total_Energy_ev	-7507.64289
PM7_Electronic_Energy_ev	-83081.33394
PM7_Dipole_Debye	4.74738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	674.84
PM7_COSMO_Volue_cubic_ang	865.56
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.213640017143611
OPENEYE_Name	~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]-1-[[1-[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]-4-piperidyl]methyl]piperidine-4-carboxamide
SMILES	c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CCN(CC3)CC4CCN(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)N1CC[C@H](CC1)CN1CC[C@H](CC1)C(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)C(C)C
InChI	1/C35H55N5O4S2/c1-23(2)27-8-7-24(3)17-28(27)43-21-31(41)40-15-9-25(10-16-40)20-39-13-11-26(12-14-39)33(42)38-34-37-19-32(46-34)45-22-30-36-18-29(44-30)35(4,5)6/h18-19,23-28H,7-17,20-22H2,1-6H3,(H,37,38,42)/f/h38H
InChI_3D	1S/C35H55N5O4S2/c1-23(2)27-8-7-24(3)17-28(27)43-21-31(41)40-15-9-25(10-16-40)20-39-13-11-26(12-14-39)33(42)38-34-37-19-32(46-34)45-22-30-36-18-29(44-30)35(4,5)6/h18-19,23-28H,7-17,20-22H2,1-6H3,(H,37,38,42)/t24-,27+,28-/m1/s1
AuxInfo	1/1/N:26,27,25,28,29,30,9,10,13,14,11,12,16,17,18,19,15,1,2,33,32,31,34,21,23,20,22,24,3,5,8,4,7,6,35,36,37,40,39,38,42,41,44,43,46,45/E:(1,2)(4,5,6)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s9;;;;;;s11;s12;s13;s14;s7s11s12;s9s15;s10;s13s14;s15s22;s21;;;;;;s5;s8;s23;s22s26s27;s3s28s29s30;s1d5;s2d6;s8s18s19;s16s17s33;s6s7;d7;d8;s3s5;s24s32;s4s6;s4s31;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;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s40;/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;-2.4144,7.6434,0;.6156,12.1661,0;.6156,11.166,0;-.8675,.4975,0;.8675,.4975,0;.3457,5.6988,0;-.9845,4.5848,0;-1.1195,12.1711,0;-.8675,1.5027,0;.8675,1.5027,0;-.2997,6.4694,0;-1.6299,5.3555,0;;-.2475,12.6711,0;-.2564,10.666,0;0,4.7604,0;-1.1284,11.166,0;-1.3671,14.0161,0;.1005,8.6823,0;1.5092,8.5577,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;-2.0714,8.5827,0;0,3.0104,0;.8672,9.3243,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;-1.2908,6.3017,0;0,2.0104,0;.2991,-1.706,0;1.627,-.594,0;-3.3993,7.4707,0;4.7711,-5.8496,0;-1.7285,9.5221,0;1.9433,-2.4046,0;3.2823,-3.5786,0;3.5948,-7.5927,0;1.5812,-4.476,0;.7885,12.6352,0;1.1079,12.0783,0;1.1081,11.2524,0;.7857,10.6959,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.7779,5.4475,0;.6678,6.0812,0;-1.4175,4.3348,0;-.813,4.1152,0;-1.6125,12.0876,0;-1.2882,12.6418,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.134,6.7182,0;-.4684,6.9401,0;-2.0636,5.6042,0;-1.9509,4.9722,0;-.321,-.3833,0;.0758,13.0526,0;-.5774,10.2826,0;.4922,4.6726,0;-1.6203,11.2552,0;-1.7514,13.6962,0;-.9829,14.336,0;-1.687,14.4004,0;.4215,8.2989,0;-.2205,9.0656,0;-.2828,8.3613,0;1.8926,8.8787,0;1.1259,8.2366,0;1.8303,8.1743,0;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;-2.5411,8.7542,0;-1.6017,8.4113,0;.5,3.0104,0;-.5,3.0104,0;1.2505,9.6453,0;-.1934,-1.7924,0;
Duplicates	CHEMBL5197656_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197656_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197656_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197656_p0.sdf