CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197656_p7 (2540545)

Formula C₃₅H₅₆N₅O₄S₂

MW 674.98

InChIKey OHHQKWZNXROAGM-MJMIMVCXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 102

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 106

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.52

logP 7.2504

PSA 155.54

MR 197.247

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.30868

PM7_Total_Energy_ev -7515.04136

PM7_Electronic_Energy_ev -81892.28684

PM7_Dipole_Debye 6.25544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.457

PM7_LUMO_Energy_ev -3.521

PM7_COSMO_Area_square_ang 684.66

PM7_COSMO_Volue_cubic_ang 866.22

PM7_Electron_Affinity_ev 3.521

PM7_Ionization_Energy_ev 10.457

PM7_Energy_Gap_ev 6.936

PM7_Global_Hardness_ev 3.468

PM7_Global_Softness_ev 0.28835063437139563

PM7_Chemical_Potential_ev -6.989

PM7_Electronigativity_ev 6.989

PM7_Back_Donation_Energy_ev -0.867

PM7_Electrophilicity_ev 7.042404988465974

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]piperidin-1-ium-4-carboxamide

SMILES c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CC[NH+](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)C[N@@H+]1CC[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)/p+1/fC35H56N5O4S2/h38-39H/q+1

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)/p+1/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:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/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;-2.2639,7.6975,0;-2.4341,12.5578,0;-1.6656,11.9179,0;-.8675,.4975,0;.8675,.4975,0;-3.124,5.1821,0;-1.389,5.1872,0;-3.5481,11.2275,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1269,6.1873,0;-1.3919,6.1924,0;;-3.3745,12.2176,0;-1.8391,10.9278,0;-2.255,4.6871,0;-2.7813,10.5776,0;-5.1245,12.2176,0;-.0862,9.933,0;.9108,10.9359,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;-1.3993,8.2001,0;-1.1275,3.3488,0;-.0892,10.933,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;-2.2609,6.6975,0;0,2.0104,0;.2991,-1.706,0;1.627,-.594,0;-3.1314,8.195,0;4.7711,-5.8496,0;-1.9018,9.0646,0;1.9433,-2.4046,0;3.2823,-3.5786,0;3.5948,-7.5927,0;1.5812,-4.476,0;-2.6841,12.9908,0;-2.0517,12.8799,0;-1.4168,12.3517,0;-1.1954,11.7478,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.2927,4.7114,0;-3.6167,5.267,0;-.8968,5.275,0;-1.2175,4.7175,0;-3.7994,10.7952,0;-4.0178,11.3989,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.6189,6.098,0;-3.3012,6.6559,0;-1.2205,6.662,0;-.8995,6.106,0;-.321,-.3833,0;-3.4608,12.71,0;-1.7499,10.4359,0;-2.5749,4.3029,0;-3.1646,10.2566,0;-5.1245,11.7176,0;-5.1245,12.7176,0;-5.6245,12.2176,0;.4138,9.9344,0;-.5862,9.9315,0;-.0848,9.433,0;.9094,11.4359,0;.9123,10.4359,0;1.4108,10.9374,0;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;-1.148,7.7678,0;-.967,8.4513,0;-.7451,3.6709,0;-1.5099,3.0266,0;-.0906,11.433,0;-.1934,-1.7924,0;.3221,2.3928,0;

Duplicates CHEMBL5197656_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197656_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197656_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197656_p7.sdf

Formula	C₃₅H₅₆N₅O₄S₂
MW	674.98
InChIKey	OHHQKWZNXROAGM-MJMIMVCXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	102
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	106
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.52
logP	7.2504
PSA	155.54
MR	197.247
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.30868
PM7_Total_Energy_ev	-7515.04136
PM7_Electronic_Energy_ev	-81892.28684
PM7_Dipole_Debye	6.25544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.457
PM7_LUMO_Energy_ev	-3.521
PM7_COSMO_Area_square_ang	684.66
PM7_COSMO_Volue_cubic_ang	866.22
PM7_Electron_Affinity_ev	3.521
PM7_Ionization_Energy_ev	10.457
PM7_Energy_Gap_ev	6.936
PM7_Global_Hardness_ev	3.468
PM7_Global_Softness_ev	0.28835063437139563
PM7_Chemical_Potential_ev	-6.989
PM7_Electronigativity_ev	6.989
PM7_Back_Donation_Energy_ev	-0.867
PM7_Electrophilicity_ev	7.042404988465974
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]piperidin-1-ium-4-carboxamide
SMILES	c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CC[NH+](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)C[N@@H+]1CC[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)/p+1/fC35H56N5O4S2/h38-39H/q+1
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)/p+1/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:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/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;-2.2639,7.6975,0;-2.4341,12.5578,0;-1.6656,11.9179,0;-.8675,.4975,0;.8675,.4975,0;-3.124,5.1821,0;-1.389,5.1872,0;-3.5481,11.2275,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1269,6.1873,0;-1.3919,6.1924,0;;-3.3745,12.2176,0;-1.8391,10.9278,0;-2.255,4.6871,0;-2.7813,10.5776,0;-5.1245,12.2176,0;-.0862,9.933,0;.9108,10.9359,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;-1.3993,8.2001,0;-1.1275,3.3488,0;-.0892,10.933,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;-2.2609,6.6975,0;0,2.0104,0;.2991,-1.706,0;1.627,-.594,0;-3.1314,8.195,0;4.7711,-5.8496,0;-1.9018,9.0646,0;1.9433,-2.4046,0;3.2823,-3.5786,0;3.5948,-7.5927,0;1.5812,-4.476,0;-2.6841,12.9908,0;-2.0517,12.8799,0;-1.4168,12.3517,0;-1.1954,11.7478,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.2927,4.7114,0;-3.6167,5.267,0;-.8968,5.275,0;-1.2175,4.7175,0;-3.7994,10.7952,0;-4.0178,11.3989,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.6189,6.098,0;-3.3012,6.6559,0;-1.2205,6.662,0;-.8995,6.106,0;-.321,-.3833,0;-3.4608,12.71,0;-1.7499,10.4359,0;-2.5749,4.3029,0;-3.1646,10.2566,0;-5.1245,11.7176,0;-5.1245,12.7176,0;-5.6245,12.2176,0;.4138,9.9344,0;-.5862,9.9315,0;-.0848,9.433,0;.9094,11.4359,0;.9123,10.4359,0;1.4108,10.9374,0;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;-1.148,7.7678,0;-.967,8.4513,0;-.7451,3.6709,0;-1.5099,3.0266,0;-.0906,11.433,0;-.1934,-1.7924,0;.3221,2.3928,0;
Duplicates	CHEMBL5197656_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197656_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197656_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197656_p7.sdf