CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194828_p7 (2537472)

Formula C₃₃H₅₄N₅O₄S₂

MW 648.94

InChIKey SDQGUGUZVPIOBL-YPYDYXPKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 98

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 101

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.52

logP 7.3612

PSA 164.33

MR 185.738

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.1205

PM7_Total_Energy_ev -7243.34783

PM7_Electronic_Energy_ev -89782.9279

PM7_Dipole_Debye 19.33444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.349

PM7_LUMO_Energy_ev -3.017

PM7_COSMO_Area_square_ang 571.99

PM7_COSMO_Volue_cubic_ang 845.79

PM7_Electron_Affinity_ev 3.017

PM7_Ionization_Energy_ev 10.349

PM7_Energy_Gap_ev 7.332

PM7_Global_Hardness_ev 3.666

PM7_Global_Softness_ev 0.27277686852154936

PM7_Chemical_Potential_ev -6.683

PM7_Electronigativity_ev 6.683

PM7_Back_Donation_Energy_ev -0.9165

PM7_Electrophilicity_ev 6.091446944899072

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]piperidin-1-ium-4-carboxamide

SMILES c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CC[NH+](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)NCCCC[N@@H+]1CC[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)/p+1/fC33H54N5O4S2/h34,37-38H/q+1

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)/p+1/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:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-4.6892,6.2323,0;-7.4507,2.406,0;-7.4536,3.406,0;-.8675,.4975,0;.8675,.4975,0;-5.7156,2.4061,0;-.8675,1.5027,0;.8675,1.5027,0;;-6.5861,1.9035,0;-6.5831,3.9086,0;-5.7097,3.4112,0;-5.4625,.5618,0;-6.9458,5.8913,0;-8.3549,6.0118,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;-5.0293,5.2919,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-7.7106,5.247,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;0,2.0104,0;.2991,-1.706,0;-3.7047,6.4079,0;1.627,-.594,0;-5.3334,6.9971,0;4.7711,-5.8496,0;-5.3695,4.3516,0;1.9433,-2.4046,0;3.2823,-3.5786,0;3.5948,-7.5927,0;1.5812,-4.476,0;-7.6222,1.9363,0;-7.9432,2.4923,0;-7.9459,3.3183,0;-7.6251,3.8757,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-5.2229,2.491,0;-5.5455,1.9359,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-6.9083,1.5211,0;-6.2632,4.2929,0;-5.2174,3.3234,0;-5.0792,.8828,0;-5.8459,.2408,0;-5.1415,.1785,0;-6.6237,5.5089,0;-7.268,6.2737,0;-6.5634,6.2134,0;-7.9725,6.3339,0;-8.7373,5.6896,0;-8.677,6.3942,0;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;-4.5591,5.1218,0;-5.4995,5.462,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;-8.093,4.9248,0;-.1934,-1.7924,0;-3.5346,6.8781,0;.3221,2.3928,0;

Duplicates CHEMBL5194828_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194828_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194828_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194828_p7.sdf

Formula	C₃₃H₅₄N₅O₄S₂
MW	648.94
InChIKey	SDQGUGUZVPIOBL-YPYDYXPKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	98
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	101
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.52
logP	7.3612
PSA	164.33
MR	185.738
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.1205
PM7_Total_Energy_ev	-7243.34783
PM7_Electronic_Energy_ev	-89782.9279
PM7_Dipole_Debye	19.33444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.349
PM7_LUMO_Energy_ev	-3.017
PM7_COSMO_Area_square_ang	571.99
PM7_COSMO_Volue_cubic_ang	845.79
PM7_Electron_Affinity_ev	3.017
PM7_Ionization_Energy_ev	10.349
PM7_Energy_Gap_ev	7.332
PM7_Global_Hardness_ev	3.666
PM7_Global_Softness_ev	0.27277686852154936
PM7_Chemical_Potential_ev	-6.683
PM7_Electronigativity_ev	6.683
PM7_Back_Donation_Energy_ev	-0.9165
PM7_Electrophilicity_ev	6.091446944899072
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]piperidin-1-ium-4-carboxamide
SMILES	c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CC[NH+](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)NCCCC[N@@H+]1CC[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)/p+1/fC33H54N5O4S2/h34,37-38H/q+1
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)/p+1/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:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-4.6892,6.2323,0;-7.4507,2.406,0;-7.4536,3.406,0;-.8675,.4975,0;.8675,.4975,0;-5.7156,2.4061,0;-.8675,1.5027,0;.8675,1.5027,0;;-6.5861,1.9035,0;-6.5831,3.9086,0;-5.7097,3.4112,0;-5.4625,.5618,0;-6.9458,5.8913,0;-8.3549,6.0118,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;-5.0293,5.2919,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-7.7106,5.247,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;0,2.0104,0;.2991,-1.706,0;-3.7047,6.4079,0;1.627,-.594,0;-5.3334,6.9971,0;4.7711,-5.8496,0;-5.3695,4.3516,0;1.9433,-2.4046,0;3.2823,-3.5786,0;3.5948,-7.5927,0;1.5812,-4.476,0;-7.6222,1.9363,0;-7.9432,2.4923,0;-7.9459,3.3183,0;-7.6251,3.8757,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-5.2229,2.491,0;-5.5455,1.9359,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-6.9083,1.5211,0;-6.2632,4.2929,0;-5.2174,3.3234,0;-5.0792,.8828,0;-5.8459,.2408,0;-5.1415,.1785,0;-6.6237,5.5089,0;-7.268,6.2737,0;-6.5634,6.2134,0;-7.9725,6.3339,0;-8.7373,5.6896,0;-8.677,6.3942,0;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;-4.5591,5.1218,0;-5.4995,5.462,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;-8.093,4.9248,0;-.1934,-1.7924,0;-3.5346,6.8781,0;.3221,2.3928,0;
Duplicates	CHEMBL5194828_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194828_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194828_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194828_p7.sdf