CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199821 (2542818)

Formula C₃₀H₄₄N₆O₅S₃

MW 664.9

InChIKey VGVXLNIQWKWBGW-CGKGNVQZNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.45

logP 6.8427

PSA 208.45

MR 177.234

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.64994

PM7_Total_Energy_ev -7403.80826

PM7_Electronic_Energy_ev -86416.12207

PM7_Dipole_Debye 2.01165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 536.71

PM7_COSMO_Volue_cubic_ang 790.09

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 3.2250765550239233

OPENEYE_Name 1-[2-(1-adamantylcarbamoylamino)ethylsulfonyl]-~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]piperidine-4-carboxamide

SMILES c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CCN(CC3)S(=O)(=O)CCNC(=O)NC45CC6CC(C4)CC(C6)C5)C(C)(C)C

Canonical_SMILES O=C([C@@H]1CCN(CC1)S(=O)(=O)CCNC(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C

InChI 1/C30H44N6O5S3/c1-29(2,3)23-16-32-24(41-23)18-42-25-17-33-28(43-25)34-26(37)22-4-7-36(8-5-22)44(39,40)9-6-31-27(38)35-30-13-19-10-20(14-30)12-21(11-19)15-30/h16-17,19-22H,4-15,18H2,1-3H3,(H2,31,35,38)(H,33,34,37)/f/h31,34-35H

InChI_3D 1S/C30H44N6O5S3/c1-29(2,3)23-16-32-24(41-23)18-42-25-17-33-28(43-25)34-26(37)22-4-7-36(8-5-22)44(39,40)9-6-31-27(38)35-30-13-19-10-20(14-30)12-21(11-19)15-30/h16-17,19-22H,4-15,18H2,1-3H3,(H2,31,35,38)(H,33,34,37)/t19-,20+,21-,30-

AuxInfo 1/1/N:24,25,26,9,10,28,17,18,29,11,12,13,14,15,16,1,2,27,20,21,22,19,3,5,4,7,8,6,30,23,36,31,32,34,35,33,37,38,39,40,41,43,42,44/E:(1,2,3)(4,5)(7,8)(10,11,12)(13,14,15)(19,20,21)(39,40)/F:m/E:m/CRV:44.6/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;;;;;s9;s10;s7s9s10;s11s12s14;s11s13s15;s12s13s16;s14s15s16;;;;s5;;s28;s3s24s25s26;s1d5;s2d6;s17s18;s6s7;s8s23;s8s28;d7;d8;;;s3s5;s4s6;s4s27;s29s33d39d40;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s34;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;-.8675,.4975,0;.8675,.4975,0;-2.8902,10.6818,0;-3.9576,8.9204,0;-3.2496,8.8434,0;-2.1449,9.0714,0;-1.5698,9.0071,0;-2.5589,7.335,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.1363,9.6059,0;-2.5009,9.5063,0;-3.5059,7.8582,0;-1.7321,8.0104,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;0,5.0104,0;0,4.0104,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;0,2.0104,0;.2991,-1.706,0;-.866,7.5104,0;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;1.9433,-2.4046,0;3.2823,-3.5786,0;0,3.0104,0;3.5948,-7.5927,0;1.5812,-4.476,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.312,10.9503,0;-2.4958,10.9891,0;-4.3964,8.6808,0;-4.2389,9.3337,0;-3.7483,8.8074,0;-3.4435,9.3042,0;-2.0426,9.5608,0;-1.6466,9.1126,0;-1.3835,9.4711,0;-1.0882,8.873,0;-2.1961,6.9909,0;-2.8542,6.9315,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-3.5625,9.8673,0;-2.1182,9.8281,0;-3.8771,7.5233,0;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;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;-.1934,-1.7924,0;-.433,7.7604,0;.433,6.2604,0;

Duplicates CHEMBL5199821

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199821.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199821.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199821.sdf

Formula	C₃₀H₄₄N₆O₅S₃
MW	664.9
InChIKey	VGVXLNIQWKWBGW-CGKGNVQZNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.45
logP	6.8427
PSA	208.45
MR	177.234
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.64994
PM7_Total_Energy_ev	-7403.80826
PM7_Electronic_Energy_ev	-86416.12207
PM7_Dipole_Debye	2.01165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	536.71
PM7_COSMO_Volue_cubic_ang	790.09
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	3.2250765550239233
OPENEYE_Name	1-[2-(1-adamantylcarbamoylamino)ethylsulfonyl]-~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]piperidine-4-carboxamide
SMILES	c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CCN(CC3)S(=O)(=O)CCNC(=O)NC45CC6CC(C4)CC(C6)C5)C(C)(C)C
Canonical_SMILES	O=C([C@@H]1CCN(CC1)S(=O)(=O)CCNC(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C
InChI	1/C30H44N6O5S3/c1-29(2,3)23-16-32-24(41-23)18-42-25-17-33-28(43-25)34-26(37)22-4-7-36(8-5-22)44(39,40)9-6-31-27(38)35-30-13-19-10-20(14-30)12-21(11-19)15-30/h16-17,19-22H,4-15,18H2,1-3H3,(H2,31,35,38)(H,33,34,37)/f/h31,34-35H
InChI_3D	1S/C30H44N6O5S3/c1-29(2,3)23-16-32-24(41-23)18-42-25-17-33-28(43-25)34-26(37)22-4-7-36(8-5-22)44(39,40)9-6-31-27(38)35-30-13-19-10-20(14-30)12-21(11-19)15-30/h16-17,19-22H,4-15,18H2,1-3H3,(H2,31,35,38)(H,33,34,37)/t19-,20+,21-,30-
AuxInfo	1/1/N:24,25,26,9,10,28,17,18,29,11,12,13,14,15,16,1,2,27,20,21,22,19,3,5,4,7,8,6,30,23,36,31,32,34,35,33,37,38,39,40,41,43,42,44/E:(1,2,3)(4,5)(7,8)(10,11,12)(13,14,15)(19,20,21)(39,40)/F:m/E:m/CRV:44.6/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;;;;;s9;s10;s7s9s10;s11s12s14;s11s13s15;s12s13s16;s14s15s16;;;;s5;;s28;s3s24s25s26;s1d5;s2d6;s17s18;s6s7;s8s23;s8s28;d7;d8;;;s3s5;s4s6;s4s27;s29s33d39d40;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s34;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;-.8675,.4975,0;.8675,.4975,0;-2.8902,10.6818,0;-3.9576,8.9204,0;-3.2496,8.8434,0;-2.1449,9.0714,0;-1.5698,9.0071,0;-2.5589,7.335,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.1363,9.6059,0;-2.5009,9.5063,0;-3.5059,7.8582,0;-1.7321,8.0104,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;0,5.0104,0;0,4.0104,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;0,2.0104,0;.2991,-1.706,0;-.866,7.5104,0;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;1.9433,-2.4046,0;3.2823,-3.5786,0;0,3.0104,0;3.5948,-7.5927,0;1.5812,-4.476,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.312,10.9503,0;-2.4958,10.9891,0;-4.3964,8.6808,0;-4.2389,9.3337,0;-3.7483,8.8074,0;-3.4435,9.3042,0;-2.0426,9.5608,0;-1.6466,9.1126,0;-1.3835,9.4711,0;-1.0882,8.873,0;-2.1961,6.9909,0;-2.8542,6.9315,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-3.5625,9.8673,0;-2.1182,9.8281,0;-3.8771,7.5233,0;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;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;-.1934,-1.7924,0;-.433,7.7604,0;.433,6.2604,0;
Duplicates	CHEMBL5199821
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199821.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199821.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199821.sdf