CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186803_t1 (2528668)

Formula C₃₁H₃₅N₅O₅S₂

MW 621.77

InChIKey ZQXFVAAMZUPSAF-BEFZCSJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.88

logP 7.2565

PSA 174.88

MR 168.482

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.60489

PM7_Total_Energy_ev -7037.94599

PM7_Electronic_Energy_ev -79704.27595

PM7_Dipole_Debye 6.00941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.446

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 531.94

PM7_COSMO_Volue_cubic_ang 726.47

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 8.446

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 2.756649622690606

OPENEYE_Name 2-[cyclopropylmethyl-[(1~{R})-1-[4-[5-methyl-2-(5-oxo-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]ethyl]amino]-~{N}-cyclopropylsulfonyl-5-isopropyl-thiazole-4-carboxamide

SMILES c1cc(ccc1c2cc(ccc2c3[nH]c(=O)on3)C)C(C)N(c4nc(c(s4)C(C)C)C(=O)NS(=O)(=O)C5CC5)CC6CC6

Canonical_SMILES Cc1ccc(c(c1)c1ccc(cc1)[C@H](N(c1sc(c(n1)C(=O)NS(=O)(=O)C1CC1)C(C)C)CC1CC1)C)c1noc(=O)[nH]1

InChI 1/C31H35N5O5S2/c1-17(2)27-26(29(37)35-43(39,40)23-12-13-23)32-30(42-27)36(16-20-6-7-20)19(4)21-8-10-22(11-9-21)25-15-18(3)5-14-24(25)28-33-31(38)41-34-28/h5,8-11,14-15,17,19-20,23H,6-7,12-13,16H2,1-4H3,(H,35,37)(H,33,34,38)/f/h33,35H

InChI_3D 1S/C31H35N5O5S2/c1-17(2)27-26(29(37)35-43(39,40)23-12-13-23)32-30(42-27)36(16-20-6-7-20)19(4)21-8-10-22(11-9-21)25-15-18(3)5-14-24(25)28-33-31(38)41-34-28/h5,8-11,14-15,17,19-20,23H,6-7,12-13,16H2,1-4H3,(H,35,37)(H,33,34,38)/t19-/m1/s1

AuxInfo 1/1/N:27,28,25,26,6,19,20,4,5,1,2,21,22,3,7,29,31,12,30,23,11,8,24,10,9,13,14,16,18,15,17,32,33,34,35,36,38,37,39,40,41,42,43/E:(1,2)(6,7)(8,9)(10,11)(12,13)(39,40)/F:m/E:m/CRV:43.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7s8;s3d9;s4d5;s6d7;;d13;;s10;;s13;;s19;;s21;s19s20;s21s22;s12;;;;s23;s11s26;s14s27s28;s13d15;s16s17;d16;s18;s15s29s30;d17;d18;;;s17s34;s14s15;s24s35d39d40;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s33;s35;/rC:6.7237,-.7223,0;5.561,-2.0101,0;8.3421,-4.5238,0;5.9775,-.0487,0;4.8149,-1.3365,0;9.299,-4.2159,0;8.7674,-2.5643,0;6.5116,-1.6996,0;7.8105,-2.8723,0;7.6028,-3.8505,0;5.0194,-.3524,0;9.5165,-3.2345,0;;-.3065,.9519,0;1.3131,.9519,0;6.6508,-4.1568,0;5.3399,-5.1046,0;-.5889,-.8082,0;2.6253,4.5568,0;3.4139,5.1717,0;-2.7029,-3.5052,0;-2.6348,-4.5029,0;3.5535,4.1796,0;-1.8027,-3.945,0;10.4684,-2.9282,0;3.0503,.0781,0;-2.2089,1.5692,0;-.949,2.2117,0;3.1874,2.4683,0;3.7204,.8204,0;-1.2577,1.2606,0;1.0014,0,0;6.3399,-5.1088,0;5.8429,-3.5649,0;-.1833,-1.7223,0;2.9782,1.4905,0;4.7512,-5.913,0;-1.5832,-.7024,0;-1.5804,-1.9417,0;.036,-3.1194,0;5.029,-4.1538,0;.5007,1.5426,0;-.7722,-2.5306,0;7.1996,-.5691,0;5.4571,-2.4992,0;8.2361,-5.0125,0;6.0836,.44,0;4.3396,-1.4918,0;9.6686,-4.5525,0;8.8713,-2.0752,0;2.2542,4.8919,0;2.3597,4.1333,0;3.8895,5.3261,0;3.1795,5.6133,0;-3.2001,-3.4523,0;-2.5646,-3.0247,0;-2.4326,-4.9602,0;-3.1202,-4.6229,0;4.0532,4.1619,0;-1.4561,-4.3054,0;10.3152,-2.4522,0;10.6216,-3.4041,0;10.9443,-2.775,0;2.6792,.4132,0;3.4214,-.257,0;2.7152,-.293,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-2.6844,1.7235,0;-1.4246,2.3661,0;-.4734,2.0574,0;-.7947,2.6873,0;3.6763,2.3637,0;2.6984,2.5729,0;4.0555,1.1915,0;-1.412,.785,0;6.6326,-5.5142,0;.3139,-1.7752,0;

Duplicates CHEMBL5186803_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186803_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186803_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186803_t1.sdf

Formula	C₃₁H₃₅N₅O₅S₂
MW	621.77
InChIKey	ZQXFVAAMZUPSAF-BEFZCSJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.88
logP	7.2565
PSA	174.88
MR	168.482
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.60489
PM7_Total_Energy_ev	-7037.94599
PM7_Electronic_Energy_ev	-79704.27595
PM7_Dipole_Debye	6.00941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.446
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	531.94
PM7_COSMO_Volue_cubic_ang	726.47
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	8.446
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	2.756649622690606
OPENEYE_Name	2-[cyclopropylmethyl-[(1~{R})-1-[4-[5-methyl-2-(5-oxo-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]ethyl]amino]-~{N}-cyclopropylsulfonyl-5-isopropyl-thiazole-4-carboxamide
SMILES	c1cc(ccc1c2cc(ccc2c3[nH]c(=O)on3)C)C(C)N(c4nc(c(s4)C(C)C)C(=O)NS(=O)(=O)C5CC5)CC6CC6
Canonical_SMILES	Cc1ccc(c(c1)c1ccc(cc1)[C@H](N(c1sc(c(n1)C(=O)NS(=O)(=O)C1CC1)C(C)C)CC1CC1)C)c1noc(=O)[nH]1
InChI	1/C31H35N5O5S2/c1-17(2)27-26(29(37)35-43(39,40)23-12-13-23)32-30(42-27)36(16-20-6-7-20)19(4)21-8-10-22(11-9-21)25-15-18(3)5-14-24(25)28-33-31(38)41-34-28/h5,8-11,14-15,17,19-20,23H,6-7,12-13,16H2,1-4H3,(H,35,37)(H,33,34,38)/f/h33,35H
InChI_3D	1S/C31H35N5O5S2/c1-17(2)27-26(29(37)35-43(39,40)23-12-13-23)32-30(42-27)36(16-20-6-7-20)19(4)21-8-10-22(11-9-21)25-15-18(3)5-14-24(25)28-33-31(38)41-34-28/h5,8-11,14-15,17,19-20,23H,6-7,12-13,16H2,1-4H3,(H,35,37)(H,33,34,38)/t19-/m1/s1
AuxInfo	1/1/N:27,28,25,26,6,19,20,4,5,1,2,21,22,3,7,29,31,12,30,23,11,8,24,10,9,13,14,16,18,15,17,32,33,34,35,36,38,37,39,40,41,42,43/E:(1,2)(6,7)(8,9)(10,11)(12,13)(39,40)/F:m/E:m/CRV:43.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7s8;s3d9;s4d5;s6d7;;d13;;s10;;s13;;s19;;s21;s19s20;s21s22;s12;;;;s23;s11s26;s14s27s28;s13d15;s16s17;d16;s18;s15s29s30;d17;d18;;;s17s34;s14s15;s24s35d39d40;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s33;s35;/rC:6.7237,-.7223,0;5.561,-2.0101,0;8.3421,-4.5238,0;5.9775,-.0487,0;4.8149,-1.3365,0;9.299,-4.2159,0;8.7674,-2.5643,0;6.5116,-1.6996,0;7.8105,-2.8723,0;7.6028,-3.8505,0;5.0194,-.3524,0;9.5165,-3.2345,0;;-.3065,.9519,0;1.3131,.9519,0;6.6508,-4.1568,0;5.3399,-5.1046,0;-.5889,-.8082,0;2.6253,4.5568,0;3.4139,5.1717,0;-2.7029,-3.5052,0;-2.6348,-4.5029,0;3.5535,4.1796,0;-1.8027,-3.945,0;10.4684,-2.9282,0;3.0503,.0781,0;-2.2089,1.5692,0;-.949,2.2117,0;3.1874,2.4683,0;3.7204,.8204,0;-1.2577,1.2606,0;1.0014,0,0;6.3399,-5.1088,0;5.8429,-3.5649,0;-.1833,-1.7223,0;2.9782,1.4905,0;4.7512,-5.913,0;-1.5832,-.7024,0;-1.5804,-1.9417,0;.036,-3.1194,0;5.029,-4.1538,0;.5007,1.5426,0;-.7722,-2.5306,0;7.1996,-.5691,0;5.4571,-2.4992,0;8.2361,-5.0125,0;6.0836,.44,0;4.3396,-1.4918,0;9.6686,-4.5525,0;8.8713,-2.0752,0;2.2542,4.8919,0;2.3597,4.1333,0;3.8895,5.3261,0;3.1795,5.6133,0;-3.2001,-3.4523,0;-2.5646,-3.0247,0;-2.4326,-4.9602,0;-3.1202,-4.6229,0;4.0532,4.1619,0;-1.4561,-4.3054,0;10.3152,-2.4522,0;10.6216,-3.4041,0;10.9443,-2.775,0;2.6792,.4132,0;3.4214,-.257,0;2.7152,-.293,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-2.6844,1.7235,0;-1.4246,2.3661,0;-.4734,2.0574,0;-.7947,2.6873,0;3.6763,2.3637,0;2.6984,2.5729,0;4.0555,1.1915,0;-1.412,.785,0;6.6326,-5.5142,0;.3139,-1.7752,0;
Duplicates	CHEMBL5186803_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186803_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186803_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186803_t1.sdf