CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199589_t1 (2542571)

Formula C₂₉H₃₀ClN₅O₅S₂

MW 628.16

InChIKey VQPAAKXRJGBDAO-RPGFEBOUNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 11

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 5.8

logP 7.1766

PSA 174.88

MR 163.757

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.52462

PM7_Total_Energy_ev -6990.98923

PM7_Electronic_Energy_ev -76141.41254

PM7_Dipole_Debye 12.91659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 509.95

PM7_COSMO_Volue_cubic_ang 715.02

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.25

PM7_Global_Hardness_ev 3.625

PM7_Global_Softness_ev 0.27586206896551724

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -0.90625

PM7_Electrophilicity_ev 3.3714670344827584

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

SMILES c1cc(ccc1c2cc(ccc2c3[nH]c(=O)on3)Cl)C(C)N(c4nc(c(s4)C)C(=O)NS(=O)(=O)C5(CC5)C)CC6CC6

Canonical_SMILES Clc1ccc(c(c1)c1ccc(cc1)[C@H](N(c1sc(c(n1)C(=O)NS(=O)(=O)C1(C)CC1)C)CC1CC1)C)c1noc(=O)[nH]1

InChI 1/C29H30ClN5O5S2/c1-16(19-6-8-20(9-7-19)23-14-21(30)10-11-22(23)25-32-28(37)40-33-25)35(15-18-4-5-18)27-31-24(17(2)41-27)26(36)34-42(38,39)29(3)12-13-29/h6-11,14,16,18H,4-5,12-13,15H2,1-3H3,(H,34,36)(H,32,33,37)/f/h32,34H

InChI_3D 1S/C29H30ClN5O5S2/c1-16(19-6-8-20(9-7-19)23-14-21(30)10-11-22(23)25-32-28(37)40-33-25)35(15-18-4-5-18)27-31-24(17(2)41-27)26(36)34-42(38,39)29(3)12-13-29/h6-11,14,16,18H,4-5,12-13,15H2,1-3H3,(H,34,36)(H,32,33,37)/t16-/m1/s1

AuxInfo 1/1/N:27,25,26,19,20,4,5,1,2,6,3,21,22,7,28,29,14,23,11,8,12,10,9,13,16,18,15,17,24,42,30,31,32,33,34,36,35,37,38,39,40,41/E:(4,5)(6,7)(8,9)(12,13)(38,39)/F:m/E:m/CRV:42.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7s8;s3d9;s4d5;s6d7;;d13;;s10;;s13;;s19;;s21;s19s20;s21s22;s14;s24;;s23;s11s27;s13d15;s16s17;d16;s18;s15s28s29;d17;d18;;;s17s32;s14s15;s24s33d37d38;s12;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s31;s33;/rC:3.0217,5.8405,0;4.7183,5.4775,0;5.5047,9.1429,0;2.8114,4.8576,0;4.508,4.4946,0;4.7596,9.8176,0;3.5951,8.5315,0;3.9741,6.1455,0;4.3402,7.8568,0;5.2913,8.1659,0;3.5535,4.1796,0;3.801,9.5153,0;;-.3065,.9519,0;1.3131,.9519,0;6.0325,7.4948,0;7.5088,6.8334,0;-.5889,-.8082,0;5.8101,.2629,0;5.9483,-.7276,0;-3.5931,-2.8768,0;-3.6612,-1.8791,0;5.0194,-.3524,0;-2.761,-2.3189,0;-1.2577,1.2606,0;-1.5479,-3.5802,0;2.2095,2.6776,0;3.7204,.8204,0;3.1874,2.4683,0;1.0014,0,0;7.0125,7.7014,0;5.9239,6.4991,0;-1.5832,-.7024,0;2.9782,1.4905,0;8.5032,6.7277,0;-.1833,-1.7223,0;-1.3639,-2.0995,0;-2.9803,-.9218,0;6.8408,6.0887,0;.5007,1.5426,0;-2.1721,-1.5106,0;3.0597,10.1865,0;2.6511,6.1761,0;5.1938,5.6321,0;5.9809,9.2954,0;2.3352,4.7051,0;4.8801,4.1606,0;4.8663,10.3061,0;3.1196,8.3769,0;6.2859,.4167,0;5.5761,.7047,0;5.8443,-1.2166,0;6.448,-.7453,0;-4.0785,-2.9968,0;-3.3908,-3.3341,0;-3.5229,-1.3986,0;-4.1584,-1.8262,0;4.7542,-.7762,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-1.9083,-3.9268,0;-1.1875,-3.2336,0;-1.2013,-3.9406,0;2.3141,3.1665,0;2.1049,2.1886,0;1.7206,2.7822,0;4.0555,1.1915,0;3.3854,.4492,0;3.6763,2.3637,0;7.2172,8.1576,0;-1.786,-.2453,0;

Duplicates CHEMBL5199589_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199589_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199589_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199589_t1.sdf

Formula	C₂₉H₃₀ClN₅O₅S₂
MW	628.16
InChIKey	VQPAAKXRJGBDAO-RPGFEBOUNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	11
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	5.8
logP	7.1766
PSA	174.88
MR	163.757
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.52462
PM7_Total_Energy_ev	-6990.98923
PM7_Electronic_Energy_ev	-76141.41254
PM7_Dipole_Debye	12.91659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	509.95
PM7_COSMO_Volue_cubic_ang	715.02
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.25
PM7_Global_Hardness_ev	3.625
PM7_Global_Softness_ev	0.27586206896551724
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-0.90625
PM7_Electrophilicity_ev	3.3714670344827584
OPENEYE_Name	2-[[(1~{R})-1-[4-[5-chloro-2-(5-oxo-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]ethyl]-(cyclopropylmethyl)amino]-5-methyl-~{N}-(1-methylcyclopropyl)sulfonyl-thiazole-4-carboxamide
SMILES	c1cc(ccc1c2cc(ccc2c3[nH]c(=O)on3)Cl)C(C)N(c4nc(c(s4)C)C(=O)NS(=O)(=O)C5(CC5)C)CC6CC6
Canonical_SMILES	Clc1ccc(c(c1)c1ccc(cc1)[C@H](N(c1sc(c(n1)C(=O)NS(=O)(=O)C1(C)CC1)C)CC1CC1)C)c1noc(=O)[nH]1
InChI	1/C29H30ClN5O5S2/c1-16(19-6-8-20(9-7-19)23-14-21(30)10-11-22(23)25-32-28(37)40-33-25)35(15-18-4-5-18)27-31-24(17(2)41-27)26(36)34-42(38,39)29(3)12-13-29/h6-11,14,16,18H,4-5,12-13,15H2,1-3H3,(H,34,36)(H,32,33,37)/f/h32,34H
InChI_3D	1S/C29H30ClN5O5S2/c1-16(19-6-8-20(9-7-19)23-14-21(30)10-11-22(23)25-32-28(37)40-33-25)35(15-18-4-5-18)27-31-24(17(2)41-27)26(36)34-42(38,39)29(3)12-13-29/h6-11,14,16,18H,4-5,12-13,15H2,1-3H3,(H,34,36)(H,32,33,37)/t16-/m1/s1
AuxInfo	1/1/N:27,25,26,19,20,4,5,1,2,6,3,21,22,7,28,29,14,23,11,8,12,10,9,13,16,18,15,17,24,42,30,31,32,33,34,36,35,37,38,39,40,41/E:(4,5)(6,7)(8,9)(12,13)(38,39)/F:m/E:m/CRV:42.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7s8;s3d9;s4d5;s6d7;;d13;;s10;;s13;;s19;;s21;s19s20;s21s22;s14;s24;;s23;s11s27;s13d15;s16s17;d16;s18;s15s28s29;d17;d18;;;s17s32;s14s15;s24s33d37d38;s12;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s31;s33;/rC:3.0217,5.8405,0;4.7183,5.4775,0;5.5047,9.1429,0;2.8114,4.8576,0;4.508,4.4946,0;4.7596,9.8176,0;3.5951,8.5315,0;3.9741,6.1455,0;4.3402,7.8568,0;5.2913,8.1659,0;3.5535,4.1796,0;3.801,9.5153,0;;-.3065,.9519,0;1.3131,.9519,0;6.0325,7.4948,0;7.5088,6.8334,0;-.5889,-.8082,0;5.8101,.2629,0;5.9483,-.7276,0;-3.5931,-2.8768,0;-3.6612,-1.8791,0;5.0194,-.3524,0;-2.761,-2.3189,0;-1.2577,1.2606,0;-1.5479,-3.5802,0;2.2095,2.6776,0;3.7204,.8204,0;3.1874,2.4683,0;1.0014,0,0;7.0125,7.7014,0;5.9239,6.4991,0;-1.5832,-.7024,0;2.9782,1.4905,0;8.5032,6.7277,0;-.1833,-1.7223,0;-1.3639,-2.0995,0;-2.9803,-.9218,0;6.8408,6.0887,0;.5007,1.5426,0;-2.1721,-1.5106,0;3.0597,10.1865,0;2.6511,6.1761,0;5.1938,5.6321,0;5.9809,9.2954,0;2.3352,4.7051,0;4.8801,4.1606,0;4.8663,10.3061,0;3.1196,8.3769,0;6.2859,.4167,0;5.5761,.7047,0;5.8443,-1.2166,0;6.448,-.7453,0;-4.0785,-2.9968,0;-3.3908,-3.3341,0;-3.5229,-1.3986,0;-4.1584,-1.8262,0;4.7542,-.7762,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-1.9083,-3.9268,0;-1.1875,-3.2336,0;-1.2013,-3.9406,0;2.3141,3.1665,0;2.1049,2.1886,0;1.7206,2.7822,0;4.0555,1.1915,0;3.3854,.4492,0;3.6763,2.3637,0;7.2172,8.1576,0;-1.786,-.2453,0;
Duplicates	CHEMBL5199589_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199589_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199589_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199589_t1.sdf