CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187400_t1 (2529308)

Formula C₃₀H₃₃N₅O₅S₂

MW 607.74

InChIKey JEDXWCBSYBVUJP-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 2

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 5.45

logP 6.6955

PSA 174.88

MR 163.675

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.28287

PM7_Total_Energy_ev -6888.00613

PM7_Electronic_Energy_ev -76339.61138

PM7_Dipole_Debye 6.17589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 519.34

PM7_COSMO_Volue_cubic_ang 703.24

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -4.642

PM7_Electronigativity_ev 4.642

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 2.8248772941793394

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-ethyl-thiazole-4-carboxamide

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

Canonical_SMILES CCc1sc(nc1C(=O)NS(=O)(=O)C1CC1)N([C@@H](c1ccc(cc1)c1cc(C)ccc1c1noc(=O)[nH]1)C)CC1CC1

InChI 1/C30H33N5O5S2/c1-4-25-26(28(36)34-42(38,39)22-12-13-22)31-29(41-25)35(16-19-6-7-19)18(3)20-8-10-21(11-9-20)24-15-17(2)5-14-23(24)27-32-30(37)40-33-27/h5,8-11,14-15,18-19,22H,4,6-7,12-13,16H2,1-3H3,(H,34,36)(H,32,33,37)/f/h32,34H

InChI_3D 1S/C30H33N5O5S2/c1-4-25-26(28(36)34-42(38,39)22-12-13-22)31-29(41-25)35(16-19-6-7-19)18(3)20-8-10-21(11-9-20)24-15-17(2)5-14-23(24)27-32-30(37)40-33-27/h5,8-11,14-15,18-19,22H,4,6-7,12-13,16H2,1-3H3,(H,34,36)(H,32,33,37)/t18-/m1/s1

AuxInfo 1/1/N:26,25,27,28,6,19,20,4,5,1,2,21,22,3,7,29,12,30,23,11,8,24,10,9,14,13,16,18,15,17,31,32,33,34,35,37,36,38,39,40,41,42/E:(6,7)(8,9)(10,11)(12,13)(38,39)/F:m/E:m/CRV:42.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7s8;s3d9;s4d5;s6d7;;d13;;s10;;s13;;s19;;s21;s19s20;s21s22;s12;;;s14s26;s23;s11s27;s13d15;s16s17;d16;s18;s15s29s30;d17;d18;;;s17s33;s14s15;s24s34d38d39;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;s29;s29;s30;s32;s34;/rC:5.561,-2.0101,0;6.7237,-.7223,0;9.5077,-3.2328,0;4.8149,-1.3365,0;5.9775,-.0487,0;9.2988,-4.216,0;7.6017,-3.8555,0;6.5116,-1.6996,0;7.8105,-2.8723,0;8.7625,-2.5659,0;5.0194,-.3524,0;8.3447,-4.5324,0;;-.3065,.9519,0;1.3131,.9519,0;8.9703,-1.5877,0;9.7796,-.1871,0;-.5889,-.8082,0;2.6253,4.5568,0;3.4139,5.1717,0;-2.5081,-3.6472,0;-3.4786,-3.8881,0;3.5535,4.1796,0;-3.2026,-2.925,0;8.137,-5.5106,0;-2.2089,1.5692,0;3.0503,.0781,0;-1.2577,1.2606,0;3.1874,2.4683,0;3.7204,.8204,0;1.0014,0,0;9.8856,-1.1813,0;8.2991,-.8443,0;-1.5832,-.7024,0;2.9782,1.4905,0;10.5237,.481,0;-.1833,-1.7223,0;-1.3639,-2.0995,0;-2.9803,-.9218,0;8.802,.0254,0;.5007,1.5426,0;-2.1721,-1.5106,0;5.4571,-2.4992,0;7.1996,-.5691,0;9.983,-3.0775,0;4.3396,-1.4918,0;6.0836,.44,0;9.6714,-4.5495,0;7.1257,-4.0087,0;2.2542,4.8919,0;2.3597,4.1333,0;3.8895,5.3261,0;3.1795,5.6133,0;-2.3054,-4.1042,0;-2.0931,-3.3683,0;-3.9759,-3.8358,0;-3.4441,-4.3869,0;4.0532,4.1619,0;-3.6519,-2.7056,0;8.626,-5.6145,0;7.6479,-5.4067,0;8.0331,-5.9997,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;2.6792,.4132,0;3.4214,-.257,0;2.7152,-.293,0;-1.412,.785,0;-1.1034,1.7361,0;3.6763,2.3637,0;2.6984,2.5729,0;4.0555,1.1915,0;10.3187,-1.4312,0;-1.786,-.2453,0;

Duplicates CHEMBL5187400_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187400_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187400_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187400_t1.sdf

Formula	C₃₀H₃₃N₅O₅S₂
MW	607.74
InChIKey	JEDXWCBSYBVUJP-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	2
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	5.45
logP	6.6955
PSA	174.88
MR	163.675
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.28287
PM7_Total_Energy_ev	-6888.00613
PM7_Electronic_Energy_ev	-76339.61138
PM7_Dipole_Debye	6.17589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	519.34
PM7_COSMO_Volue_cubic_ang	703.24
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-4.642
PM7_Electronigativity_ev	4.642
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	2.8248772941793394
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-ethyl-thiazole-4-carboxamide
SMILES	c1cc(ccc1c2cc(ccc2c3[nH]c(=O)on3)C)C(C)N(c4nc(c(s4)CC)C(=O)NS(=O)(=O)C5CC5)CC6CC6
Canonical_SMILES	CCc1sc(nc1C(=O)NS(=O)(=O)C1CC1)N([C@@H](c1ccc(cc1)c1cc(C)ccc1c1noc(=O)[nH]1)C)CC1CC1
InChI	1/C30H33N5O5S2/c1-4-25-26(28(36)34-42(38,39)22-12-13-22)31-29(41-25)35(16-19-6-7-19)18(3)20-8-10-21(11-9-20)24-15-17(2)5-14-23(24)27-32-30(37)40-33-27/h5,8-11,14-15,18-19,22H,4,6-7,12-13,16H2,1-3H3,(H,34,36)(H,32,33,37)/f/h32,34H
InChI_3D	1S/C30H33N5O5S2/c1-4-25-26(28(36)34-42(38,39)22-12-13-22)31-29(41-25)35(16-19-6-7-19)18(3)20-8-10-21(11-9-20)24-15-17(2)5-14-23(24)27-32-30(37)40-33-27/h5,8-11,14-15,18-19,22H,4,6-7,12-13,16H2,1-3H3,(H,34,36)(H,32,33,37)/t18-/m1/s1
AuxInfo	1/1/N:26,25,27,28,6,19,20,4,5,1,2,21,22,3,7,29,12,30,23,11,8,24,10,9,14,13,16,18,15,17,31,32,33,34,35,37,36,38,39,40,41,42/E:(6,7)(8,9)(10,11)(12,13)(38,39)/F:m/E:m/CRV:42.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7s8;s3d9;s4d5;s6d7;;d13;;s10;;s13;;s19;;s21;s19s20;s21s22;s12;;;s14s26;s23;s11s27;s13d15;s16s17;d16;s18;s15s29s30;d17;d18;;;s17s33;s14s15;s24s34d38d39;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;s29;s29;s30;s32;s34;/rC:5.561,-2.0101,0;6.7237,-.7223,0;9.5077,-3.2328,0;4.8149,-1.3365,0;5.9775,-.0487,0;9.2988,-4.216,0;7.6017,-3.8555,0;6.5116,-1.6996,0;7.8105,-2.8723,0;8.7625,-2.5659,0;5.0194,-.3524,0;8.3447,-4.5324,0;;-.3065,.9519,0;1.3131,.9519,0;8.9703,-1.5877,0;9.7796,-.1871,0;-.5889,-.8082,0;2.6253,4.5568,0;3.4139,5.1717,0;-2.5081,-3.6472,0;-3.4786,-3.8881,0;3.5535,4.1796,0;-3.2026,-2.925,0;8.137,-5.5106,0;-2.2089,1.5692,0;3.0503,.0781,0;-1.2577,1.2606,0;3.1874,2.4683,0;3.7204,.8204,0;1.0014,0,0;9.8856,-1.1813,0;8.2991,-.8443,0;-1.5832,-.7024,0;2.9782,1.4905,0;10.5237,.481,0;-.1833,-1.7223,0;-1.3639,-2.0995,0;-2.9803,-.9218,0;8.802,.0254,0;.5007,1.5426,0;-2.1721,-1.5106,0;5.4571,-2.4992,0;7.1996,-.5691,0;9.983,-3.0775,0;4.3396,-1.4918,0;6.0836,.44,0;9.6714,-4.5495,0;7.1257,-4.0087,0;2.2542,4.8919,0;2.3597,4.1333,0;3.8895,5.3261,0;3.1795,5.6133,0;-2.3054,-4.1042,0;-2.0931,-3.3683,0;-3.9759,-3.8358,0;-3.4441,-4.3869,0;4.0532,4.1619,0;-3.6519,-2.7056,0;8.626,-5.6145,0;7.6479,-5.4067,0;8.0331,-5.9997,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;2.6792,.4132,0;3.4214,-.257,0;2.7152,-.293,0;-1.412,.785,0;-1.1034,1.7361,0;3.6763,2.3637,0;2.6984,2.5729,0;4.0555,1.1915,0;10.3187,-1.4312,0;-1.786,-.2453,0;
Duplicates	CHEMBL5187400_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187400_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187400_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187400_t1.sdf