CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190353_t0 (2532559)

Formula C₂₉H₃₁N₅O₅S₂

MW 593.71

InChIKey BOCHBPYZXNYCJA-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 41

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 5.09

logP 6.4415

PSA 174.88

MR 158.868

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.50834

PM7_Total_Energy_ev -6737.76252

PM7_Electronic_Energy_ev -72489.77898

PM7_Dipole_Debye 9.25381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 512.25

PM7_COSMO_Volue_cubic_ang 685.52

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 3.0948492356352135

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

SMILES c1cc(ccc1c2cc(ccc2c3nc(=O)o[nH]3)C)C(C)N(c4nc(c(s4)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)CC1CC1)C)c1[nH]oc(=O)n1

InChI 1/C29H31N5O5S2/c1-16-4-13-23(26-31-29(36)39-32-26)24(14-16)21-9-7-20(8-10-21)17(2)34(15-19-5-6-19)28-30-25(18(3)40-28)27(35)33-41(37,38)22-11-12-22/h4,7-10,13-14,17,19,22H,5-6,11-12,15H2,1-3H3,(H,33,35)(H,31,32,36)/f/h32-33H

InChI_3D 1S/C29H31N5O5S2/c1-16-4-13-23(26-31-29(36)39-32-26)24(14-16)21-9-7-20(8-10-21)17(2)34(15-19-5-6-19)28-30-25(18(3)40-28)27(35)33-41(37,38)22-11-12-22/h4,7-10,13-14,17,19,22H,5-6,11-12,15H2,1-3H3,(H,33,35)(H,31,32,36)/t17-/m1/s1

AuxInfo 1/1/N:25,27,26,6,19,20,4,5,1,2,21,22,3,7,28,12,29,14,23,11,8,24,10,9,13,16,18,15,17,30,31,32,33,34,36,35,37,38,39,40,41/E:(5,6)(7,8)(9,10)(11,12)(37,38)/F:m/E:m/CRV:41.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7s8;s3d9;s4d5;s6d7;;d13;;s10;;s13;;s19;;s21;s19s20;s21s22;s12;s14;;s23;s11s27;s13d15;d16s17;s16;s18;s15s28s29;d17;d18;;;s17s32;s14s15;s24s33d37d38;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;s32;s33;/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;8.8002,.021,0;-.5889,-.8082,0;4.5547,4.144,0;4.0868,5.0278,0;-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;-1.2577,1.2606,0;3.0503,.0781,0;3.1874,2.4683,0;3.7204,.8204,0;1.0014,0,0;8.2992,-.8443,0;9.8857,-1.1813,0;-1.5832,-.7024,0;2.9782,1.4905,0;8.3919,.9338,0;-.1833,-1.7223,0;-1.3639,-2.0995,0;-2.9803,-.9218,0;9.7798,-.1823,0;.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;5.0305,4.2979,0;4.6239,3.6488,0;3.716,5.3632,0;4.4814,5.3348,0;-2.3054,-4.1042,0;-2.0931,-3.3683,0;-3.9759,-3.8358,0;-3.4441,-4.3869,0;3.0903,4.3679,0;-3.6519,-2.7056,0;7.6479,-5.4067,0;8.626,-5.6145,0;8.0331,-5.9997,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;3.4214,-.257,0;2.6792,.4132,0;2.7152,-.293,0;3.6763,2.3637,0;2.6984,2.5729,0;4.0555,1.1915,0;10.3187,-1.4313,0;-1.786,-.2453,0;

Duplicates CHEMBL5190353_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190353_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190353_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190353_t0.sdf

Formula	C₂₉H₃₁N₅O₅S₂
MW	593.71
InChIKey	BOCHBPYZXNYCJA-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	41
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	5.09
logP	6.4415
PSA	174.88
MR	158.868
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.50834
PM7_Total_Energy_ev	-6737.76252
PM7_Electronic_Energy_ev	-72489.77898
PM7_Dipole_Debye	9.25381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	512.25
PM7_COSMO_Volue_cubic_ang	685.52
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	3.0948492356352135
OPENEYE_Name	2-[cyclopropylmethyl-[(1~{R})-1-[4-[5-methyl-2-(5-oxo-2~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]ethyl]amino]-~{N}-cyclopropylsulfonyl-5-methyl-thiazole-4-carboxamide
SMILES	c1cc(ccc1c2cc(ccc2c3nc(=O)o[nH]3)C)C(C)N(c4nc(c(s4)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)CC1CC1)C)c1[nH]oc(=O)n1
InChI	1/C29H31N5O5S2/c1-16-4-13-23(26-31-29(36)39-32-26)24(14-16)21-9-7-20(8-10-21)17(2)34(15-19-5-6-19)28-30-25(18(3)40-28)27(35)33-41(37,38)22-11-12-22/h4,7-10,13-14,17,19,22H,5-6,11-12,15H2,1-3H3,(H,33,35)(H,31,32,36)/f/h32-33H
InChI_3D	1S/C29H31N5O5S2/c1-16-4-13-23(26-31-29(36)39-32-26)24(14-16)21-9-7-20(8-10-21)17(2)34(15-19-5-6-19)28-30-25(18(3)40-28)27(35)33-41(37,38)22-11-12-22/h4,7-10,13-14,17,19,22H,5-6,11-12,15H2,1-3H3,(H,33,35)(H,31,32,36)/t17-/m1/s1
AuxInfo	1/1/N:25,27,26,6,19,20,4,5,1,2,21,22,3,7,28,12,29,14,23,11,8,24,10,9,13,16,18,15,17,30,31,32,33,34,36,35,37,38,39,40,41/E:(5,6)(7,8)(9,10)(11,12)(37,38)/F:m/E:m/CRV:41.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7s8;s3d9;s4d5;s6d7;;d13;;s10;;s13;;s19;;s21;s19s20;s21s22;s12;s14;;s23;s11s27;s13d15;d16s17;s16;s18;s15s28s29;d17;d18;;;s17s32;s14s15;s24s33d37d38;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;s32;s33;/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;8.8002,.021,0;-.5889,-.8082,0;4.5547,4.144,0;4.0868,5.0278,0;-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;-1.2577,1.2606,0;3.0503,.0781,0;3.1874,2.4683,0;3.7204,.8204,0;1.0014,0,0;8.2992,-.8443,0;9.8857,-1.1813,0;-1.5832,-.7024,0;2.9782,1.4905,0;8.3919,.9338,0;-.1833,-1.7223,0;-1.3639,-2.0995,0;-2.9803,-.9218,0;9.7798,-.1823,0;.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;5.0305,4.2979,0;4.6239,3.6488,0;3.716,5.3632,0;4.4814,5.3348,0;-2.3054,-4.1042,0;-2.0931,-3.3683,0;-3.9759,-3.8358,0;-3.4441,-4.3869,0;3.0903,4.3679,0;-3.6519,-2.7056,0;7.6479,-5.4067,0;8.626,-5.6145,0;8.0331,-5.9997,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;3.4214,-.257,0;2.6792,.4132,0;2.7152,-.293,0;3.6763,2.3637,0;2.6984,2.5729,0;4.0555,1.1915,0;10.3187,-1.4313,0;-1.786,-.2453,0;
Duplicates	CHEMBL5190353_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190353_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190353_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190353_t0.sdf