CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112257_s0_p0 (13420)

Formula C₃₇H₄₉N₅O₄S

MW 659.89

InChIKey SUVMGYUHKSTITP-SQBIMTKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 100

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.2

logP 4.2464

PSA 143.33

MR 194.342

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.9179

PM7_Total_Energy_ev -7495.87655

PM7_Electronic_Energy_ev -87170.41756

PM7_Dipole_Debye 5.76762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.231

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 639.29

PM7_COSMO_Volue_cubic_ang 829.96

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 8.231

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -4.2095

PM7_Electronigativity_ev 4.2095

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 2.203144380206391

OPENEYE_Name (1~{S},2~{R},4~{S})-1-[(2~{S},4~{R})-4-benzyl-2-hydroxy-5-[[(1~{R},2~{R})-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-~{N}-~{tert}-butyl-4-[(2-methylsulfanyl-3-pyridyl)methyl]piperazine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NC2c3ccccc3CC2O)CC(CN4CCN(CC4C(=O)NC(C)(C)C)Cc5cccnc5SC)O

Canonical_SMILES CSc1ncccc1CN1CCN([C@H](C1)C(=O)NC(C)(C)C)C[C@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O

InChI 1/C37H49N5O4S/c1-37(2,3)40-35(46)31-24-41(22-27-14-10-16-38-36(27)47-4)17-18-42(31)23-29(43)20-28(19-25-11-6-5-7-12-25)34(45)39-33-30-15-9-8-13-26(30)21-32(33)44/h5-16,28-29,31-33,43-44H,17-24H2,1-4H3,(H,39,45)(H,40,46)/f/h39-40H

InChI_3D 1S/C37H49N5O4S/c1-37(2,3)40-35(46)31-24-41(22-27-14-10-16-38-36(27)47-4)17-18-42(31)23-29(43)20-28(19-25-11-6-5-7-12-25)34(45)39-33-30-15-9-8-13-26(30)21-32(33)44/h5-16,28-29,31-33,43-44H,17-24H2,1-4H3,(H,39,45)(H,40,46)/t28-,29+,31-,32-,33-/m1/s1

AuxInfo 1/1/N:27,28,29,30,1,4,5,2,3,6,9,10,7,11,8,12,21,22,31,33,20,32,34,23,15,13,16,35,36,14,25,26,24,19,18,17,37,38,42,41,39,40,46,45,44,43,47/E:(1,2,3)(6,7)(11,12)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4;d5;d6;s6;d7;d8s13;d9s10;s11;d16;;;s13;;s21;;s14;s18s23;s20s24;;;;;s15;s16;;;s19s31s33;s33s34;s27s28s29;d12s17;s21s23s32;s22s25s34;s18s37;s19s24;d18;d19;s26;s36;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s41;s42;s45;s46;/rC:11.9179,-5.9038,0;4.747,-8.9637,0;5.7528,-8.9651,0;11.9222,-4.9038,0;11.0526,-6.4051,0;-.8675,.4975,0;4.2404,-8.0949,0;6.252,-8.0978,0;11.0524,-4.3999,0;10.1828,-5.9012,0;;-.8675,1.5027,0;4.7495,-7.2277,0;5.7566,-7.2291,0;10.1783,-4.8961,0;.8675,.4975,0;.8675,1.5027,0;6.0573,-.8074,0;7.9464,-4.7589,0;4.4398,-6.2694,0;2.5939,-1.505,0;3.4636,-2.0088,0;3.4635,-.0039,0;6.0692,-6.2717,0;4.3332,-.5077,0;5.2553,-5.6786,0;6.0097,1.8379,0;5.4151,.5547,0;7.2928,1.2433,0;1.7379,3.0001,0;9.313,-4.3949,0;1.7328,-.0038,0;7.5824,-3.3923,0;5.8518,-2.3898,0;8.4477,-3.8936,0;6.7171,-2.8911,0;6.354,.899,0;0,2.0104,0;2.5981,-.505,0;4.3375,-1.5126,0;6.6983,-.0398,0;6.9464,-4.7574,0;6.4016,-1.7463,0;8.4452,-5.6256,0;4.086,-4.3765,0;7.2184,-2.0258,0;1.735,2.0001,0;12.3505,-6.1545,0;4.4977,-9.397,0;6.0028,-9.3981,0;12.356,-4.6551,0;11.0526,-6.9051,0;-1.3001,.2469,0;3.7404,-8.0942,0;6.752,-8.0988,0;11.0546,-3.9,0;9.7501,-6.1519,0;0,-.5,0;-1.3012,1.7514,0;3.9828,-6.4721,0;4.1904,-5.8361,0;2.1018,-1.4166,0;2.4218,-1.9744,0;3.1409,-2.3907,0;3.783,-2.3935,0;3.7851,.379,0;3.1419,.379,0;6.5257,-6.4758,0;4.504,-.0378,0;5.5904,-5.3075,0;6.4791,2.01,0;5.5403,1.6658,0;5.8376,2.3073,0;5.243,1.0242,0;5.5872,.0853,0;4.9457,.3826,0;7.465,.7739,0;7.1207,1.7127,0;7.7623,1.4154,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;9.5636,-3.9622,0;9.0624,-4.8275,0;1.4822,-.4364,0;1.9834,.4289,0;7.833,-2.9597,0;7.3318,-3.825,0;6.1024,-1.9572,0;5.6012,-2.8225,0;8.6983,-3.4609,0;6.4665,-3.3237,0;7.1909,-.1255,0;6.6971,-4.3241,0;4.2412,-3.9012,0;7.7184,-2.0265,0;

Duplicates CHEMBL112257_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112257_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112257_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112257_s0_p0.sdf

Formula	C₃₇H₄₉N₅O₄S
MW	659.89
InChIKey	SUVMGYUHKSTITP-SQBIMTKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	100
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.2
logP	4.2464
PSA	143.33
MR	194.342
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.9179
PM7_Total_Energy_ev	-7495.87655
PM7_Electronic_Energy_ev	-87170.41756
PM7_Dipole_Debye	5.76762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.231
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	639.29
PM7_COSMO_Volue_cubic_ang	829.96
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	8.231
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-4.2095
PM7_Electronigativity_ev	4.2095
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	2.203144380206391
OPENEYE_Name	(1~{S},2~{R},4~{S})-1-[(2~{S},4~{R})-4-benzyl-2-hydroxy-5-[[(1~{R},2~{R})-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-~{N}-~{tert}-butyl-4-[(2-methylsulfanyl-3-pyridyl)methyl]piperazine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NC2c3ccccc3CC2O)CC(CN4CCN(CC4C(=O)NC(C)(C)C)Cc5cccnc5SC)O
Canonical_SMILES	CSc1ncccc1CN1CCN([C@H](C1)C(=O)NC(C)(C)C)C[C@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O
InChI	1/C37H49N5O4S/c1-37(2,3)40-35(46)31-24-41(22-27-14-10-16-38-36(27)47-4)17-18-42(31)23-29(43)20-28(19-25-11-6-5-7-12-25)34(45)39-33-30-15-9-8-13-26(30)21-32(33)44/h5-16,28-29,31-33,43-44H,17-24H2,1-4H3,(H,39,45)(H,40,46)/f/h39-40H
InChI_3D	1S/C37H49N5O4S/c1-37(2,3)40-35(46)31-24-41(22-27-14-10-16-38-36(27)47-4)17-18-42(31)23-29(43)20-28(19-25-11-6-5-7-12-25)34(45)39-33-30-15-9-8-13-26(30)21-32(33)44/h5-16,28-29,31-33,43-44H,17-24H2,1-4H3,(H,39,45)(H,40,46)/t28-,29+,31-,32-,33-/m1/s1
AuxInfo	1/1/N:27,28,29,30,1,4,5,2,3,6,9,10,7,11,8,12,21,22,31,33,20,32,34,23,15,13,16,35,36,14,25,26,24,19,18,17,37,38,42,41,39,40,46,45,44,43,47/E:(1,2,3)(6,7)(11,12)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4;d5;d6;s6;d7;d8s13;d9s10;s11;d16;;;s13;;s21;;s14;s18s23;s20s24;;;;;s15;s16;;;s19s31s33;s33s34;s27s28s29;d12s17;s21s23s32;s22s25s34;s18s37;s19s24;d18;d19;s26;s36;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s41;s42;s45;s46;/rC:11.9179,-5.9038,0;4.747,-8.9637,0;5.7528,-8.9651,0;11.9222,-4.9038,0;11.0526,-6.4051,0;-.8675,.4975,0;4.2404,-8.0949,0;6.252,-8.0978,0;11.0524,-4.3999,0;10.1828,-5.9012,0;;-.8675,1.5027,0;4.7495,-7.2277,0;5.7566,-7.2291,0;10.1783,-4.8961,0;.8675,.4975,0;.8675,1.5027,0;6.0573,-.8074,0;7.9464,-4.7589,0;4.4398,-6.2694,0;2.5939,-1.505,0;3.4636,-2.0088,0;3.4635,-.0039,0;6.0692,-6.2717,0;4.3332,-.5077,0;5.2553,-5.6786,0;6.0097,1.8379,0;5.4151,.5547,0;7.2928,1.2433,0;1.7379,3.0001,0;9.313,-4.3949,0;1.7328,-.0038,0;7.5824,-3.3923,0;5.8518,-2.3898,0;8.4477,-3.8936,0;6.7171,-2.8911,0;6.354,.899,0;0,2.0104,0;2.5981,-.505,0;4.3375,-1.5126,0;6.6983,-.0398,0;6.9464,-4.7574,0;6.4016,-1.7463,0;8.4452,-5.6256,0;4.086,-4.3765,0;7.2184,-2.0258,0;1.735,2.0001,0;12.3505,-6.1545,0;4.4977,-9.397,0;6.0028,-9.3981,0;12.356,-4.6551,0;11.0526,-6.9051,0;-1.3001,.2469,0;3.7404,-8.0942,0;6.752,-8.0988,0;11.0546,-3.9,0;9.7501,-6.1519,0;0,-.5,0;-1.3012,1.7514,0;3.9828,-6.4721,0;4.1904,-5.8361,0;2.1018,-1.4166,0;2.4218,-1.9744,0;3.1409,-2.3907,0;3.783,-2.3935,0;3.7851,.379,0;3.1419,.379,0;6.5257,-6.4758,0;4.504,-.0378,0;5.5904,-5.3075,0;6.4791,2.01,0;5.5403,1.6658,0;5.8376,2.3073,0;5.243,1.0242,0;5.5872,.0853,0;4.9457,.3826,0;7.465,.7739,0;7.1207,1.7127,0;7.7623,1.4154,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;9.5636,-3.9622,0;9.0624,-4.8275,0;1.4822,-.4364,0;1.9834,.4289,0;7.833,-2.9597,0;7.3318,-3.825,0;6.1024,-1.9572,0;5.6012,-2.8225,0;8.6983,-3.4609,0;6.4665,-3.3237,0;7.1909,-.1255,0;6.6971,-4.3241,0;4.2412,-3.9012,0;7.7184,-2.0265,0;
Duplicates	CHEMBL112257_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112257_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112257_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112257_s0_p0.sdf