CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191566_p0 (2533903)

Formula C₂₇H₃₉N₃O₆S

MW 533.68

InChIKey YZFBNCYTSQKGSL-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.87

logP 3.1705

PSA 116.79

MR 145.848

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.76435

PM7_Total_Energy_ev -6349.47638

PM7_Electronic_Energy_ev -65490.0205

PM7_Dipole_Debye 10.29375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 517.4

PM7_COSMO_Volue_cubic_ang 654.7

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 8.704

PM7_Global_Hardness_ev 4.352

PM7_Global_Softness_ev 0.22977941176470587

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -1.088

PM7_Electrophilicity_ev 2.547642578125

OPENEYE_Name (3~{S},4~{R})-~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]-4-methyl-morpholine-3-carboxamide

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)C3COCCN3C

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1C)O)CC(C)C

InChI 1/C27H39N3O6S/c1-20(2)17-30(37(33,34)23-12-10-22(35-4)11-13-23)18-26(31)24(16-21-8-6-5-7-9-21)28-27(32)25-19-36-15-14-29(25)3/h5-13,20,24-26,31H,14-19H2,1-4H3,(H,28,32)/f/h28H

InChI_3D 1S/C27H39N3O6S/c1-20(2)17-30(37(33,34)23-12-10-22(35-4)11-13-23)18-26(31)24(16-21-8-6-5-7-9-21)28-27(32)25-19-36-15-14-29(25)3/h5-13,20,24-26,31H,14-19H2,1-4H3,(H,28,32)/t24-,25-,26+/m0/s1

AuxInfo 1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,9,14,15,22,23,24,16,25,10,11,12,26,17,27,13,29,28,30,35,31,32,33,36,34,37/E:(1,2)(6,7)(8,9)(10,11)(12,13)(33,34)/F:m/E:m/CRV:37.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s13s16;;;;;s10;;;s18s19s23;s22;s24s26;s14s17s20;s13s26;s23s24;d13;;;s15s16;s27;s11s21;s12s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s35;/rC:7.8782,1.2131,0;7.2384,1.9817,0;7.538,.2727,0;6.2483,1.8081,0;6.5479,.0991,0;2.7288,-6.2967,0;1.6149,-4.9666,0;3.4995,-5.6513,0;2.3855,-4.3212,0;5.898,.8659,0;1.7904,-5.9511,0;3.3318,-4.6603,0;2.72,.1727,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;6.4009,-5.0014,0;7.6832,-4.405,0;.8675,-1.4975,0;1.1965,-7.5781,0;4.1743,.5637,0;5.8044,-3.7191,0;4.6924,-2.3912,0;6.7438,-4.0621,0;4.347,-.4213,0;4.5197,-1.4062,0;.8675,-.4975,0;3.362,-.594,0;4.8651,-3.3762,0;3.0629,1.1121,0;4.7405,-4.7849,0;3.4564,-3.2516,0;.8675,1.5129,0;5.5047,-1.2336,0;1.0238,-6.5931,0;4.0984,-4.0182,0;8.3707,1.2995,0;7.4105,2.4511,0;7.8596,-.1101,0;5.9284,2.1923,0;6.3778,-.3711,0;2.8145,-6.7893,0;1.145,-4.7958,0;3.9687,-5.8242,0;2.2977,-3.8289,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;5.9312,-4.83,0;6.8706,-5.1729,0;6.2294,-5.4711,0;7.5117,-4.8747,0;7.8546,-3.9353,0;8.1529,-4.5764,0;1.3675,-1.4975,0;.3675,-1.4975,0;.8675,-1.9975,0;1.689,-7.4917,0;.704,-7.6644,0;1.2828,-8.0706,0;3.6818,.4774,0;4.088,1.0562,0;5.9759,-3.2494,0;5.633,-4.1888,0;5.1849,-2.3049,0;4.1999,-2.4776,0;6.9153,-3.5924,0;4.8395,-.3349,0;4.0272,-1.4926,0;3.1906,-1.0637,0;5.8257,-1.6169,0;

Duplicates CHEMBL5191566_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191566_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191566_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191566_p0.sdf

Formula	C₂₇H₃₉N₃O₆S
MW	533.68
InChIKey	YZFBNCYTSQKGSL-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.87
logP	3.1705
PSA	116.79
MR	145.848
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.76435
PM7_Total_Energy_ev	-6349.47638
PM7_Electronic_Energy_ev	-65490.0205
PM7_Dipole_Debye	10.29375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	517.4
PM7_COSMO_Volue_cubic_ang	654.7
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	8.704
PM7_Global_Hardness_ev	4.352
PM7_Global_Softness_ev	0.22977941176470587
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-1.088
PM7_Electrophilicity_ev	2.547642578125
OPENEYE_Name	(3~{S},4~{R})-~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]-4-methyl-morpholine-3-carboxamide
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)C3COCCN3C
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1C)O)CC(C)C
InChI	1/C27H39N3O6S/c1-20(2)17-30(37(33,34)23-12-10-22(35-4)11-13-23)18-26(31)24(16-21-8-6-5-7-9-21)28-27(32)25-19-36-15-14-29(25)3/h5-13,20,24-26,31H,14-19H2,1-4H3,(H,28,32)/f/h28H
InChI_3D	1S/C27H39N3O6S/c1-20(2)17-30(37(33,34)23-12-10-22(35-4)11-13-23)18-26(31)24(16-21-8-6-5-7-9-21)28-27(32)25-19-36-15-14-29(25)3/h5-13,20,24-26,31H,14-19H2,1-4H3,(H,28,32)/t24-,25-,26+/m0/s1
AuxInfo	1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,9,14,15,22,23,24,16,25,10,11,12,26,17,27,13,29,28,30,35,31,32,33,36,34,37/E:(1,2)(6,7)(8,9)(10,11)(12,13)(33,34)/F:m/E:m/CRV:37.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s13s16;;;;;s10;;;s18s19s23;s22;s24s26;s14s17s20;s13s26;s23s24;d13;;;s15s16;s27;s11s21;s12s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s35;/rC:7.8782,1.2131,0;7.2384,1.9817,0;7.538,.2727,0;6.2483,1.8081,0;6.5479,.0991,0;2.7288,-6.2967,0;1.6149,-4.9666,0;3.4995,-5.6513,0;2.3855,-4.3212,0;5.898,.8659,0;1.7904,-5.9511,0;3.3318,-4.6603,0;2.72,.1727,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;6.4009,-5.0014,0;7.6832,-4.405,0;.8675,-1.4975,0;1.1965,-7.5781,0;4.1743,.5637,0;5.8044,-3.7191,0;4.6924,-2.3912,0;6.7438,-4.0621,0;4.347,-.4213,0;4.5197,-1.4062,0;.8675,-.4975,0;3.362,-.594,0;4.8651,-3.3762,0;3.0629,1.1121,0;4.7405,-4.7849,0;3.4564,-3.2516,0;.8675,1.5129,0;5.5047,-1.2336,0;1.0238,-6.5931,0;4.0984,-4.0182,0;8.3707,1.2995,0;7.4105,2.4511,0;7.8596,-.1101,0;5.9284,2.1923,0;6.3778,-.3711,0;2.8145,-6.7893,0;1.145,-4.7958,0;3.9687,-5.8242,0;2.2977,-3.8289,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;5.9312,-4.83,0;6.8706,-5.1729,0;6.2294,-5.4711,0;7.5117,-4.8747,0;7.8546,-3.9353,0;8.1529,-4.5764,0;1.3675,-1.4975,0;.3675,-1.4975,0;.8675,-1.9975,0;1.689,-7.4917,0;.704,-7.6644,0;1.2828,-8.0706,0;3.6818,.4774,0;4.088,1.0562,0;5.9759,-3.2494,0;5.633,-4.1888,0;5.1849,-2.3049,0;4.1999,-2.4776,0;6.9153,-3.5924,0;4.8395,-.3349,0;4.0272,-1.4926,0;3.1906,-1.0637,0;5.8257,-1.6169,0;
Duplicates	CHEMBL5191566_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191566_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191566_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191566_p0.sdf