CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195078_p0 (2537745)

Formula C₂₆H₃₈N₄O₅S

MW 518.67

InChIKey MDSIHDUCJGWYET-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.36

logP 3.3253

PSA 128.38

MR 143.76

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.10993

PM7_Total_Energy_ev -6104.36099

PM7_Electronic_Energy_ev -62314.31677

PM7_Dipole_Debye 10.6056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 504.42

PM7_COSMO_Volue_cubic_ang 635.59

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -4.3815

PM7_Electronigativity_ev 4.3815

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.234610900942847

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

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)NC)O)NC(=O)C3COCCN3

Canonical_SMILES CNc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1)O)CC(C)C

InChI 1/C26H38N4O5S/c1-19(2)16-30(36(33,34)22-11-9-21(27-3)10-12-22)17-25(31)23(15-20-7-5-4-6-8-20)29-26(32)24-18-35-14-13-28-24/h4-12,19,23-25,27-28,31H,13-18H2,1-3H3,(H,29,32)/f/h29H

InChI_3D 1S/C26H38N4O5S/c1-19(2)16-30(36(33,34)22-11-9-21(27-3)10-12-22)17-25(31)23(15-20-7-5-4-6-8-20)29-26(32)24-18-35-14-13-28-24/h4-12,19,23-25,27-28,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,14,15,21,22,23,16,24,10,11,12,25,17,26,13,28,27,29,30,35,31,32,33,34,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(33,34)/F:m/E:m/CRV:36.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s13s16;;;;s10;;;s18s19s22;s21;s23s25;s14s17;s11s20;s13s25;s22s23;d13;;;s15s16;s26;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;s22;s22;s23;s23;s24;s25;s26;s27;s28;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;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;1.0238,-6.5931,0;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;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;1.689,-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;.8675,-.9975,0;.5541,-6.4216,0;3.1906,-1.0637,0;5.8257,-1.6169,0;

Duplicates CHEMBL5195078_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195078_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195078_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195078_p0.sdf

Formula	C₂₆H₃₈N₄O₅S
MW	518.67
InChIKey	MDSIHDUCJGWYET-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.36
logP	3.3253
PSA	128.38
MR	143.76
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.10993
PM7_Total_Energy_ev	-6104.36099
PM7_Electronic_Energy_ev	-62314.31677
PM7_Dipole_Debye	10.6056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	504.42
PM7_COSMO_Volue_cubic_ang	635.59
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-4.3815
PM7_Electronigativity_ev	4.3815
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.234610900942847
OPENEYE_Name	(3~{S})-~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-[4-(methylamino)phenyl]sulfonyl-amino]propyl]morpholine-3-carboxamide
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)NC)O)NC(=O)C3COCCN3
Canonical_SMILES	CNc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1)O)CC(C)C
InChI	1/C26H38N4O5S/c1-19(2)16-30(36(33,34)22-11-9-21(27-3)10-12-22)17-25(31)23(15-20-7-5-4-6-8-20)29-26(32)24-18-35-14-13-28-24/h4-12,19,23-25,27-28,31H,13-18H2,1-3H3,(H,29,32)/f/h29H
InChI_3D	1S/C26H38N4O5S/c1-19(2)16-30(36(33,34)22-11-9-21(27-3)10-12-22)17-25(31)23(15-20-7-5-4-6-8-20)29-26(32)24-18-35-14-13-28-24/h4-12,19,23-25,27-28,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,14,15,21,22,23,16,24,10,11,12,25,17,26,13,28,27,29,30,35,31,32,33,34,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(33,34)/F:m/E:m/CRV:36.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s13s16;;;;s10;;;s18s19s22;s21;s23s25;s14s17;s11s20;s13s25;s22s23;d13;;;s15s16;s26;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;s22;s22;s23;s23;s24;s25;s26;s27;s28;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;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;1.0238,-6.5931,0;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;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;1.689,-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;.8675,-.9975,0;.5541,-6.4216,0;3.1906,-1.0637,0;5.8257,-1.6169,0;
Duplicates	CHEMBL5195078_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195078_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195078_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195078_p0.sdf