CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185165_p0 (2526924)

Formula C₂₇H₃₉N₃O₇S

MW 549.68

InChIKey RICMCJHPQPBTLA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.67

logP 3.4775

PSA 137.02

MR 147.66

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.6356

PM7_Total_Energy_ev -6645.20962

PM7_Electronic_Energy_ev -66914.83875

PM7_Dipole_Debye 8.59481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 550.2

PM7_COSMO_Volue_cubic_ang 662.17

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 8.639

PM7_Global_Hardness_ev 4.3195

PM7_Global_Softness_ev 0.23150827642088204

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -1.079875

PM7_Electrophilicity_ev 2.643137197592314

OPENEYE_Name [(2~{R},4~{S})-4-methylmorpholin-2-yl]methyl ~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-isobutyl-amino]propyl]carbamate

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)O)O)NC(=O)OCC3CN(CCO3)C

Canonical_SMILES CC(CN(S(=O)(=O)c1ccc(cc1)O)C[C@H]([C@H](Cc1ccccc1)NC(=O)OC[C@@H]1OCCN(C1)C)O)C

InChI 1/C27H39N3O7S/c1-20(2)16-30(38(34,35)24-11-9-22(31)10-12-24)18-26(32)25(15-21-7-5-4-6-8-21)28-27(33)37-19-23-17-29(3)13-14-36-23/h4-12,20,23,25-26,31-32H,13-19H2,1-3H3,(H,28,33)/f/h28H

InChI_3D 1S/C27H39N3O7S/c1-20(2)16-30(38(34,35)24-11-9-22(31)10-12-24)18-26(32)25(15-21-7-5-4-6-8-21)28-27(33)37-19-23-17-29(3)13-14-36-23/h4-12,20,23,25-26,31-32H,13-19H2,1-3H3,(H,28,33)/t23-,25+,26-/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,14,16,21,23,15,24,22,25,10,11,17,12,26,27,13,29,28,30,35,36,31,32,33,34,37,38/E:(1,2)(5,6)(7,8)(9,10)(11,12)(34,35)/F:m/E:m/CRV:38.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;;;;s10;s17;;;s18s19s23;s21;s24s26;s14s15s20;s13s26;s23s24;d13;;;s16s17;s11;s27;s13s22;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;s24;s25;s26;s27;s29;s35;s36;/rC:5.718,-1.4993,0;4.7787,-1.1563,0;6.4885,-.8618,0;4.608,-.1657,0;6.3178,.1288,0;1.5315,7.4378,0;.9316,5.8098,0;2.4747,7.0903,0;1.8749,5.4622,0;5.3767,.4819,0;.7647,6.7958,0;2.6512,6.1007,0;3.4119,3.0517,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.4252,7.4574,0;6.8335,7.3286,0;.8675,-1.4975,0;5.2069,1.4674,0;2.0807,1.9435,0;5.2964,6.0491,0;4.6976,4.4238,0;6.065,6.6888,0;5.0372,2.4529,0;4.8674,3.4383,0;.8675,-.4975,0;4.0517,2.2831,0;4.5278,5.4093,0;3.7576,3.99,0;3.9352,6.6934,0;3.2438,4.8167,0;.8675,1.5129,0;-.1736,7.1415,0;5.8529,3.6081,0;2.4264,2.8819,0;3.5895,5.755,0;5.8029,-1.9921,0;4.3948,-1.4768,0;6.9574,-1.0353,0;4.1383,.0058,0;6.703,.4476,0;1.4459,7.9304,0;.5469,5.4904,0;2.858,7.4113,0;1.9583,4.9693,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;5.0409,7.1375,0;5.8095,7.7773,0;5.1053,7.8417,0;7.1534,6.9443,0;6.5137,7.7129,0;7.2178,7.6485,0;1.3675,-1.4975,0;.3675,-1.4975,0;.8675,-1.9975,0;4.7142,1.3825,0;5.6997,1.5523,0;2.5499,1.7707,0;1.6115,2.1164,0;5.6163,5.6648,0;4.9765,6.4334,0;5.1904,4.5087,0;4.2049,4.3389,0;6.3849,6.3046,0;5.5299,2.5377,0;4.3746,3.3535,0;3.8788,1.8139,0;-.2585,7.6342,0;6.0257,4.0773,0;

Duplicates CHEMBL5185165_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185165_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185165_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185165_p0.sdf

Formula	C₂₇H₃₉N₃O₇S
MW	549.68
InChIKey	RICMCJHPQPBTLA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.67
logP	3.4775
PSA	137.02
MR	147.66
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.6356
PM7_Total_Energy_ev	-6645.20962
PM7_Electronic_Energy_ev	-66914.83875
PM7_Dipole_Debye	8.59481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	550.2
PM7_COSMO_Volue_cubic_ang	662.17
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	8.639
PM7_Global_Hardness_ev	4.3195
PM7_Global_Softness_ev	0.23150827642088204
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-1.079875
PM7_Electrophilicity_ev	2.643137197592314
OPENEYE_Name	[(2~{R},4~{S})-4-methylmorpholin-2-yl]methyl ~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-isobutyl-amino]propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)O)O)NC(=O)OCC3CN(CCO3)C
Canonical_SMILES	CC(CN(S(=O)(=O)c1ccc(cc1)O)C[C@H]([C@H](Cc1ccccc1)NC(=O)OC[C@@H]1OCCN(C1)C)O)C
InChI	1/C27H39N3O7S/c1-20(2)16-30(38(34,35)24-11-9-22(31)10-12-24)18-26(32)25(15-21-7-5-4-6-8-21)28-27(33)37-19-23-17-29(3)13-14-36-23/h4-12,20,23,25-26,31-32H,13-19H2,1-3H3,(H,28,33)/f/h28H
InChI_3D	1S/C27H39N3O7S/c1-20(2)16-30(38(34,35)24-11-9-22(31)10-12-24)18-26(32)25(15-21-7-5-4-6-8-21)28-27(33)37-19-23-17-29(3)13-14-36-23/h4-12,20,23,25-26,31-32H,13-19H2,1-3H3,(H,28,33)/t23-,25+,26-/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,14,16,21,23,15,24,22,25,10,11,17,12,26,27,13,29,28,30,35,36,31,32,33,34,37,38/E:(1,2)(5,6)(7,8)(9,10)(11,12)(34,35)/F:m/E:m/CRV:38.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;;;;s10;s17;;;s18s19s23;s21;s24s26;s14s15s20;s13s26;s23s24;d13;;;s16s17;s11;s27;s13s22;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;s24;s25;s26;s27;s29;s35;s36;/rC:5.718,-1.4993,0;4.7787,-1.1563,0;6.4885,-.8618,0;4.608,-.1657,0;6.3178,.1288,0;1.5315,7.4378,0;.9316,5.8098,0;2.4747,7.0903,0;1.8749,5.4622,0;5.3767,.4819,0;.7647,6.7958,0;2.6512,6.1007,0;3.4119,3.0517,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.4252,7.4574,0;6.8335,7.3286,0;.8675,-1.4975,0;5.2069,1.4674,0;2.0807,1.9435,0;5.2964,6.0491,0;4.6976,4.4238,0;6.065,6.6888,0;5.0372,2.4529,0;4.8674,3.4383,0;.8675,-.4975,0;4.0517,2.2831,0;4.5278,5.4093,0;3.7576,3.99,0;3.9352,6.6934,0;3.2438,4.8167,0;.8675,1.5129,0;-.1736,7.1415,0;5.8529,3.6081,0;2.4264,2.8819,0;3.5895,5.755,0;5.8029,-1.9921,0;4.3948,-1.4768,0;6.9574,-1.0353,0;4.1383,.0058,0;6.703,.4476,0;1.4459,7.9304,0;.5469,5.4904,0;2.858,7.4113,0;1.9583,4.9693,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;5.0409,7.1375,0;5.8095,7.7773,0;5.1053,7.8417,0;7.1534,6.9443,0;6.5137,7.7129,0;7.2178,7.6485,0;1.3675,-1.4975,0;.3675,-1.4975,0;.8675,-1.9975,0;4.7142,1.3825,0;5.6997,1.5523,0;2.5499,1.7707,0;1.6115,2.1164,0;5.6163,5.6648,0;4.9765,6.4334,0;5.1904,4.5087,0;4.2049,4.3389,0;6.3849,6.3046,0;5.5299,2.5377,0;4.3746,3.3535,0;3.8788,1.8139,0;-.2585,7.6342,0;6.0257,4.0773,0;
Duplicates	CHEMBL5185165_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185165_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185165_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185165_p0.sdf