CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111175 (12143)

Formula C₃₆H₄₄N₂O₅

MW 584.75

InChIKey JCBSYLDJTOWQCS-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.12

logP 5.712

PSA 99.1

MR 171.62

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.87921

PM7_Total_Energy_ev -6865.98326

PM7_Electronic_Energy_ev -79044.69826

PM7_Dipole_Debye 3.11984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev 0.162

PM7_COSMO_Area_square_ang 556.11

PM7_COSMO_Volue_cubic_ang 744.38

PM7_Electron_Affinity_ev -0.162

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 9.381

PM7_Global_Hardness_ev 4.6905

PM7_Global_Softness_ev 0.21319688732544506

PM7_Chemical_Potential_ev -4.5285

PM7_Electronigativity_ev 4.5285

PM7_Back_Donation_Energy_ev -1.172625

PM7_Electrophilicity_ev 2.1860475695554844

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},2~{S})-1-benzyl-3-[(3~{R})-3-benzyl-1-[(1~{S},2~{R})-2-hydroxyindan-1-yl]-2-oxo-3-piperidyl]-2-hydroxy-propyl]carbamate

SMILES c1ccc(cc1)CC2(C(=O)N(CCC2)C3c4ccccc4CC3O)CC(C(Cc5ccccc5)NC(=O)OC(C)(C)C)O

Canonical_SMILES O=C(OC(C)(C)C)N[C@H]([C@H](C[C@@]1(CCCN(C1=O)[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1

InChI 1/C36H44N2O5/c1-35(2,3)43-34(42)37-29(21-25-13-6-4-7-14-25)31(40)24-36(23-26-15-8-5-9-16-26)19-12-20-38(33(36)41)32-28-18-11-10-17-27(28)22-30(32)39/h4-11,13-18,29-32,39-40H,12,19-24H2,1-3H3,(H,37,42)/f/h37H

InChI_3D 1S/C36H44N2O5/c1-35(2,3)43-34(42)37-29(21-25-13-6-4-7-14-25)31(40)24-36(23-26-15-8-5-9-16-26)19-12-20-38(33(36)41)32-28-18-11-10-17-27(28)22-30(32)39/h4-11,13-18,29-32,39-40H,12,19-24H2,1-3H3,(H,37,42)/t29-,30+,31-,32-,36+/m0/s1

AuxInfo 1/1/N:28,29,30,2,1,7,8,5,6,3,4,22,13,14,11,12,9,10,23,24,32,21,31,33,18,17,15,16,34,26,35,25,19,20,36,27,38,37,41,42,39,40,43/E:(1,2,3)(6,7)(8,9)(13,14)(15,16)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;;s22;s22;s16;s21s25;s19s23;;;;s17s27;s18;s27;s32;s33s34;s28s29s30;s19s24s25;s20s34;d19;d20;s26;s35;s20s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s38;s41;s42;/rC:-2.487,-3.979,0;-7.7726,1.7082,0;-.2052,6.7525,0;-1.0763,6.2496,0;-3.1335,-3.216,0;-1.502,-3.8063,0;-7.1327,2.4767,0;-7.4324,.7678,0;.6686,6.2548,0;-1.0734,5.2489,0;-2.7915,-2.2708,0;-1.16,-2.861,0;-6.1426,2.3031,0;-6.4423,.5942,0;.6628,5.2491,0;-.2093,4.7455,0;-1.8031,-2.0885,0;-5.7924,1.361,0;-.8675,1.5027,0;-2.7104,2.3435,0;1.4111,4.5752,0;.8675,.4975,0;;.8675,1.5027,0;0,3.7604,0;1.0016,3.6551,0;-.8675,.4975,0;-4.071,4.6126,0;-3.9464,3.2038,0;-2.6623,4.7372,0;-1.4629,-1.1481,0;-4.8074,1.1883,0;-1.8525,.6702,0;-3.8224,1.0156,0;-2.8375,.8429,0;-3.3043,3.9705,0;0,2.0104,0;-3.6497,2.0006,0;-1.735,2.0001,0;-1.9437,1.7014,0;2.6661,3.1146,0;-3.0101,-.1421,0;-2.5377,3.3285,0;-2.6571,-4.4491,0;-8.2651,1.7945,0;-.2067,7.2525,0;-1.5096,6.4989,0;-3.6256,-3.3045,0;-1.1804,-4.1891,0;-7.3049,2.9461,0;-7.7539,.3849,0;1.1016,6.5048,0;-1.5066,4.9991,0;-3.1148,-1.8893,0;-.6675,-2.7747,0;-5.8227,2.6874,0;-6.2722,.124,0;1.705,4.9796,0;1.8441,4.3252,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4973,3.7081,0;.8977,3.1661,0;-3.75,4.9959,0;-4.392,4.2292,0;-4.4543,4.9336,0;-3.5631,2.8828,0;-4.3297,3.5249,0;-4.2674,2.8205,0;-2.279,4.4162,0;-3.0456,5.0582,0;-2.3413,5.1205,0;-1.933,-.978,0;-.9927,-1.3182,0;-4.7211,1.6808,0;-4.8937,.6958,0;-1.9388,.1777,0;-1.7661,1.1627,0;-3.9088,.5231,0;-2.7511,1.3354,0;-4.0331,2.3216,0;2.7701,2.6255,0;-3.4798,-.3135,0;

Duplicates CHEMBL111175

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111175.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111175.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111175.sdf

Formula	C₃₆H₄₄N₂O₅
MW	584.75
InChIKey	JCBSYLDJTOWQCS-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.12
logP	5.712
PSA	99.1
MR	171.62
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.87921
PM7_Total_Energy_ev	-6865.98326
PM7_Electronic_Energy_ev	-79044.69826
PM7_Dipole_Debye	3.11984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	0.162
PM7_COSMO_Area_square_ang	556.11
PM7_COSMO_Volue_cubic_ang	744.38
PM7_Electron_Affinity_ev	-0.162
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	9.381
PM7_Global_Hardness_ev	4.6905
PM7_Global_Softness_ev	0.21319688732544506
PM7_Chemical_Potential_ev	-4.5285
PM7_Electronigativity_ev	4.5285
PM7_Back_Donation_Energy_ev	-1.172625
PM7_Electrophilicity_ev	2.1860475695554844
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S})-1-benzyl-3-[(3~{R})-3-benzyl-1-[(1~{S},2~{R})-2-hydroxyindan-1-yl]-2-oxo-3-piperidyl]-2-hydroxy-propyl]carbamate
SMILES	c1ccc(cc1)CC2(C(=O)N(CCC2)C3c4ccccc4CC3O)CC(C(Cc5ccccc5)NC(=O)OC(C)(C)C)O
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H]([C@H](C[C@@]1(CCCN(C1=O)[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1
InChI	1/C36H44N2O5/c1-35(2,3)43-34(42)37-29(21-25-13-6-4-7-14-25)31(40)24-36(23-26-15-8-5-9-16-26)19-12-20-38(33(36)41)32-28-18-11-10-17-27(28)22-30(32)39/h4-11,13-18,29-32,39-40H,12,19-24H2,1-3H3,(H,37,42)/f/h37H
InChI_3D	1S/C36H44N2O5/c1-35(2,3)43-34(42)37-29(21-25-13-6-4-7-14-25)31(40)24-36(23-26-15-8-5-9-16-26)19-12-20-38(33(36)41)32-28-18-11-10-17-27(28)22-30(32)39/h4-11,13-18,29-32,39-40H,12,19-24H2,1-3H3,(H,37,42)/t29-,30+,31-,32-,36+/m0/s1
AuxInfo	1/1/N:28,29,30,2,1,7,8,5,6,3,4,22,13,14,11,12,9,10,23,24,32,21,31,33,18,17,15,16,34,26,35,25,19,20,36,27,38,37,41,42,39,40,43/E:(1,2,3)(6,7)(8,9)(13,14)(15,16)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;;s22;s22;s16;s21s25;s19s23;;;;s17s27;s18;s27;s32;s33s34;s28s29s30;s19s24s25;s20s34;d19;d20;s26;s35;s20s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s38;s41;s42;/rC:-2.487,-3.979,0;-7.7726,1.7082,0;-.2052,6.7525,0;-1.0763,6.2496,0;-3.1335,-3.216,0;-1.502,-3.8063,0;-7.1327,2.4767,0;-7.4324,.7678,0;.6686,6.2548,0;-1.0734,5.2489,0;-2.7915,-2.2708,0;-1.16,-2.861,0;-6.1426,2.3031,0;-6.4423,.5942,0;.6628,5.2491,0;-.2093,4.7455,0;-1.8031,-2.0885,0;-5.7924,1.361,0;-.8675,1.5027,0;-2.7104,2.3435,0;1.4111,4.5752,0;.8675,.4975,0;;.8675,1.5027,0;0,3.7604,0;1.0016,3.6551,0;-.8675,.4975,0;-4.071,4.6126,0;-3.9464,3.2038,0;-2.6623,4.7372,0;-1.4629,-1.1481,0;-4.8074,1.1883,0;-1.8525,.6702,0;-3.8224,1.0156,0;-2.8375,.8429,0;-3.3043,3.9705,0;0,2.0104,0;-3.6497,2.0006,0;-1.735,2.0001,0;-1.9437,1.7014,0;2.6661,3.1146,0;-3.0101,-.1421,0;-2.5377,3.3285,0;-2.6571,-4.4491,0;-8.2651,1.7945,0;-.2067,7.2525,0;-1.5096,6.4989,0;-3.6256,-3.3045,0;-1.1804,-4.1891,0;-7.3049,2.9461,0;-7.7539,.3849,0;1.1016,6.5048,0;-1.5066,4.9991,0;-3.1148,-1.8893,0;-.6675,-2.7747,0;-5.8227,2.6874,0;-6.2722,.124,0;1.705,4.9796,0;1.8441,4.3252,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4973,3.7081,0;.8977,3.1661,0;-3.75,4.9959,0;-4.392,4.2292,0;-4.4543,4.9336,0;-3.5631,2.8828,0;-4.3297,3.5249,0;-4.2674,2.8205,0;-2.279,4.4162,0;-3.0456,5.0582,0;-2.3413,5.1205,0;-1.933,-.978,0;-.9927,-1.3182,0;-4.7211,1.6808,0;-4.8937,.6958,0;-1.9388,.1777,0;-1.7661,1.1627,0;-3.9088,.5231,0;-2.7511,1.3354,0;-4.0331,2.3216,0;2.7701,2.6255,0;-3.4798,-.3135,0;
Duplicates	CHEMBL111175
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111175.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111175.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111175.sdf