CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107259 (7735)

Formula C₂₇H₃₆N₂O₅

MW 468.59

InChIKey FMUKOOMJZFZAGO-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.7034

PSA 107.89

MR 131.779

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.55601

PM7_Total_Energy_ev -5652.92312

PM7_Electronic_Energy_ev -56472.60434

PM7_Dipole_Debye 1.86987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -0.007

PM7_COSMO_Area_square_ang 466.06

PM7_COSMO_Volue_cubic_ang 601.51

PM7_Electron_Affinity_ev 0.007

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 9.031

PM7_Global_Hardness_ev 4.5155

PM7_Global_Softness_ev 0.22145941756173182

PM7_Chemical_Potential_ev -4.5225

PM7_Electronigativity_ev 4.5225

PM7_Back_Donation_Energy_ev -1.128875

PM7_Electrophilicity_ev 2.2647554257557303

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},2~{S})-2-[(1~{R},2~{R})-2-(benzylcarbamoyl)cyclopentyl]-2-hydroxy-1-[(4-hydroxyphenyl)methyl]ethyl]carbamate

SMILES c1ccc(cc1)CNC(=O)C2CCCC2C(C(Cc3ccc(cc3)O)NC(=O)OC(C)(C)C)O

Canonical_SMILES O=C(OC(C)(C)C)N[C@H]([C@H]([C@@H]1CCC[C@H]1C(=O)NCc1ccccc1)O)Cc1ccc(cc1)O

InChI 1/C27H36N2O5/c1-27(2,3)34-26(33)29-23(16-18-12-14-20(30)15-13-18)24(31)21-10-7-11-22(21)25(32)28-17-19-8-5-4-6-9-19/h4-6,8-9,12-15,21-24,30-31H,7,10-11,16-17H2,1-3H3,(H,28,32)(H,29,33)/f/h28-29H

InChI_3D 1S/C27H36N2O5/c1-27(2,3)34-26(33)29-23(16-18-12-14-20(30)15-13-18)24(31)21-10-7-11-22(21)25(32)28-17-19-8-5-4-6-9-19/h4-6,8-9,12-15,21-24,30-31H,7,10-11,16-17H2,1-3H3,(H,28,32)(H,29,33)/t21-,22-,23+,24+/m1/s1

AuxInfo 1/1/N:20,21,22,1,2,3,15,4,5,17,16,6,7,8,9,23,24,10,11,12,19,18,26,25,13,14,27,28,29,32,33,30,31,34/E:(1,2,3)(5,6)(8,9)(12,13)(14,15)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;s15;s15;s13s16;s17s18;;;;s10;s11;s19;s23s25;s20s21s22;s13s24;s14s26;d13;d14;s12;s25;s14s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.1711,10.5965,0;4.8692,10.2406,0;3.3774,11.5804,0;5.0754,11.2244,0;3.9181,9.9316,0;0,2.0104,0;4.3306,11.8993,0;.866,4.5104,0;4.9996,7.78,0;3.9949,3.4699,0;3.1297,2.9652,0;3.7846,4.4489,0;2.3816,3.6354,0;2.7896,4.5487,0;6.6017,5.6744,0;5.3398,6.3129,0;7.2402,6.9363,0;3.559,8.2189,0;0,3.0104,0;3.1486,6.2614,0;3.3538,7.2401,0;6.29,6.6246,0;0,4.0104,0;4.3325,7.035,0;.866,5.5104,0;4.6879,8.7302,0;4.5358,12.878,0;2.1699,6.4666,0;5.9783,7.5748,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6962,10.44,0;5.2412,9.9065,0;3.0039,11.9128,0;5.551,11.3788,0;4.2,3.0138,0;4.47,3.6257,0;2.7592,2.6294,0;3.4251,2.5618,0;4.2817,4.5027,0;3.7826,4.9489,0;2.0882,3.2305,0;2.3139,4.7028,0;7.0768,5.8302,0;6.1266,5.5186,0;6.7575,5.1993,0;5.4956,5.8378,0;5.184,6.788,0;4.8647,6.1571,0;7.0843,7.4114,0;7.396,6.4612,0;7.7153,7.0921,0;4.0484,8.1163,0;3.0696,8.3215,0;.5,3.0104,0;-.5,3.0104,0;3.638,6.1588,0;2.8645,7.3427,0;-.433,4.2604,0;4.4884,6.5599,0;4.1633,13.2115,0;2.0141,6.9417,0;

Duplicates CHEMBL107259;CHEMBL136707_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107259.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107259.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107259.sdf

Formula	C₂₇H₃₆N₂O₅
MW	468.59
InChIKey	FMUKOOMJZFZAGO-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.7034
PSA	107.89
MR	131.779
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.55601
PM7_Total_Energy_ev	-5652.92312
PM7_Electronic_Energy_ev	-56472.60434
PM7_Dipole_Debye	1.86987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-0.007
PM7_COSMO_Area_square_ang	466.06
PM7_COSMO_Volue_cubic_ang	601.51
PM7_Electron_Affinity_ev	0.007
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	9.031
PM7_Global_Hardness_ev	4.5155
PM7_Global_Softness_ev	0.22145941756173182
PM7_Chemical_Potential_ev	-4.5225
PM7_Electronigativity_ev	4.5225
PM7_Back_Donation_Energy_ev	-1.128875
PM7_Electrophilicity_ev	2.2647554257557303
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S})-2-[(1~{R},2~{R})-2-(benzylcarbamoyl)cyclopentyl]-2-hydroxy-1-[(4-hydroxyphenyl)methyl]ethyl]carbamate
SMILES	c1ccc(cc1)CNC(=O)C2CCCC2C(C(Cc3ccc(cc3)O)NC(=O)OC(C)(C)C)O
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H]([C@H]([C@@H]1CCC[C@H]1C(=O)NCc1ccccc1)O)Cc1ccc(cc1)O
InChI	1/C27H36N2O5/c1-27(2,3)34-26(33)29-23(16-18-12-14-20(30)15-13-18)24(31)21-10-7-11-22(21)25(32)28-17-19-8-5-4-6-9-19/h4-6,8-9,12-15,21-24,30-31H,7,10-11,16-17H2,1-3H3,(H,28,32)(H,29,33)/f/h28-29H
InChI_3D	1S/C27H36N2O5/c1-27(2,3)34-26(33)29-23(16-18-12-14-20(30)15-13-18)24(31)21-10-7-11-22(21)25(32)28-17-19-8-5-4-6-9-19/h4-6,8-9,12-15,21-24,30-31H,7,10-11,16-17H2,1-3H3,(H,28,32)(H,29,33)/t21-,22-,23+,24+/m1/s1
AuxInfo	1/1/N:20,21,22,1,2,3,15,4,5,17,16,6,7,8,9,23,24,10,11,12,19,18,26,25,13,14,27,28,29,32,33,30,31,34/E:(1,2,3)(5,6)(8,9)(12,13)(14,15)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;s15;s15;s13s16;s17s18;;;;s10;s11;s19;s23s25;s20s21s22;s13s24;s14s26;d13;d14;s12;s25;s14s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.1711,10.5965,0;4.8692,10.2406,0;3.3774,11.5804,0;5.0754,11.2244,0;3.9181,9.9316,0;0,2.0104,0;4.3306,11.8993,0;.866,4.5104,0;4.9996,7.78,0;3.9949,3.4699,0;3.1297,2.9652,0;3.7846,4.4489,0;2.3816,3.6354,0;2.7896,4.5487,0;6.6017,5.6744,0;5.3398,6.3129,0;7.2402,6.9363,0;3.559,8.2189,0;0,3.0104,0;3.1486,6.2614,0;3.3538,7.2401,0;6.29,6.6246,0;0,4.0104,0;4.3325,7.035,0;.866,5.5104,0;4.6879,8.7302,0;4.5358,12.878,0;2.1699,6.4666,0;5.9783,7.5748,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6962,10.44,0;5.2412,9.9065,0;3.0039,11.9128,0;5.551,11.3788,0;4.2,3.0138,0;4.47,3.6257,0;2.7592,2.6294,0;3.4251,2.5618,0;4.2817,4.5027,0;3.7826,4.9489,0;2.0882,3.2305,0;2.3139,4.7028,0;7.0768,5.8302,0;6.1266,5.5186,0;6.7575,5.1993,0;5.4956,5.8378,0;5.184,6.788,0;4.8647,6.1571,0;7.0843,7.4114,0;7.396,6.4612,0;7.7153,7.0921,0;4.0484,8.1163,0;3.0696,8.3215,0;.5,3.0104,0;-.5,3.0104,0;3.638,6.1588,0;2.8645,7.3427,0;-.433,4.2604,0;4.4884,6.5599,0;4.1633,13.2115,0;2.0141,6.9417,0;
Duplicates	CHEMBL107259;CHEMBL136707_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107259.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107259.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107259.sdf