CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105753_p0 (5975)

Formula C₃₁H₄₇N₃O₆

MW 557.73

InChIKey UADOOGITMYZIDM-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.46

logP 3.7562

PSA 109.36

MR 155.978

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.92891

PM7_Total_Energy_ev -6773.53748

PM7_Electronic_Energy_ev -75443.47662

PM7_Dipole_Debye 5.54099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -0.032

PM7_COSMO_Area_square_ang 539.91

PM7_COSMO_Volue_cubic_ang 704.14

PM7_Electron_Affinity_ev 0.032

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.3305

PM7_Electronigativity_ev 4.3305

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.1813691113179017

OPENEYE_Name [(3~{a}~{R},6~{R},6~{a}~{S})-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl] ~{N}-[(1~{S},2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate

SMILES c1ccc(cc1)CC(C(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)OC4COC5C4OCC5

Canonical_SMILES O=C(O[C@@H]1CO[C@H]2[C@@H]1OCC2)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1

InChI 1/C31H47N3O6/c1-31(2,3)33-29(36)24-16-21-11-7-8-12-22(21)17-34(24)18-25(35)23(15-20-9-5-4-6-10-20)32-30(37)40-27-19-39-26-13-14-38-28(26)27/h4-6,9-10,21-28,35H,7-8,11-19H2,1-3H3,(H,32,37)(H,33,36)/f/h32-33H

InChI_3D 1S/C31H47N3O6/c1-31(2,3)33-29(36)24-16-21-11-7-8-12-22(21)17-34(24)18-25(35)23(15-20-9-5-4-6-10-20)32-30(37)40-27-19-39-26-13-14-38-28(26)27/h4-6,9-10,21-28,35H,7-8,11-19H2,1-3H3,(H,32,37)(H,33,36)/t21-,22+,23-,24-,25+,26+,27+,28-/m0/s1

AuxInfo 1/1/N:24,25,26,1,2,3,9,10,4,5,11,12,13,16,27,14,15,28,17,6,19,20,29,18,30,21,23,22,7,8,31,34,33,32,39,35,36,37,38,40/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;;;;s13;;s7s14;s11s14;s12s15s19;s13;s21;s17s22;;;;s6;;s27;s28s29;s24s25s26;s15s18s28;s7s31;s8s29;d7;d8;s16s22;s17s21;s30;s8s23;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s33;s34;s39;/rC:10.2261,4.8457,0;9.3642,5.3528,0;10.2237,3.8457,0;8.491,4.8549,0;9.3505,3.3477,0;8.4797,3.8498,0;5.2055,.2877,0;5.247,3.7331,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;6.4889,8.4653,0;2.6039,-.5053,0;2.6125,1.5125,0;7.4057,8.0517,0;4.7233,6.5242,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;5.8124,7.721,0;6.3079,6.8523,0;5.6347,6.1126,0;5.1505,-2.3575,0;4.5595,-1.0727,0;6.4353,-1.7665,0;7.611,3.3544,0;5.005,1.8683,0;6.7424,2.8591,0;5.8737,2.3637,0;5.4974,-1.4196,0;3.4848,1.0014,0;5.8443,-.4817,0;6.247,3.7277,0;5.5523,1.2256,0;4.7424,2.8697,0;7.2956,7.0522,0;4.8332,7.5183,0;6.369,1.495,0;4.7516,4.6017,0;10.6604,5.0934,0;9.3676,5.8528,0;10.6557,3.594,0;8.0601,5.1085,0;9.3493,2.8477,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;6.741,8.897,0;6.0858,8.7611,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;7.8942,7.9453,0;7.5625,8.5265,0;4.2348,6.6308,0;4.5662,6.0495,0;3.6487,-.4782,0;1.3047,.2511,0;2.174,.7581,0;5.5646,8.1553,0;6.5546,6.4174,0;6.0376,5.8166,0;4.6816,-2.1841,0;5.6195,-2.5309,0;4.9771,-2.8265,0;4.3861,-1.5417,0;4.7329,-.6038,0;4.0905,-.8993,0;6.2619,-2.2354,0;6.6088,-1.2975,0;6.9043,-1.9399,0;7.3633,3.7888,0;7.8587,2.9201,0;5.2527,1.434,0;4.7573,2.3026,0;6.99,2.4247,0;5.626,2.798,0;6.3371,-.3974,0;6.4993,4.1594,0;6.869,1.4923,0;

Duplicates CHEMBL105753_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105753_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105753_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105753_p0.sdf

Formula	C₃₁H₄₇N₃O₆
MW	557.73
InChIKey	UADOOGITMYZIDM-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.46
logP	3.7562
PSA	109.36
MR	155.978
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.92891
PM7_Total_Energy_ev	-6773.53748
PM7_Electronic_Energy_ev	-75443.47662
PM7_Dipole_Debye	5.54099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-0.032
PM7_COSMO_Area_square_ang	539.91
PM7_COSMO_Volue_cubic_ang	704.14
PM7_Electron_Affinity_ev	0.032
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.3305
PM7_Electronigativity_ev	4.3305
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.1813691113179017
OPENEYE_Name	[(3~{a}~{R},6~{R},6~{a}~{S})-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl] ~{N}-[(1~{S},2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)OC4COC5C4OCC5
Canonical_SMILES	O=C(O[C@@H]1CO[C@H]2[C@@H]1OCC2)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1
InChI	1/C31H47N3O6/c1-31(2,3)33-29(36)24-16-21-11-7-8-12-22(21)17-34(24)18-25(35)23(15-20-9-5-4-6-10-20)32-30(37)40-27-19-39-26-13-14-38-28(26)27/h4-6,9-10,21-28,35H,7-8,11-19H2,1-3H3,(H,32,37)(H,33,36)/f/h32-33H
InChI_3D	1S/C31H47N3O6/c1-31(2,3)33-29(36)24-16-21-11-7-8-12-22(21)17-34(24)18-25(35)23(15-20-9-5-4-6-10-20)32-30(37)40-27-19-39-26-13-14-38-28(26)27/h4-6,9-10,21-28,35H,7-8,11-19H2,1-3H3,(H,32,37)(H,33,36)/t21-,22+,23-,24-,25+,26+,27+,28-/m0/s1
AuxInfo	1/1/N:24,25,26,1,2,3,9,10,4,5,11,12,13,16,27,14,15,28,17,6,19,20,29,18,30,21,23,22,7,8,31,34,33,32,39,35,36,37,38,40/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;;;;s13;;s7s14;s11s14;s12s15s19;s13;s21;s17s22;;;;s6;;s27;s28s29;s24s25s26;s15s18s28;s7s31;s8s29;d7;d8;s16s22;s17s21;s30;s8s23;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s33;s34;s39;/rC:10.2261,4.8457,0;9.3642,5.3528,0;10.2237,3.8457,0;8.491,4.8549,0;9.3505,3.3477,0;8.4797,3.8498,0;5.2055,.2877,0;5.247,3.7331,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;6.4889,8.4653,0;2.6039,-.5053,0;2.6125,1.5125,0;7.4057,8.0517,0;4.7233,6.5242,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;5.8124,7.721,0;6.3079,6.8523,0;5.6347,6.1126,0;5.1505,-2.3575,0;4.5595,-1.0727,0;6.4353,-1.7665,0;7.611,3.3544,0;5.005,1.8683,0;6.7424,2.8591,0;5.8737,2.3637,0;5.4974,-1.4196,0;3.4848,1.0014,0;5.8443,-.4817,0;6.247,3.7277,0;5.5523,1.2256,0;4.7424,2.8697,0;7.2956,7.0522,0;4.8332,7.5183,0;6.369,1.495,0;4.7516,4.6017,0;10.6604,5.0934,0;9.3676,5.8528,0;10.6557,3.594,0;8.0601,5.1085,0;9.3493,2.8477,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;6.741,8.897,0;6.0858,8.7611,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;7.8942,7.9453,0;7.5625,8.5265,0;4.2348,6.6308,0;4.5662,6.0495,0;3.6487,-.4782,0;1.3047,.2511,0;2.174,.7581,0;5.5646,8.1553,0;6.5546,6.4174,0;6.0376,5.8166,0;4.6816,-2.1841,0;5.6195,-2.5309,0;4.9771,-2.8265,0;4.3861,-1.5417,0;4.7329,-.6038,0;4.0905,-.8993,0;6.2619,-2.2354,0;6.6088,-1.2975,0;6.9043,-1.9399,0;7.3633,3.7888,0;7.8587,2.9201,0;5.2527,1.434,0;4.7573,2.3026,0;6.99,2.4247,0;5.626,2.798,0;6.3371,-.3974,0;6.4993,4.1594,0;6.869,1.4923,0;
Duplicates	CHEMBL105753_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105753_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105753_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105753_p0.sdf