CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105753_p7 (5976)

Formula C₃₁H₄₈N₃O₆

MW 558.74

InChIKey UADOOGITMYZIDM-HRBWBTJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.46

logP 3.9704

PSA 110.56

MR 156.941

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.80824

PM7_Total_Energy_ev -6781.53181

PM7_Electronic_Energy_ev -74309.2071

PM7_Dipole_Debye 10.95334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.74

PM7_LUMO_Energy_ev -3.124

PM7_COSMO_Area_square_ang 563.21

PM7_COSMO_Volue_cubic_ang 699.15

PM7_Electron_Affinity_ev 3.124

PM7_Ionization_Energy_ev 11.74

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -7.432

PM7_Electronigativity_ev 7.432

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 6.410703806870938

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)-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate

SMILES c1ccc(cc1)CC(C(C[NH+]2CC3CCCCC3CC2C(=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](C[N@@H+]1C[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)/p+1/fC31H48N3O6/h32-34H/q+1

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)/p+1/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:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:1.0267,5.911,0;1.1919,4.9247,0;1.7946,6.5516,0;2.1345,4.5755,0;2.7372,6.2025,0;2.9119,5.2126,0;3.8168,-.949,0;6.1206,5.6237,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.1249,10.0906,0;2.6039,-.5053,0;2.6125,1.5125,0;3.2877,9.5333,0;6.183,8.4629,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.9135,9.4664,0;4.5661,8.5286,0;5.3507,7.9084,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;3.8497,4.8653,0;4.0927,2.6424,0;4.7874,4.5179,0;4.44,3.5802,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;5.1348,5.4556,0;4.8006,-1.1287,0;6.759,4.854,0;3.5589,8.5651,0;5.9127,9.4257,0;5.3778,3.2328,0;6.4679,6.5614,0;.5579,6.0846,0;.8066,4.606,0;1.7099,7.0444,0;2.2171,4.0824,0;3.1211,6.5228,0;-.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;3.8059,10.4756,0;4.4745,10.4481,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;2.8229,9.3488,0;3.0556,9.9762,0;6.6476,8.6475,0;6.4152,8.0201,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;5.0874,9.9352,0;4.3934,8.0594,0;5.0013,7.5507,0;4.3129,-3.4265,0;3.3712,-3.7628,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.7321,-3.4601,0;2.3958,-2.5184,0;2.0931,-3.1574,0;3.676,4.3964,0;4.0234,5.3341,0;4.5616,2.4687,0;3.6238,2.8161,0;5.2563,4.3442,0;3.9712,3.7538,0;2.6775,-1.6214,0;4.8156,5.8405,0;5.7626,3.552,0;3.9768,.9121,0;

Duplicates CHEMBL105753_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105753_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105753_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105753_p7.sdf

Formula	C₃₁H₄₈N₃O₆
MW	558.74
InChIKey	UADOOGITMYZIDM-HRBWBTJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.46
logP	3.9704
PSA	110.56
MR	156.941
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.80824
PM7_Total_Energy_ev	-6781.53181
PM7_Electronic_Energy_ev	-74309.2071
PM7_Dipole_Debye	10.95334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.74
PM7_LUMO_Energy_ev	-3.124
PM7_COSMO_Area_square_ang	563.21
PM7_COSMO_Volue_cubic_ang	699.15
PM7_Electron_Affinity_ev	3.124
PM7_Ionization_Energy_ev	11.74
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-7.432
PM7_Electronigativity_ev	7.432
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	6.410703806870938
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)-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C[NH+]2CC3CCCCC3CC2C(=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](C[N@@H+]1C[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)/p+1/fC31H48N3O6/h32-34H/q+1
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)/p+1/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:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:1.0267,5.911,0;1.1919,4.9247,0;1.7946,6.5516,0;2.1345,4.5755,0;2.7372,6.2025,0;2.9119,5.2126,0;3.8168,-.949,0;6.1206,5.6237,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.1249,10.0906,0;2.6039,-.5053,0;2.6125,1.5125,0;3.2877,9.5333,0;6.183,8.4629,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.9135,9.4664,0;4.5661,8.5286,0;5.3507,7.9084,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;3.8497,4.8653,0;4.0927,2.6424,0;4.7874,4.5179,0;4.44,3.5802,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;5.1348,5.4556,0;4.8006,-1.1287,0;6.759,4.854,0;3.5589,8.5651,0;5.9127,9.4257,0;5.3778,3.2328,0;6.4679,6.5614,0;.5579,6.0846,0;.8066,4.606,0;1.7099,7.0444,0;2.2171,4.0824,0;3.1211,6.5228,0;-.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;3.8059,10.4756,0;4.4745,10.4481,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;2.8229,9.3488,0;3.0556,9.9762,0;6.6476,8.6475,0;6.4152,8.0201,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;5.0874,9.9352,0;4.3934,8.0594,0;5.0013,7.5507,0;4.3129,-3.4265,0;3.3712,-3.7628,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.7321,-3.4601,0;2.3958,-2.5184,0;2.0931,-3.1574,0;3.676,4.3964,0;4.0234,5.3341,0;4.5616,2.4687,0;3.6238,2.8161,0;5.2563,4.3442,0;3.9712,3.7538,0;2.6775,-1.6214,0;4.8156,5.8405,0;5.7626,3.552,0;3.9768,.9121,0;
Duplicates	CHEMBL105753_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105753_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105753_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105753_p7.sdf