CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109273_p7 (9957)

Formula C₃₁H₄₈N₃O₆

MW 558.74

InChIKey FKIFLFSCPVYJLA-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 2.95

logP 3.8279

PSA 110.56

MR 156.941

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.40671

PM7_Total_Energy_ev -6781.50007

PM7_Electronic_Energy_ev -77184.58773

PM7_Dipole_Debye 7.36154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.707

PM7_LUMO_Energy_ev -2.998

PM7_COSMO_Area_square_ang 532.16

PM7_COSMO_Volue_cubic_ang 704.13

PM7_Electron_Affinity_ev 2.998

PM7_Ionization_Energy_ev 11.707

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -7.3525

PM7_Electronigativity_ev 7.3525

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 6.207286284303594

OPENEYE_Name [(3~{R},3~{a}~{R},6~{a}~{R})-2,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-b]furan-3-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)OC4COC5C4COC5

Canonical_SMILES O=C(O[C@H]1CO[C@@H]2[C@H]1COC2)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)25-14-21-11-7-8-12-22(21)15-34(25)16-26(35)24(13-20-9-5-4-6-10-20)32-30(37)40-28-19-39-27-18-38-17-23(27)28/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)25-14-21-11-7-8-12-22(21)15-34(25)16-26(35)24(13-20-9-5-4-6-10-20)32-30(37)40-28-19-39-27-18-38-17-23(27)28/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:24,25,26,1,2,3,9,10,4,5,11,12,27,13,14,28,15,16,17,6,19,20,21,29,18,30,22,23,7,8,31,34,33,32,39,35,36,37,38,40/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;;;;;;s7s13;s11s13;s12s14s19;s15;s16s21;s17s21;;;;s6;;s27;s28s29;s24s25s26;s14s18s28;s7s31;s8s29;d7;d8;s15s16;s17s22;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;2.6039,-.5053,0;2.6125,1.5125,0;3.5626,8.5721,0;4.124,10.0897,0;6.1876,8.466,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.5619,8.5319,0;4.9089,9.4699,0;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;3.2919,9.5348,0;5.9159,9.434,0;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;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.5948,8.0732,0;3.0697,8.4879,0;3.8046,10.4744,0;4.4732,10.4475,0;6.6522,8.6506,0;6.4198,8.0232,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;4.2845,8.9479,0;5.0812,9.9393,0;5.0013,7.5507,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;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 CHEMBL109273_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109273_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109273_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109273_p7.sdf

Formula	C₃₁H₄₈N₃O₆
MW	558.74
InChIKey	FKIFLFSCPVYJLA-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	2.95
logP	3.8279
PSA	110.56
MR	156.941
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.40671
PM7_Total_Energy_ev	-6781.50007
PM7_Electronic_Energy_ev	-77184.58773
PM7_Dipole_Debye	7.36154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.707
PM7_LUMO_Energy_ev	-2.998
PM7_COSMO_Area_square_ang	532.16
PM7_COSMO_Volue_cubic_ang	704.13
PM7_Electron_Affinity_ev	2.998
PM7_Ionization_Energy_ev	11.707
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-7.3525
PM7_Electronigativity_ev	7.3525
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	6.207286284303594
OPENEYE_Name	[(3~{R},3~{a}~{R},6~{a}~{R})-2,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-b]furan-3-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)OC4COC5C4COC5
Canonical_SMILES	O=C(O[C@H]1CO[C@@H]2[C@H]1COC2)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)25-14-21-11-7-8-12-22(21)15-34(25)16-26(35)24(13-20-9-5-4-6-10-20)32-30(37)40-28-19-39-27-18-38-17-23(27)28/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)25-14-21-11-7-8-12-22(21)15-34(25)16-26(35)24(13-20-9-5-4-6-10-20)32-30(37)40-28-19-39-27-18-38-17-23(27)28/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:24,25,26,1,2,3,9,10,4,5,11,12,27,13,14,28,15,16,17,6,19,20,21,29,18,30,22,23,7,8,31,34,33,32,39,35,36,37,38,40/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;;;;;;s7s13;s11s13;s12s14s19;s15;s16s21;s17s21;;;;s6;;s27;s28s29;s24s25s26;s14s18s28;s7s31;s8s29;d7;d8;s15s16;s17s22;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;2.6039,-.5053,0;2.6125,1.5125,0;3.5626,8.5721,0;4.124,10.0897,0;6.1876,8.466,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.5619,8.5319,0;4.9089,9.4699,0;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;3.2919,9.5348,0;5.9159,9.434,0;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;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.5948,8.0732,0;3.0697,8.4879,0;3.8046,10.4744,0;4.4732,10.4475,0;6.6522,8.6506,0;6.4198,8.0232,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;4.2845,8.9479,0;5.0812,9.9393,0;5.0013,7.5507,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;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	CHEMBL109273_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109273_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109273_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109273_p7.sdf