CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194988 (2537648)

Formula C₃₅H₃₇NO₁₅

MW 711.68

InChIKey QIKYJBLETNZDCF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 16

HB_Donor 0

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 1.59

logP 2.6057

PSA 198.38

MR 171

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -561.46578

PM7_Total_Energy_ev -9414.05394

PM7_Electronic_Energy_ev -106090.28818

PM7_Dipole_Debye 5.32917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 621.74

PM7_COSMO_Volue_cubic_ang 825.87

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 3.2315401367434795

OPENEYE_Name 4-isoquinolyl (1~{S},4~{a}~{S},7~{a}~{S})-7-(acetoxymethyl)-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylate

SMILES c1ccc2c(c1)cncc2OC(=O)C3=COC(C4C3CC=C4COC(=O)C)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)Oc1cncc2c1cccc2)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI 1/C35H37NO15/c1-17(37)43-14-23-10-11-25-26(33(42)49-27-13-36-12-22-8-6-7-9-24(22)27)15-45-34(29(23)25)51-35-32(48-21(5)41)31(47-20(4)40)30(46-19(3)39)28(50-35)16-44-18(2)38/h6-10,12-13,15,25,28-32,34-35H,11,14,16H2,1-5H3

InChI_3D 1S/C35H37NO15/c1-17(37)43-14-23-10-11-25-26(33(42)49-27-13-36-12-22-8-6-7-9-24(22)27)15-45-34(29(23)25)51-35-32(48-21(5)41)31(47-20(4)40)30(46-19(3)39)28(50-35)16-44-18(2)38/h6-10,12-13,15,25,28-32,34-35H,11,14,16H2,1-5H3/t25-,28-,29-,30-,31+,32-,34+,35+/m1/s1

AuxInfo 1/0/N:32,33,30,29,31,1,2,3,4,10,20,5,6,34,11,35,18,19,16,15,17,7,13,8,21,12,9,26,22,24,23,25,14,27,28,36,41,42,39,38,40,37,49,50,43,47,46,48,45,44,51/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d6s8;;;d11;d10;s12;;;;;;s10;s12s20;s13s21;;s23;s23;s24;s22;s25;s15;s16;s17;s18;s19;s13;s26;d5s6;d14;d15;d16;d17;d18;d19;s11s27;s26s28;s9s14;s15s23;s16s24;s17s25;s18s34;s19s35;s27s28;s1;s2;s3;s4;s5;s6;s10;s11;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;/rC:0,1.0089,0;;.8707,1.5185,0;.8707,-.4993,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;2.6039,-.5053,0;5.8681,-4.0351,0;2.5852,-3.5131,0;3.456,-3.0101,0;5.2716,-4.8465,0;3.4615,-2.0101,0;.772,-10.0716,0;-1.4501,-7.4901,0;3.8696,-8.7393,0;6.8559,-6.9655,0;-1.791,-4.6672,0;5.2806,-3.2172,0;4.3211,-3.5228,0;4.3155,-4.5299,0;.8212,-7.6612,0;.177,-6.8963,0;1.8067,-7.4915,0;.5218,-5.9521,0;3.4448,-5.0217,0;2.1515,-6.5473,0;1.1121,-11.012,0;-2.0923,-8.2567,0;3.2252,-9.504,0;7.1595,-7.9183,0;-1.1489,-3.9006,0;5.5752,-5.7993,0;-.4632,-5.7793,0;3.4848,1.0014,0;4.3303,-1.5149,0;-.2125,-9.896,0;-1.7929,-6.5507,0;4.854,-8.915,0;7.5292,-6.2261,0;-2.7759,-4.4944,0;2.5795,-4.5189,0;1.5108,-5.7728,0;2.5983,-1.5053,0;1.4163,-9.3069,0;-.4652,-7.6629,0;3.5295,-7.7989,0;5.8789,-6.7521,0;-1.4481,-5.6066,0;2.7981,-5.7845,0;-.4338,1.2576,0;-.4326,-.2506,0;.8707,2.0185,0;.8712,-.9993,0;2.614,2.0125,0;3.9121,-.2597,0;6.3681,-4.0378,0;2.1528,-3.262,0;5.0799,-2.7592,0;5.715,-2.9696,0;3.886,-3.7691,0;4.364,-5.0275,0;.3881,-7.9112,0;-.256,-6.6463,0;1.8052,-7.9915,0;.5204,-5.4521,0;3.7634,-5.407,0;2.5838,-6.7986,0;.6419,-11.1821,0;1.5823,-10.842,0;1.2821,-11.4822,0;-2.4756,-7.9356,0;-1.709,-8.5778,0;-2.4133,-8.64,0;3.6076,-9.8262,0;2.8429,-9.1818,0;2.903,-9.8864,0;7.6359,-7.7665,0;6.6831,-8.0701,0;7.3113,-8.3947,0;-1.5322,-3.5795,0;-.8278,-3.5172,0;-.7656,-4.2216,0;5.0988,-5.9512,0;6.0516,-5.6475,0;-.3768,-5.2869,0;-.5496,-6.2718,0;

Duplicates CHEMBL5194988

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194988.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194988.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194988.sdf

Formula	C₃₅H₃₇NO₁₅
MW	711.68
InChIKey	QIKYJBLETNZDCF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	16
HB_Donor	0
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	1.59
logP	2.6057
PSA	198.38
MR	171
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-561.46578
PM7_Total_Energy_ev	-9414.05394
PM7_Electronic_Energy_ev	-106090.28818
PM7_Dipole_Debye	5.32917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	621.74
PM7_COSMO_Volue_cubic_ang	825.87
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	3.2315401367434795
OPENEYE_Name	4-isoquinolyl (1~{S},4~{a}~{S},7~{a}~{S})-7-(acetoxymethyl)-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILES	c1ccc2c(c1)cncc2OC(=O)C3=COC(C4C3CC=C4COC(=O)C)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)Oc1cncc2c1cccc2)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C35H37NO15/c1-17(37)43-14-23-10-11-25-26(33(42)49-27-13-36-12-22-8-6-7-9-24(22)27)15-45-34(29(23)25)51-35-32(48-21(5)41)31(47-20(4)40)30(46-19(3)39)28(50-35)16-44-18(2)38/h6-10,12-13,15,25,28-32,34-35H,11,14,16H2,1-5H3
InChI_3D	1S/C35H37NO15/c1-17(37)43-14-23-10-11-25-26(33(42)49-27-13-36-12-22-8-6-7-9-24(22)27)15-45-34(29(23)25)51-35-32(48-21(5)41)31(47-20(4)40)30(46-19(3)39)28(50-35)16-44-18(2)38/h6-10,12-13,15,25,28-32,34-35H,11,14,16H2,1-5H3/t25-,28-,29-,30-,31+,32-,34+,35+/m1/s1
AuxInfo	1/0/N:32,33,30,29,31,1,2,3,4,10,20,5,6,34,11,35,18,19,16,15,17,7,13,8,21,12,9,26,22,24,23,25,14,27,28,36,41,42,39,38,40,37,49,50,43,47,46,48,45,44,51/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d6s8;;;d11;d10;s12;;;;;;s10;s12s20;s13s21;;s23;s23;s24;s22;s25;s15;s16;s17;s18;s19;s13;s26;d5s6;d14;d15;d16;d17;d18;d19;s11s27;s26s28;s9s14;s15s23;s16s24;s17s25;s18s34;s19s35;s27s28;s1;s2;s3;s4;s5;s6;s10;s11;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;/rC:0,1.0089,0;;.8707,1.5185,0;.8707,-.4993,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;2.6039,-.5053,0;5.8681,-4.0351,0;2.5852,-3.5131,0;3.456,-3.0101,0;5.2716,-4.8465,0;3.4615,-2.0101,0;.772,-10.0716,0;-1.4501,-7.4901,0;3.8696,-8.7393,0;6.8559,-6.9655,0;-1.791,-4.6672,0;5.2806,-3.2172,0;4.3211,-3.5228,0;4.3155,-4.5299,0;.8212,-7.6612,0;.177,-6.8963,0;1.8067,-7.4915,0;.5218,-5.9521,0;3.4448,-5.0217,0;2.1515,-6.5473,0;1.1121,-11.012,0;-2.0923,-8.2567,0;3.2252,-9.504,0;7.1595,-7.9183,0;-1.1489,-3.9006,0;5.5752,-5.7993,0;-.4632,-5.7793,0;3.4848,1.0014,0;4.3303,-1.5149,0;-.2125,-9.896,0;-1.7929,-6.5507,0;4.854,-8.915,0;7.5292,-6.2261,0;-2.7759,-4.4944,0;2.5795,-4.5189,0;1.5108,-5.7728,0;2.5983,-1.5053,0;1.4163,-9.3069,0;-.4652,-7.6629,0;3.5295,-7.7989,0;5.8789,-6.7521,0;-1.4481,-5.6066,0;2.7981,-5.7845,0;-.4338,1.2576,0;-.4326,-.2506,0;.8707,2.0185,0;.8712,-.9993,0;2.614,2.0125,0;3.9121,-.2597,0;6.3681,-4.0378,0;2.1528,-3.262,0;5.0799,-2.7592,0;5.715,-2.9696,0;3.886,-3.7691,0;4.364,-5.0275,0;.3881,-7.9112,0;-.256,-6.6463,0;1.8052,-7.9915,0;.5204,-5.4521,0;3.7634,-5.407,0;2.5838,-6.7986,0;.6419,-11.1821,0;1.5823,-10.842,0;1.2821,-11.4822,0;-2.4756,-7.9356,0;-1.709,-8.5778,0;-2.4133,-8.64,0;3.6076,-9.8262,0;2.8429,-9.1818,0;2.903,-9.8864,0;7.6359,-7.7665,0;6.6831,-8.0701,0;7.3113,-8.3947,0;-1.5322,-3.5795,0;-.8278,-3.5172,0;-.7656,-4.2216,0;5.0988,-5.9512,0;6.0516,-5.6475,0;-.3768,-5.2869,0;-.5496,-6.2718,0;
Duplicates	CHEMBL5194988
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194988.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194988.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194988.sdf