CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188118 (2530064)

Formula C₃₁H₃₅NO₁₅

MW 661.62

InChIKey AGNFBPYUUAHHMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 85

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 0.53

logP 1.4525

PSA 198.38

MR 153.494

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -582.4314

PM7_Total_Energy_ev -8896.03132

PM7_Electronic_Energy_ev -95727.25888

PM7_Dipole_Debye 2.18957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.906

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 574.73

PM7_COSMO_Volue_cubic_ang 770.18

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 9.906

PM7_Energy_Gap_ev 9.437

PM7_Global_Hardness_ev 4.7185

PM7_Global_Softness_ev 0.2119317579739324

PM7_Chemical_Potential_ev -5.1875

PM7_Electronigativity_ev 5.1875

PM7_Back_Donation_Energy_ev -1.179625

PM7_Electrophilicity_ev 2.8515583607078523

OPENEYE_Name 4-pyridyl (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 c1cnccc1OC(=O)C2=COC(C3C2CC=C3COC(=O)C)OC4C(C(C(C(O4)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)Oc1ccncc1)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/C31H35NO15/c1-15(33)39-12-20-6-7-22-23(29(38)45-21-8-10-32-11-9-21)13-41-30(25(20)22)47-31-28(44-19(5)37)27(43-18(4)36)26(42-17(3)35)24(46-31)14-40-16(2)34/h6,8-11,13,22,24-28,30-31H,7,12,14H2,1-5H3

InChI_3D 1S/C31H35NO15/c1-15(33)39-12-20-6-7-22-23(29(38)45-21-8-10-32-11-9-21)13-41-30(25(20)22)47-31-28(44-19(5)37)27(43-18(4)36)26(42-17(3)35)24(46-31)14-40-16(2)34/h6,8-11,13,22,24-28,30-31H,7,12,14H2,1-5H3/t22-,24-,25-,26-,27+,28-,30+,31+/m1/s1

AuxInfo 1/0/N:28,29,26,25,27,6,16,1,2,3,4,30,7,31,14,15,12,11,13,9,5,17,8,22,18,20,19,21,10,23,24,32,37,38,35,34,36,33,45,46,39,43,42,44,41,40,47/E:(8,9)(10,11)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;d7;d6;s8;;;;;;s6;s8s16;s9s17;;s19;s19;s20;s18;s21;s11;s12;s13;s14;s15;s9;s22;s3d4;d10;d11;d12;d13;d14;d15;s7s23;s22s24;s5s10;s11s19;s12s20;s13s21;s14s30;s15s31;s23s24;s1;s2;s3;s4;s6;s7;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.5518,-3.5115,0;1.734,-3.0079,0;.866,-2.5,0;-.9598,-4.3263,0;.866,-1.5,0;3.9924,-10.1512,0;6.7072,-8.1597,0;.9023,-8.8016,0;-2.5559,-6.4364,0;7.3249,-4.6356,0;-.9598,-2.6969,0;-.002,-3.0079,0;-.002,-4.015,0;3.9566,-7.7405,0;4.6051,-6.9792,0;2.9721,-7.5653,0;4.2655,-6.0331,0;.866,-4.5116,0;2.6325,-6.6192,0;4.9778,-9.981,0;7.3451,-8.9299,0;-.0832,-8.9718,0;-2.8648,-7.3875,0;6.687,-3.8655,0;-1.2687,-5.2774,0;5.9909,-5.7404,0;0,2.0104,0;1.7321,-1,0;3.6471,-11.0897,0;7.0553,-7.2222,0;1.5423,-9.5699,0;-3.225,-5.6933,0;8.3108,-4.4684,0;1.734,-4.0137,0;3.2775,-5.8483,0;0,-1,0;3.3523,-9.3829,0;5.7213,-8.327,0;1.2476,-7.8631,0;-1.5777,-6.2284,0;6.9768,-5.5731,0;1.9902,-5.8528,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0518,-3.5115,0;2.1678,-2.7592,0;-.7564,-2.2401,0;-1.3928,-2.4469,0;.4318,-3.2566,0;-.0532,-4.5124,0;4.3883,-7.9929,0;5.0395,-6.7316,0;2.9708,-8.0653,0;4.2697,-5.5332,0;.5453,-4.8952,0;2.1989,-6.8681,0;5.0629,-10.4737,0;4.8927,-9.4883,0;5.4705,-9.8959,0;7.7302,-8.6109,0;6.96,-9.2488,0;7.664,-9.315,0;.0019,-9.4645,0;-.1682,-8.4791,0;-.5759,-9.0569,0;-3.3404,-7.233,0;-2.3893,-7.542,0;-3.0193,-7.863,0;7.0721,-3.5465,0;6.3019,-4.1844,0;6.3681,-3.4804,0;-1.7443,-5.1229,0;-.7932,-5.4319,0;5.9072,-5.2474,0;6.0745,-6.2333,0;

Duplicates CHEMBL5188118

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188118.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188118.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188118.sdf

Formula	C₃₁H₃₅NO₁₅
MW	661.62
InChIKey	AGNFBPYUUAHHMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	85
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	0.53
logP	1.4525
PSA	198.38
MR	153.494
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-582.4314
PM7_Total_Energy_ev	-8896.03132
PM7_Electronic_Energy_ev	-95727.25888
PM7_Dipole_Debye	2.18957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.906
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	574.73
PM7_COSMO_Volue_cubic_ang	770.18
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	9.906
PM7_Energy_Gap_ev	9.437
PM7_Global_Hardness_ev	4.7185
PM7_Global_Softness_ev	0.2119317579739324
PM7_Chemical_Potential_ev	-5.1875
PM7_Electronigativity_ev	5.1875
PM7_Back_Donation_Energy_ev	-1.179625
PM7_Electrophilicity_ev	2.8515583607078523
OPENEYE_Name	4-pyridyl (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	c1cnccc1OC(=O)C2=COC(C3C2CC=C3COC(=O)C)OC4C(C(C(C(O4)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)Oc1ccncc1)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/C31H35NO15/c1-15(33)39-12-20-6-7-22-23(29(38)45-21-8-10-32-11-9-21)13-41-30(25(20)22)47-31-28(44-19(5)37)27(43-18(4)36)26(42-17(3)35)24(46-31)14-40-16(2)34/h6,8-11,13,22,24-28,30-31H,7,12,14H2,1-5H3
InChI_3D	1S/C31H35NO15/c1-15(33)39-12-20-6-7-22-23(29(38)45-21-8-10-32-11-9-21)13-41-30(25(20)22)47-31-28(44-19(5)37)27(43-18(4)36)26(42-17(3)35)24(46-31)14-40-16(2)34/h6,8-11,13,22,24-28,30-31H,7,12,14H2,1-5H3/t22-,24-,25-,26-,27+,28-,30+,31+/m1/s1
AuxInfo	1/0/N:28,29,26,25,27,6,16,1,2,3,4,30,7,31,14,15,12,11,13,9,5,17,8,22,18,20,19,21,10,23,24,32,37,38,35,34,36,33,45,46,39,43,42,44,41,40,47/E:(8,9)(10,11)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;d7;d6;s8;;;;;;s6;s8s16;s9s17;;s19;s19;s20;s18;s21;s11;s12;s13;s14;s15;s9;s22;s3d4;d10;d11;d12;d13;d14;d15;s7s23;s22s24;s5s10;s11s19;s12s20;s13s21;s14s30;s15s31;s23s24;s1;s2;s3;s4;s6;s7;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.5518,-3.5115,0;1.734,-3.0079,0;.866,-2.5,0;-.9598,-4.3263,0;.866,-1.5,0;3.9924,-10.1512,0;6.7072,-8.1597,0;.9023,-8.8016,0;-2.5559,-6.4364,0;7.3249,-4.6356,0;-.9598,-2.6969,0;-.002,-3.0079,0;-.002,-4.015,0;3.9566,-7.7405,0;4.6051,-6.9792,0;2.9721,-7.5653,0;4.2655,-6.0331,0;.866,-4.5116,0;2.6325,-6.6192,0;4.9778,-9.981,0;7.3451,-8.9299,0;-.0832,-8.9718,0;-2.8648,-7.3875,0;6.687,-3.8655,0;-1.2687,-5.2774,0;5.9909,-5.7404,0;0,2.0104,0;1.7321,-1,0;3.6471,-11.0897,0;7.0553,-7.2222,0;1.5423,-9.5699,0;-3.225,-5.6933,0;8.3108,-4.4684,0;1.734,-4.0137,0;3.2775,-5.8483,0;0,-1,0;3.3523,-9.3829,0;5.7213,-8.327,0;1.2476,-7.8631,0;-1.5777,-6.2284,0;6.9768,-5.5731,0;1.9902,-5.8528,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0518,-3.5115,0;2.1678,-2.7592,0;-.7564,-2.2401,0;-1.3928,-2.4469,0;.4318,-3.2566,0;-.0532,-4.5124,0;4.3883,-7.9929,0;5.0395,-6.7316,0;2.9708,-8.0653,0;4.2697,-5.5332,0;.5453,-4.8952,0;2.1989,-6.8681,0;5.0629,-10.4737,0;4.8927,-9.4883,0;5.4705,-9.8959,0;7.7302,-8.6109,0;6.96,-9.2488,0;7.664,-9.315,0;.0019,-9.4645,0;-.1682,-8.4791,0;-.5759,-9.0569,0;-3.3404,-7.233,0;-2.3893,-7.542,0;-3.0193,-7.863,0;7.0721,-3.5465,0;6.3019,-4.1844,0;6.3681,-3.4804,0;-1.7443,-5.1229,0;-.7932,-5.4319,0;5.9072,-5.2474,0;6.0745,-6.2333,0;
Duplicates	CHEMBL5188118
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188118.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188118.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188118.sdf