CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109536_s0_p0 (10246)

Formula C₁₉H₃₃NO₈

MW 403.47

InChIKey VIQMGGUIFLUSQD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 9

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 0.0305

PSA 88.08

MR 100.635

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.83131

PM7_Total_Energy_ev -5326.84902

PM7_Electronic_Energy_ev -48242.72848

PM7_Dipole_Debye 1.11558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev 1.527

PM7_COSMO_Area_square_ang 387.39

PM7_COSMO_Volue_cubic_ang 492.42

PM7_Electron_Affinity_ev -1.527

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 10.267

PM7_Global_Hardness_ev 5.1335

PM7_Global_Softness_ev 0.19479887016655303

PM7_Chemical_Potential_ev -3.6065

PM7_Electronigativity_ev 3.6065

PM7_Back_Donation_Energy_ev -1.283375

PM7_Electrophilicity_ev 1.2668590873672934

OPENEYE_Name (2~{R})-1-morpholino-3-[[(1~{S},2~{S},6~{S},8~{R},9~{S})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-8-yl]methoxy]propan-2-ol

SMILES C1COCCN1CC(COCC2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)O

Canonical_SMILES O[C@H](CN1CCOCC1)COC[C@H]1O[C@H]2OC(O[C@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C

InChI 1/C19H33NO8/c1-18(2)25-14-13(11-23-10-12(21)9-20-5-7-22-8-6-20)24-17-16(15(14)26-18)27-19(3,4)28-17/h12-17,21H,5-11H2,1-4H3

InChI_3D 1S/C19H33NO8/c1-18(2)25-14-13(11-23-10-12(21)9-20-5-7-22-8-6-20)24-17-16(15(14)26-18)27-19(3,4)28-17/h12-17,21H,5-11H2,1-4H3/t12-,13-,14+,15+,16+,17+/m1/s1

AuxInfo 1/0/N:12,13,14,15,1,2,3,4,17,18,16,19,8,6,5,7,9,10,11,20,27,21,28,25,23,22,24,26/E:(1,2)(3,4)(5,6)(7,8)/rA:61cCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s7;;;s10;s10;s11;s11;s8;;;s17s18;s1s2s17;s3s4;s5s10;s6s10;s7s11;s8s9;s9s11;s19;s16s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s27;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.1721,-8.218,0;.5246,-7.445,0;2.1636,-8.0343,0;.8675,-6.4975,0;2.511,-7.0966,0;-.3412,-8.8278,0;3.7805,-8.1002,0;-2.0901,-8.7651,0;-.4813,-9.818,0;4.2448,-8.9859,0;5.4067,-7.4539,0;.8675,-5.4975,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,1.5129,0;.6371,-9.0726,0;-.4105,-7.8219,0;2.9481,-8.6545,0;1.8606,-6.3233,0;3.5102,-7.1373,0;1.8675,-2.4975,0;.8675,-4.4975,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.3413,-7.7475,0;.1648,-7.0978,0;2.0433,-8.5196,0;.375,-6.4111,0;2.7312,-6.6477,0;-2.0722,-8.2654,0;-2.108,-9.2648,0;-2.5898,-8.7472,0;-.9763,-9.7479,0;.0138,-9.888,0;-.5513,-10.313,0;3.802,-9.218,0;4.6876,-8.7537,0;4.477,-9.4287,0;5.5914,-7.9185,0;5.2221,-6.9892,0;5.8714,-7.2692,0;1.3675,-5.4975,0;.3675,-5.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;.3675,-2.4975,0;2.1175,-2.0645,0;

Duplicates CHEMBL109536_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109536_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109536_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109536_s0_p0.sdf

Formula	C₁₉H₃₃NO₈
MW	403.47
InChIKey	VIQMGGUIFLUSQD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	9
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	0.0305
PSA	88.08
MR	100.635
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.83131
PM7_Total_Energy_ev	-5326.84902
PM7_Electronic_Energy_ev	-48242.72848
PM7_Dipole_Debye	1.11558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	1.527
PM7_COSMO_Area_square_ang	387.39
PM7_COSMO_Volue_cubic_ang	492.42
PM7_Electron_Affinity_ev	-1.527
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	10.267
PM7_Global_Hardness_ev	5.1335
PM7_Global_Softness_ev	0.19479887016655303
PM7_Chemical_Potential_ev	-3.6065
PM7_Electronigativity_ev	3.6065
PM7_Back_Donation_Energy_ev	-1.283375
PM7_Electrophilicity_ev	1.2668590873672934
OPENEYE_Name	(2~{R})-1-morpholino-3-[[(1~{S},2~{S},6~{S},8~{R},9~{S})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-8-yl]methoxy]propan-2-ol
SMILES	C1COCCN1CC(COCC2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)O
Canonical_SMILES	O[C@H](CN1CCOCC1)COC[C@H]1O[C@H]2OC(O[C@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
InChI	1/C19H33NO8/c1-18(2)25-14-13(11-23-10-12(21)9-20-5-7-22-8-6-20)24-17-16(15(14)26-18)27-19(3,4)28-17/h12-17,21H,5-11H2,1-4H3
InChI_3D	1S/C19H33NO8/c1-18(2)25-14-13(11-23-10-12(21)9-20-5-7-22-8-6-20)24-17-16(15(14)26-18)27-19(3,4)28-17/h12-17,21H,5-11H2,1-4H3/t12-,13-,14+,15+,16+,17+/m1/s1
AuxInfo	1/0/N:12,13,14,15,1,2,3,4,17,18,16,19,8,6,5,7,9,10,11,20,27,21,28,25,23,22,24,26/E:(1,2)(3,4)(5,6)(7,8)/rA:61cCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s7;;;s10;s10;s11;s11;s8;;;s17s18;s1s2s17;s3s4;s5s10;s6s10;s7s11;s8s9;s9s11;s19;s16s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s27;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.1721,-8.218,0;.5246,-7.445,0;2.1636,-8.0343,0;.8675,-6.4975,0;2.511,-7.0966,0;-.3412,-8.8278,0;3.7805,-8.1002,0;-2.0901,-8.7651,0;-.4813,-9.818,0;4.2448,-8.9859,0;5.4067,-7.4539,0;.8675,-5.4975,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,1.5129,0;.6371,-9.0726,0;-.4105,-7.8219,0;2.9481,-8.6545,0;1.8606,-6.3233,0;3.5102,-7.1373,0;1.8675,-2.4975,0;.8675,-4.4975,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.3413,-7.7475,0;.1648,-7.0978,0;2.0433,-8.5196,0;.375,-6.4111,0;2.7312,-6.6477,0;-2.0722,-8.2654,0;-2.108,-9.2648,0;-2.5898,-8.7472,0;-.9763,-9.7479,0;.0138,-9.888,0;-.5513,-10.313,0;3.802,-9.218,0;4.6876,-8.7537,0;4.477,-9.4287,0;5.5914,-7.9185,0;5.2221,-6.9892,0;5.8714,-7.2692,0;1.3675,-5.4975,0;.3675,-5.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;.3675,-2.4975,0;2.1175,-2.0645,0;
Duplicates	CHEMBL109536_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109536_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109536_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109536_s0_p0.sdf