CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109536_s0_p7 (10247)

Formula C₁₉H₃₄NO₈

MW 404.48

InChIKey VIQMGGUIFLUSQD-OEPCHLOJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 9

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 0.2447

PSA 89.28

MR 101.597

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.12006

PM7_Total_Energy_ev -5334.59777

PM7_Electronic_Energy_ev -49863.17711

PM7_Dipole_Debye 11.54367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.218

PM7_LUMO_Energy_ev -3.524

PM7_COSMO_Area_square_ang 376.24

PM7_COSMO_Volue_cubic_ang 493.72

PM7_Electron_Affinity_ev 3.524

PM7_Ionization_Energy_ev 12.218

PM7_Energy_Gap_ev 8.694

PM7_Global_Hardness_ev 4.347

PM7_Global_Softness_ev 0.23004370830457788

PM7_Chemical_Potential_ev -7.871

PM7_Electronigativity_ev 7.871

PM7_Back_Donation_Energy_ev -1.08675

PM7_Electrophilicity_ev 7.125907637451116

OPENEYE_Name (2~{R})-1-morpholin-4-ium-4-yl-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 C1COCC[NH+]1CC(COCC2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)O

Canonical_SMILES O[C@H](C[NH+]1CCOCC1)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/p+1/fC19H34NO8/h20H/q+1

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/p+1/t12-,13-,14+,15+,16+,17+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.5571,-6.5122,0;-1.3801,-5.5195,0;-.7796,-7.1544,0;-.4335,-5.174,0;.1624,-6.8187,0;-2.9962,-5.7435,0;.208,-8.4363,0;-4.0709,-4.3624,0;-4.482,-6.6681,0;-.4585,-10.0544,0;1.0878,-8.9116,0;.3331,-4.532,0;1.9911,-1.8392,0;1.8665,-3.2479,0;2.6331,-2.6058,0;.8675,-.4975,0;.8675,1.5129,0;-2.5557,-6.6507,0;-2.2695,-5.0445,0;-.7514,-8.154,0;.3376,-5.8236,0;.7726,-7.6108,0;3.3998,-1.9638,0;1.0998,-3.8899,0;-.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;-1.0877,-6.3398,0;-1.345,-5.0207,0;-1.2289,-7.3738,0;-.6835,-4.741,0;.6479,-6.6993,0;-3.6763,-4.0554,0;-4.4655,-4.6695,0;-4.378,-3.9678,0;-4.7462,-6.2436,0;-4.2178,-7.0926,0;-4.9065,-6.9323,0;-.9209,-9.864,0;.0038,-10.2448,0;-.649,-10.5167,0;.8501,-9.3515,0;1.3255,-8.4717,0;1.5277,-9.1493,0;.6542,-4.9153,0;.0121,-4.1486,0;1.6077,-2.1602,0;2.3744,-1.5181,0;2.1875,-3.6312,0;1.5454,-2.8645,0;2.9542,-2.9892,0;3.8695,-2.1352,0;.5465,-.8808,0;

Duplicates CHEMBL109536_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109536_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109536_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109536_s0_p7.sdf

Formula	C₁₉H₃₄NO₈
MW	404.48
InChIKey	VIQMGGUIFLUSQD-OEPCHLOJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	9
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	0.2447
PSA	89.28
MR	101.597
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.12006
PM7_Total_Energy_ev	-5334.59777
PM7_Electronic_Energy_ev	-49863.17711
PM7_Dipole_Debye	11.54367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.218
PM7_LUMO_Energy_ev	-3.524
PM7_COSMO_Area_square_ang	376.24
PM7_COSMO_Volue_cubic_ang	493.72
PM7_Electron_Affinity_ev	3.524
PM7_Ionization_Energy_ev	12.218
PM7_Energy_Gap_ev	8.694
PM7_Global_Hardness_ev	4.347
PM7_Global_Softness_ev	0.23004370830457788
PM7_Chemical_Potential_ev	-7.871
PM7_Electronigativity_ev	7.871
PM7_Back_Donation_Energy_ev	-1.08675
PM7_Electrophilicity_ev	7.125907637451116
OPENEYE_Name	(2~{R})-1-morpholin-4-ium-4-yl-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	C1COCC[NH+]1CC(COCC2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)O
Canonical_SMILES	O[C@H](C[NH+]1CCOCC1)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/p+1/fC19H34NO8/h20H/q+1
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/p+1/t12-,13-,14+,15+,16+,17+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.5571,-6.5122,0;-1.3801,-5.5195,0;-.7796,-7.1544,0;-.4335,-5.174,0;.1624,-6.8187,0;-2.9962,-5.7435,0;.208,-8.4363,0;-4.0709,-4.3624,0;-4.482,-6.6681,0;-.4585,-10.0544,0;1.0878,-8.9116,0;.3331,-4.532,0;1.9911,-1.8392,0;1.8665,-3.2479,0;2.6331,-2.6058,0;.8675,-.4975,0;.8675,1.5129,0;-2.5557,-6.6507,0;-2.2695,-5.0445,0;-.7514,-8.154,0;.3376,-5.8236,0;.7726,-7.6108,0;3.3998,-1.9638,0;1.0998,-3.8899,0;-.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;-1.0877,-6.3398,0;-1.345,-5.0207,0;-1.2289,-7.3738,0;-.6835,-4.741,0;.6479,-6.6993,0;-3.6763,-4.0554,0;-4.4655,-4.6695,0;-4.378,-3.9678,0;-4.7462,-6.2436,0;-4.2178,-7.0926,0;-4.9065,-6.9323,0;-.9209,-9.864,0;.0038,-10.2448,0;-.649,-10.5167,0;.8501,-9.3515,0;1.3255,-8.4717,0;1.5277,-9.1493,0;.6542,-4.9153,0;.0121,-4.1486,0;1.6077,-2.1602,0;2.3744,-1.5181,0;2.1875,-3.6312,0;1.5454,-2.8645,0;2.9542,-2.9892,0;3.8695,-2.1352,0;.5465,-.8808,0;
Duplicates	CHEMBL109536_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109536_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109536_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109536_s0_p7.sdf