CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105889_p7 (6145)

Formula C₁₈H₂₂NO₃

MW 300.38

InChIKey YYVGPXOJLKKKCW-ZSQPXUFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.6753

PSA 43.88

MR 89.6542

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.05924

PM7_Total_Energy_ev -3573.2607

PM7_Electronic_Energy_ev -27222.39795

PM7_Dipole_Debye 17.79768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.966

PM7_LUMO_Energy_ev -3.605

PM7_COSMO_Area_square_ang 324.42

PM7_COSMO_Volue_cubic_ang 366.1

PM7_Electron_Affinity_ev 3.605

PM7_Ionization_Energy_ev 10.966

PM7_Energy_Gap_ev 7.361

PM7_Global_Hardness_ev 3.6805

PM7_Global_Softness_ev 0.27170221437304715

PM7_Chemical_Potential_ev -7.2855

PM7_Electronigativity_ev 7.2855

PM7_Back_Donation_Energy_ev -0.920125

PM7_Electrophilicity_ev 7.21077438527374

OPENEYE_Name [(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methylbenzofuran-7-carboxylate

SMILES c1cc2c(coc2c(c1)C(=O)OC3CC4CCC(C3)[NH+]4C)C

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cccc2c1occ2C

InChI 1/C18H21NO3/c1-11-10-21-17-15(11)4-3-5-16(17)18(20)22-14-8-12-6-7-13(9-14)19(12)2/h3-5,10,12-14H,6-9H2,1-2H3/p+1/fC18H22NO3/h19H/q+1

InChI_3D 1S/C18H21NO3/c1-11-10-21-17-15(11)4-3-5-16(17)18(20)22-14-8-12-6-7-13(9-14)19(12)2/h3-5,10,12-14H,6-9H2,1-2H3/p+1/t12-,13+,14-

AuxInfo 1/1/N:17,18,1,2,3,10,11,12,13,4,7,14,15,16,5,6,8,9,19,20,21,22/E:(6,7)(8,9)(12,13)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s5;d5s6;s6;;s10;;;s10s12;s11s13;s12s13;s7;;s14s15s18;d9;s4s8;s9s16;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:3.9636,-.6328,0;4.5916,.1461,0;2.9703,-.4747,0;3.984,2.6911,0;4.2376,1.0814,0;2.605,.4623,0;4.6956,1.9784,0;3.2432,1.2397,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;5.6834,2.134,0;-1.1924,4.4541,0;-1.9728,3.8288,0;1.2598,1.5533,0;3.0865,2.2345,0;.9876,-.1572,0;4.1431,-1.0995,0;5.0854,.0673,0;2.6565,-.864,0;4.0626,3.1849,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;5.6056,2.6279,0;5.7613,1.6401,0;6.1773,2.2118,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;

Duplicates CHEMBL105889_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105889_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105889_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105889_p7.sdf

Formula	C₁₈H₂₂NO₃
MW	300.38
InChIKey	YYVGPXOJLKKKCW-ZSQPXUFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.6753
PSA	43.88
MR	89.6542
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.05924
PM7_Total_Energy_ev	-3573.2607
PM7_Electronic_Energy_ev	-27222.39795
PM7_Dipole_Debye	17.79768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.966
PM7_LUMO_Energy_ev	-3.605
PM7_COSMO_Area_square_ang	324.42
PM7_COSMO_Volue_cubic_ang	366.1
PM7_Electron_Affinity_ev	3.605
PM7_Ionization_Energy_ev	10.966
PM7_Energy_Gap_ev	7.361
PM7_Global_Hardness_ev	3.6805
PM7_Global_Softness_ev	0.27170221437304715
PM7_Chemical_Potential_ev	-7.2855
PM7_Electronigativity_ev	7.2855
PM7_Back_Donation_Energy_ev	-0.920125
PM7_Electrophilicity_ev	7.21077438527374
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methylbenzofuran-7-carboxylate
SMILES	c1cc2c(coc2c(c1)C(=O)OC3CC4CCC(C3)[NH+]4C)C
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cccc2c1occ2C
InChI	1/C18H21NO3/c1-11-10-21-17-15(11)4-3-5-16(17)18(20)22-14-8-12-6-7-13(9-14)19(12)2/h3-5,10,12-14H,6-9H2,1-2H3/p+1/fC18H22NO3/h19H/q+1
InChI_3D	1S/C18H21NO3/c1-11-10-21-17-15(11)4-3-5-16(17)18(20)22-14-8-12-6-7-13(9-14)19(12)2/h3-5,10,12-14H,6-9H2,1-2H3/p+1/t12-,13+,14-
AuxInfo	1/1/N:17,18,1,2,3,10,11,12,13,4,7,14,15,16,5,6,8,9,19,20,21,22/E:(6,7)(8,9)(12,13)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s5;d5s6;s6;;s10;;;s10s12;s11s13;s12s13;s7;;s14s15s18;d9;s4s8;s9s16;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:3.9636,-.6328,0;4.5916,.1461,0;2.9703,-.4747,0;3.984,2.6911,0;4.2376,1.0814,0;2.605,.4623,0;4.6956,1.9784,0;3.2432,1.2397,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;5.6834,2.134,0;-1.1924,4.4541,0;-1.9728,3.8288,0;1.2598,1.5533,0;3.0865,2.2345,0;.9876,-.1572,0;4.1431,-1.0995,0;5.0854,.0673,0;2.6565,-.864,0;4.0626,3.1849,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;5.6056,2.6279,0;5.7613,1.6401,0;6.1773,2.2118,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;
Duplicates	CHEMBL105889_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105889_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105889_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105889_p7.sdf