CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108887_p7 (9510)

Formula C₁₈H₂₂NO₃

MW 300.38

InChIKey YAVXFMZHKPLUCF-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 3.42

logP 3.6753

PSA 43.88

MR 89.6542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.82005

PM7_Total_Energy_ev -3573.35917

PM7_Electronic_Energy_ev -27293.27705

PM7_Dipole_Debye 17.69608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.926

PM7_LUMO_Energy_ev -3.6

PM7_COSMO_Area_square_ang 326.2

PM7_COSMO_Volue_cubic_ang 366.94

PM7_Electron_Affinity_ev 3.6

PM7_Ionization_Energy_ev 10.926

PM7_Energy_Gap_ev 7.326

PM7_Global_Hardness_ev 3.663

PM7_Global_Softness_ev 0.273000273000273

PM7_Chemical_Potential_ev -7.263

PM7_Electronigativity_ev 7.263

PM7_Back_Donation_Energy_ev -0.91575

PM7_Electrophilicity_ev 7.200541769041769

OPENEYE_Name [(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-methylbenzofuran-7-carboxylate

SMILES c1cc2cc(oc2c(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)c1cccc2c1oc(c2)C

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

InChI_3D 1S/C18H21NO3/c1-11-8-12-4-3-5-16(17(12)21-11)18(20)22-15-9-13-6-7-14(10-15)19(13)2/h3-5,8,13-15H,6-7,9-10H2,1-2H3/p+1/t13-,14+,15-

AuxInfo 1/1/N:17,18,1,2,3,10,11,4,12,13,8,5,14,15,16,6,7,9,19,20,21,22/E:(6,7)(9,10)(13,14)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d3;d5s6;d4;s6;;s10;;;s10s12;s11s13;s12s13;s8;;s14s15s18;d9;s7s8;s9s16;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:4.2365,1.0816,0;4.5916,.1461,0;3.2432,1.2397,0;4.1217,-1.6278,0;3.9648,-.633,0;2.605,.4623,0;2.9703,-.4747,0;3.224,-2.0844,0;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;;3.0667,-3.072,0;-1.1924,4.4541,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.5125,-1.3717,0;.9876,-.1572,0;4.552,1.4695,0;5.0855,.0678,0;3.0657,1.7071,0;4.567,-1.8551,0;-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;2.5729,-2.9934,0;3.5605,-3.1506,0;2.9881,-3.5658,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;

Duplicates CHEMBL108887_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108887_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108887_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108887_p7.sdf

Formula	C₁₈H₂₂NO₃
MW	300.38
InChIKey	YAVXFMZHKPLUCF-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	3.42
logP	3.6753
PSA	43.88
MR	89.6542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.82005
PM7_Total_Energy_ev	-3573.35917
PM7_Electronic_Energy_ev	-27293.27705
PM7_Dipole_Debye	17.69608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.926
PM7_LUMO_Energy_ev	-3.6
PM7_COSMO_Area_square_ang	326.2
PM7_COSMO_Volue_cubic_ang	366.94
PM7_Electron_Affinity_ev	3.6
PM7_Ionization_Energy_ev	10.926
PM7_Energy_Gap_ev	7.326
PM7_Global_Hardness_ev	3.663
PM7_Global_Softness_ev	0.273000273000273
PM7_Chemical_Potential_ev	-7.263
PM7_Electronigativity_ev	7.263
PM7_Back_Donation_Energy_ev	-0.91575
PM7_Electrophilicity_ev	7.200541769041769
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-methylbenzofuran-7-carboxylate
SMILES	c1cc2cc(oc2c(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)c1cccc2c1oc(c2)C
InChI	1/C18H21NO3/c1-11-8-12-4-3-5-16(17(12)21-11)18(20)22-15-9-13-6-7-14(10-15)19(13)2/h3-5,8,13-15H,6-7,9-10H2,1-2H3/p+1/fC18H22NO3/h19H/q+1
InChI_3D	1S/C18H21NO3/c1-11-8-12-4-3-5-16(17(12)21-11)18(20)22-15-9-13-6-7-14(10-15)19(13)2/h3-5,8,13-15H,6-7,9-10H2,1-2H3/p+1/t13-,14+,15-
AuxInfo	1/1/N:17,18,1,2,3,10,11,4,12,13,8,5,14,15,16,6,7,9,19,20,21,22/E:(6,7)(9,10)(13,14)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d3;d5s6;d4;s6;;s10;;;s10s12;s11s13;s12s13;s8;;s14s15s18;d9;s7s8;s9s16;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:4.2365,1.0816,0;4.5916,.1461,0;3.2432,1.2397,0;4.1217,-1.6278,0;3.9648,-.633,0;2.605,.4623,0;2.9703,-.4747,0;3.224,-2.0844,0;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;;3.0667,-3.072,0;-1.1924,4.4541,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.5125,-1.3717,0;.9876,-.1572,0;4.552,1.4695,0;5.0855,.0678,0;3.0657,1.7071,0;4.567,-1.8551,0;-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;2.5729,-2.9934,0;3.5605,-3.1506,0;2.9881,-3.5658,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;
Duplicates	CHEMBL108887_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108887_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108887_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108887_p7.sdf