CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108887_p0 (9509)

Formula C₁₈H₂₁NO₃

MW 299.37

InChIKey YAVXFMZHKPLUCF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.4611

PSA 42.68

MR 88.6915

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.77941

PM7_Total_Energy_ev -3566.00828

PM7_Electronic_Energy_ev -26851.83151

PM7_Dipole_Debye 0.7972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 323.78

PM7_COSMO_Volue_cubic_ang 363.22

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 2.824307364057547

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

SMILES c1cc2cc(oc2c(c1)C(=O)OC3CC4CCC(C3)N4C)C

Canonical_SMILES CN1[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

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/t13-,14+,15-

AuxInfo 1/0/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)/rA:43cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.0701,4.8241,0;-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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;

Duplicates CHEMBL108887_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108887_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108887_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108887_p0.sdf

Formula	C₁₈H₂₁NO₃
MW	299.37
InChIKey	YAVXFMZHKPLUCF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.4611
PSA	42.68
MR	88.6915
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.77941
PM7_Total_Energy_ev	-3566.00828
PM7_Electronic_Energy_ev	-26851.83151
PM7_Dipole_Debye	0.7972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	323.78
PM7_COSMO_Volue_cubic_ang	363.22
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	2.824307364057547
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbenzofuran-7-carboxylate
SMILES	c1cc2cc(oc2c(c1)C(=O)OC3CC4CCC(C3)N4C)C
Canonical_SMILES	CN1[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
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/t13-,14+,15-
AuxInfo	1/0/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)/rA:43cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.0701,4.8241,0;-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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;
Duplicates	CHEMBL108887_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108887_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108887_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108887_p0.sdf