CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108526_p0 (9122)

Formula C₁₈H₂₃NO₃

MW 301.38

InChIKey VGWQTDMVHZIGBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 48

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 2.79

logP 2.6498

PSA 38.77

MR 88.2635

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.21601

PM7_Total_Energy_ev -3593.54224

PM7_Electronic_Energy_ev -27637.51836

PM7_Dipole_Debye 1.47498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 327.45

PM7_COSMO_Volue_cubic_ang 369.62

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.4750271962836647

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

SMILES c1c(c2c(cc1C)CCO2)C(=O)OC3CC4CCC(C3)N4C

Canonical_SMILES CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cc(C)cc2c1OCC2

InChI 1/C18H23NO3/c1-11-7-12-5-6-21-17(12)16(8-11)18(20)22-15-9-13-3-4-14(10-15)19(13)2/h7-8,13-15H,3-6,9-10H2,1-2H3

InChI_3D 1S/C18H23NO3/c1-11-7-12-5-6-21-17(12)16(8-11)18(20)22-15-9-13-3-4-14(10-15)19(13)2/h7-8,13-15H,3-6,9-10H2,1-2H3/t13-,14+,15-

AuxInfo 1/0/N:17,18,9,10,8,13,2,1,11,12,5,4,14,15,16,3,6,7,19,20,21,22/E:(3,4)(9,10)(13,14)/rA:45cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;s4;;s9;;;s8;s9s11;s10s12;s11s12;s5;;s14s15s18;d7;s6s13;s7s16;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:3.2432,1.2397,0;4.5916,.1461,0;2.605,.4623,0;3.9648,-.633,0;4.2365,1.0816,0;2.9703,-.4747,0;1.6175,.6195,0;4.1217,-1.6278,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;3.224,-2.0844,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;4.8675,1.8574,0;-2.0701,4.8241,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.5125,-1.3717,0;.9876,-.1572,0;3.0657,1.7071,0;5.0855,.0678,0;4.3005,-2.0948,0;4.6047,-1.4988,0;-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;2.8351,-2.3987,0;3.4959,-2.504,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;5.2554,1.5418,0;4.4796,2.1729,0;5.183,2.2452,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;

Duplicates CHEMBL108526_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108526_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108526_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108526_p0.sdf

Formula	C₁₈H₂₃NO₃
MW	301.38
InChIKey	VGWQTDMVHZIGBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	48
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	2.79
logP	2.6498
PSA	38.77
MR	88.2635
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.21601
PM7_Total_Energy_ev	-3593.54224
PM7_Electronic_Energy_ev	-27637.51836
PM7_Dipole_Debye	1.47498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	327.45
PM7_COSMO_Volue_cubic_ang	369.62
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.4750271962836647
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-methyl-2,3-dihydrobenzofuran-7-carboxylate
SMILES	c1c(c2c(cc1C)CCO2)C(=O)OC3CC4CCC(C3)N4C
Canonical_SMILES	CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cc(C)cc2c1OCC2
InChI	1/C18H23NO3/c1-11-7-12-5-6-21-17(12)16(8-11)18(20)22-15-9-13-3-4-14(10-15)19(13)2/h7-8,13-15H,3-6,9-10H2,1-2H3
InChI_3D	1S/C18H23NO3/c1-11-7-12-5-6-21-17(12)16(8-11)18(20)22-15-9-13-3-4-14(10-15)19(13)2/h7-8,13-15H,3-6,9-10H2,1-2H3/t13-,14+,15-
AuxInfo	1/0/N:17,18,9,10,8,13,2,1,11,12,5,4,14,15,16,3,6,7,19,20,21,22/E:(3,4)(9,10)(13,14)/rA:45cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;s4;;s9;;;s8;s9s11;s10s12;s11s12;s5;;s14s15s18;d7;s6s13;s7s16;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:3.2432,1.2397,0;4.5916,.1461,0;2.605,.4623,0;3.9648,-.633,0;4.2365,1.0816,0;2.9703,-.4747,0;1.6175,.6195,0;4.1217,-1.6278,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;3.224,-2.0844,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;4.8675,1.8574,0;-2.0701,4.8241,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.5125,-1.3717,0;.9876,-.1572,0;3.0657,1.7071,0;5.0855,.0678,0;4.3005,-2.0948,0;4.6047,-1.4988,0;-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;2.8351,-2.3987,0;3.4959,-2.504,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;5.2554,1.5418,0;4.4796,2.1729,0;5.183,2.2452,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;
Duplicates	CHEMBL108526_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108526_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108526_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108526_p0.sdf