CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108648_s0_p0 (9270)

Formula C₁₈H₂₃ClN₂O₂

MW 334.84

InChIKey GYNKWJSTMFIZFD-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.3472

PSA 41.57

MR 94.8312

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.90378

PM7_Total_Energy_ev -3751.71786

PM7_Electronic_Energy_ev -29738.71907

PM7_Dipole_Debye 5.79159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 348.29

PM7_COSMO_Volue_cubic_ang 397.38

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 2.792661750395329

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

SMILES c1c(c2c(cc1Cl)CC(O2)C)C(=O)NC3CC4CCC(C3)N4C

Canonical_SMILES C[C@H]1Cc2c(O1)c(cc(c2)Cl)C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C

InChI 1/C18H23ClN2O2/c1-10-5-11-6-12(19)7-16(17(11)23-10)18(22)20-13-8-14-3-4-15(9-13)21(14)2/h6-7,10,13-15H,3-5,8-9H2,1-2H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H23ClN2O2/c1-10-5-11-6-12(19)7-16(17(11)23-10)18(22)20-13-8-14-3-4-15(9-13)21(14)2/h6-7,10,13-15H,3-5,8-9H2,1-2H3,(H,20,22)/t10-,13-,14-,15+/m0/s1

AuxInfo 1/1/N:17,18,9,10,8,2,1,11,12,16,4,6,15,13,14,3,5,7,23,20,19,21,22/E:(3,4)(8,9)(14,15)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;s4;;s9;;;s9s11;s10s12;s11s12;s8;s16;;s13s14s18;s7s15;d7;s5s16;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;/rC:2.9703,-.4747,0;4.5916,.1461,0;2.605,.4623,0;4.2376,1.0814,0;3.2432,1.2397,0;3.9636,-.6328,0;1.6175,.6195,0;4.6956,1.9784,0;-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;;3.984,2.6911,0;3.4399,3.5301,0;-2.0701,4.8241,0;-1.9728,3.8288,0;.9876,-.1572,0;1.2598,1.5533,0;3.0865,2.2345,0;4.3226,-1.5662,0;2.6565,-.864,0;5.0854,.0673,0;5.0106,2.3667,0;5.1147,1.7057,0;-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;4.3728,3.0055,0;3.0204,3.2581,0;3.8594,3.8022,0;3.1679,3.9496,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;1.1664,-.6241,0;

Duplicates CHEMBL108648_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108648_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108648_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108648_s0_p0.sdf

Formula	C₁₈H₂₃ClN₂O₂
MW	334.84
InChIKey	GYNKWJSTMFIZFD-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.3472
PSA	41.57
MR	94.8312
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.90378
PM7_Total_Energy_ev	-3751.71786
PM7_Electronic_Energy_ev	-29738.71907
PM7_Dipole_Debye	5.79159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	348.29
PM7_COSMO_Volue_cubic_ang	397.38
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	2.792661750395329
OPENEYE_Name	(2~{S})-5-chloro-2-methyl-~{N}-[(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydrobenzofuran-7-carboxamide
SMILES	c1c(c2c(cc1Cl)CC(O2)C)C(=O)NC3CC4CCC(C3)N4C
Canonical_SMILES	C[C@H]1Cc2c(O1)c(cc(c2)Cl)C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C
InChI	1/C18H23ClN2O2/c1-10-5-11-6-12(19)7-16(17(11)23-10)18(22)20-13-8-14-3-4-15(9-13)21(14)2/h6-7,10,13-15H,3-5,8-9H2,1-2H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H23ClN2O2/c1-10-5-11-6-12(19)7-16(17(11)23-10)18(22)20-13-8-14-3-4-15(9-13)21(14)2/h6-7,10,13-15H,3-5,8-9H2,1-2H3,(H,20,22)/t10-,13-,14-,15+/m0/s1
AuxInfo	1/1/N:17,18,9,10,8,2,1,11,12,16,4,6,15,13,14,3,5,7,23,20,19,21,22/E:(3,4)(8,9)(14,15)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;s4;;s9;;;s9s11;s10s12;s11s12;s8;s16;;s13s14s18;s7s15;d7;s5s16;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;/rC:2.9703,-.4747,0;4.5916,.1461,0;2.605,.4623,0;4.2376,1.0814,0;3.2432,1.2397,0;3.9636,-.6328,0;1.6175,.6195,0;4.6956,1.9784,0;-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;;3.984,2.6911,0;3.4399,3.5301,0;-2.0701,4.8241,0;-1.9728,3.8288,0;.9876,-.1572,0;1.2598,1.5533,0;3.0865,2.2345,0;4.3226,-1.5662,0;2.6565,-.864,0;5.0854,.0673,0;5.0106,2.3667,0;5.1147,1.7057,0;-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;4.3728,3.0055,0;3.0204,3.2581,0;3.8594,3.8022,0;3.1679,3.9496,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;1.1664,-.6241,0;
Duplicates	CHEMBL108648_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108648_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108648_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108648_s0_p0.sdf