CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108648_s0_p7 (9271)

Formula C₁₈H₂₄ClN₂O₂

MW 335.85

InChIKey GYNKWJSTMFIZFD-DEKOFEKGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.5614

PSA 42.77

MR 95.7939

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.06584

PM7_Total_Energy_ev -3759.04834

PM7_Electronic_Energy_ev -30141.69373

PM7_Dipole_Debye 20.80478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.316

PM7_LUMO_Energy_ev -3.56

PM7_COSMO_Area_square_ang 349.14

PM7_COSMO_Volue_cubic_ang 399.9

PM7_Electron_Affinity_ev 3.56

PM7_Ionization_Energy_ev 11.316

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -7.438

PM7_Electronigativity_ev 7.438

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 7.133038164002063

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

SMILES c1c(c2c(cc1Cl)CC(O2)C)C(=O)NC3CC4CCC(C3)[NH+]4C

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

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)/p+1/fC18H24ClN2O2/h20-21H/q+1

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)/p+1/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:47cCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-1.1924,4.4541,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;1.1664,-.6241,0;-2.4162,4.06,0;

Duplicates CHEMBL108648_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108648_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108648_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108648_s0_p7.sdf

Formula	C₁₈H₂₄ClN₂O₂
MW	335.85
InChIKey	GYNKWJSTMFIZFD-DEKOFEKGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.5614
PSA	42.77
MR	95.7939
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.06584
PM7_Total_Energy_ev	-3759.04834
PM7_Electronic_Energy_ev	-30141.69373
PM7_Dipole_Debye	20.80478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.316
PM7_LUMO_Energy_ev	-3.56
PM7_COSMO_Area_square_ang	349.14
PM7_COSMO_Volue_cubic_ang	399.9
PM7_Electron_Affinity_ev	3.56
PM7_Ionization_Energy_ev	11.316
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-7.438
PM7_Electronigativity_ev	7.438
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	7.133038164002063
OPENEYE_Name	(2~{S})-5-chloro-2-methyl-~{N}-[(1~{S},5~{R})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,3-dihydrobenzofuran-7-carboxamide
SMILES	c1c(c2c(cc1Cl)CC(O2)C)C(=O)NC3CC4CCC(C3)[NH+]4C
Canonical_SMILES	C[C@H]1Cc2c(O1)c(cc(c2)Cl)C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
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)/p+1/fC18H24ClN2O2/h20-21H/q+1
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)/p+1/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:47cCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-1.1924,4.4541,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;1.1664,-.6241,0;-2.4162,4.06,0;
Duplicates	CHEMBL108648_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108648_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108648_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108648_s0_p7.sdf