CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108520_p7 (9115)

Formula C₁₉H₂₆ClN₂O₂

MW 349.88

InChIKey JGCCULDMNNKJIF-SOKNZMOUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

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 3.58

logP 3.9515

PSA 42.77

MR 100.639

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.79254

PM7_Total_Energy_ev -3909.20917

PM7_Electronic_Energy_ev -32868.54957

PM7_Dipole_Debye 18.40856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.323

PM7_LUMO_Energy_ev -3.5

PM7_COSMO_Area_square_ang 356.59

PM7_COSMO_Volue_cubic_ang 425.56

PM7_Electron_Affinity_ev 3.5

PM7_Ionization_Energy_ev 11.323

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -7.4115

PM7_Electronigativity_ev 7.4115

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 7.0216454365333

OPENEYE_Name 6-chloro-2,2-dimethyl-~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3~{H}-benzofuran-7-carboxamide

SMILES c1cc(c(c2c1CC(O2)(C)C)C(=O)NC3CC4CCC(C3)[NH+]4C)Cl

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1c(Cl)ccc2c1OC(C2)(C)C

InChI 1/C19H25ClN2O2/c1-19(2)10-11-4-7-15(20)16(17(11)24-19)18(23)21-12-8-13-5-6-14(9-12)22(13)3/h4,7,12-14H,5-6,8-10H2,1-3H3,(H,21,23)/p+1/fC19H26ClN2O2/h21-22H/q+1

InChI_3D 1S/C19H25ClN2O2/c1-19(2)10-11-4-7-15(20)16(17(11)24-19)18(23)21-12-8-13-5-6-14(9-12)22(13)3/h4,7,12-14H,5-6,8-10H2,1-3H3,(H,21,23)/p+1/t12-,13-,14+

AuxInfo 1/1/N:17,18,19,1,9,10,2,11,12,8,4,15,13,14,6,3,5,7,16,24,21,20,22,23/E:(1,2)(5,6)(8,9)(13,14)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s3;s4;;s9;;;s9s11;s10s12;s11s12;s8;s16;s16;;s13s14s19;s7s15;d7;s5s16;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s20;/rC:4.5916,.1461,0;3.9636,-.6328,0;2.605,.4623,0;4.2376,1.0814,0;3.2432,1.2397,0;2.9703,-.4747,0;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;5.3448,3.7914,0;-1.1924,4.4541,0;-1.9728,3.8288,0;.9876,-.1572,0;1.2598,1.5533,0;3.0865,2.2345,0;2.3427,-1.2533,0;5.0854,.0673,0;4.1431,-1.0995,0;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;3.0204,3.2581,0;3.8594,3.8022,0;3.1679,3.9496,0;5.0304,4.1802,0;5.6592,3.4026,0;5.7336,4.1058,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;1.1664,-.6241,0;-2.4162,4.06,0;

Duplicates CHEMBL108520_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108520_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108520_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108520_p7.sdf

Formula	C₁₉H₂₆ClN₂O₂
MW	349.88
InChIKey	JGCCULDMNNKJIF-SOKNZMOUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
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	3.58
logP	3.9515
PSA	42.77
MR	100.639
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.79254
PM7_Total_Energy_ev	-3909.20917
PM7_Electronic_Energy_ev	-32868.54957
PM7_Dipole_Debye	18.40856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.323
PM7_LUMO_Energy_ev	-3.5
PM7_COSMO_Area_square_ang	356.59
PM7_COSMO_Volue_cubic_ang	425.56
PM7_Electron_Affinity_ev	3.5
PM7_Ionization_Energy_ev	11.323
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-7.4115
PM7_Electronigativity_ev	7.4115
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	7.0216454365333
OPENEYE_Name	6-chloro-2,2-dimethyl-~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3~{H}-benzofuran-7-carboxamide
SMILES	c1cc(c(c2c1CC(O2)(C)C)C(=O)NC3CC4CCC(C3)[NH+]4C)Cl
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1c(Cl)ccc2c1OC(C2)(C)C
InChI	1/C19H25ClN2O2/c1-19(2)10-11-4-7-15(20)16(17(11)24-19)18(23)21-12-8-13-5-6-14(9-12)22(13)3/h4,7,12-14H,5-6,8-10H2,1-3H3,(H,21,23)/p+1/fC19H26ClN2O2/h21-22H/q+1
InChI_3D	1S/C19H25ClN2O2/c1-19(2)10-11-4-7-15(20)16(17(11)24-19)18(23)21-12-8-13-5-6-14(9-12)22(13)3/h4,7,12-14H,5-6,8-10H2,1-3H3,(H,21,23)/p+1/t12-,13-,14+
AuxInfo	1/1/N:17,18,19,1,9,10,2,11,12,8,4,15,13,14,6,3,5,7,16,24,21,20,22,23/E:(1,2)(5,6)(8,9)(13,14)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s3;s4;;s9;;;s9s11;s10s12;s11s12;s8;s16;s16;;s13s14s19;s7s15;d7;s5s16;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s20;/rC:4.5916,.1461,0;3.9636,-.6328,0;2.605,.4623,0;4.2376,1.0814,0;3.2432,1.2397,0;2.9703,-.4747,0;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;5.3448,3.7914,0;-1.1924,4.4541,0;-1.9728,3.8288,0;.9876,-.1572,0;1.2598,1.5533,0;3.0865,2.2345,0;2.3427,-1.2533,0;5.0854,.0673,0;4.1431,-1.0995,0;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;3.0204,3.2581,0;3.8594,3.8022,0;3.1679,3.9496,0;5.0304,4.1802,0;5.6592,3.4026,0;5.7336,4.1058,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;1.1664,-.6241,0;-2.4162,4.06,0;
Duplicates	CHEMBL108520_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108520_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108520_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108520_p7.sdf