CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111583 (12635)

Formula C₁₈H₂₃N₂O₂

MW 299.39

InChIKey KVDHVTQKKLVMJD-SBYVPQIANA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.0533

PSA 42.09

MR 91.6742

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.78265

PM7_Total_Energy_ev -3478.00305

PM7_Electronic_Energy_ev -27273.37348

PM7_Dipole_Debye 17.05432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.829

PM7_LUMO_Energy_ev -3.685

PM7_COSMO_Area_square_ang 321.68

PM7_COSMO_Volue_cubic_ang 371.91

PM7_Electron_Affinity_ev 3.685

PM7_Ionization_Energy_ev 10.829

PM7_Energy_Gap_ev 7.144

PM7_Global_Hardness_ev 3.572

PM7_Global_Softness_ev 0.2799552071668533

PM7_Chemical_Potential_ev -7.257

PM7_Electronigativity_ev 7.257

PM7_Back_Donation_Energy_ev -0.893

PM7_Electrophilicity_ev 7.3717873740201565

OPENEYE_Name [(1~{S},5~{R})-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1~{H}-indole-3-carboxylate

SMILES c1ccc2c(c1)c(c[nH]2)C(=O)OC3CC4CCC(C3)[N+]4(C)C

Canonical_SMILES O=C(c1c[nH]c2c1cccc2)O[C@@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C

InChI 1/C18H22N2O2/c1-20(2)12-7-8-13(20)10-14(9-12)22-18(21)16-11-19-17-6-4-3-5-15(16)17/h3-6,11-14H,7-10H2,1-2H3/p+1/fC18H23N2O2/h19H/q+1

InChI_3D 1S/C18H22N2O2/c1-20(2)12-7-8-13(20)10-14(9-12)22-18(21)16-11-19-17-6-4-3-5-15(16)17/h3-6,11-14H,7-10H2,1-2H3/p+1/t12-,13+,14-

AuxInfo 1/5/N:17,18,1,2,3,4,10,11,12,13,5,14,15,16,6,7,8,9,19,20,21,22/E:(1,2)(7,8)(9,10)(12,13)/F:m/E:m/CRV:20+1,21-1/rA:45cCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;s10;;;s10s12;s11s13;s12s13;;;s5s8;s14s15s17s18;d9;s9s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;4.2781,-6.1284,0;5.2741,-6.0384,0;2.9265,-3.5124,0;3.7834,-3.6,0;2.8502,-4.954,0;4.0167,-4.9575,0;4.2899,-2.4226,0;1.7613,-7.6703,0;.8648,-5.5096,0;2.6938,1.3169,0;1.7765,-5.9204,0;2.3336,-2.0067,0;3.9809,-1.4715,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.4515,-6.5973,0;3.8707,-6.4182,0;5.6857,-5.7545,0;5.4441,-6.5086,0;2.4354,-3.6066,0;2.7171,-3.0583,0;4.2596,-3.4477,0;4.2108,-3.8594,0;2.399,-4.7386,0;4.4517,-4.711,0;4.7893,-2.4456,0;2.2612,-7.6747,0;1.2613,-7.666,0;1.7569,-8.1703,0;1.0702,-5.0537,0;.6594,-5.9654,0;.4089,-5.3042,0;2.8483,1.7924,0;

Duplicates CHEMBL111583;CHEMBL1433396;CHEMBL1456417_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111583.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111583.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111583.sdf

Formula	C₁₈H₂₃N₂O₂
MW	299.39
InChIKey	KVDHVTQKKLVMJD-SBYVPQIANA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.0533
PSA	42.09
MR	91.6742
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.78265
PM7_Total_Energy_ev	-3478.00305
PM7_Electronic_Energy_ev	-27273.37348
PM7_Dipole_Debye	17.05432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.829
PM7_LUMO_Energy_ev	-3.685
PM7_COSMO_Area_square_ang	321.68
PM7_COSMO_Volue_cubic_ang	371.91
PM7_Electron_Affinity_ev	3.685
PM7_Ionization_Energy_ev	10.829
PM7_Energy_Gap_ev	7.144
PM7_Global_Hardness_ev	3.572
PM7_Global_Softness_ev	0.2799552071668533
PM7_Chemical_Potential_ev	-7.257
PM7_Electronigativity_ev	7.257
PM7_Back_Donation_Energy_ev	-0.893
PM7_Electrophilicity_ev	7.3717873740201565
OPENEYE_Name	[(1~{S},5~{R})-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1~{H}-indole-3-carboxylate
SMILES	c1ccc2c(c1)c(c[nH]2)C(=O)OC3CC4CCC(C3)[N+]4(C)C
Canonical_SMILES	O=C(c1c[nH]c2c1cccc2)O[C@@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C
InChI	1/C18H22N2O2/c1-20(2)12-7-8-13(20)10-14(9-12)22-18(21)16-11-19-17-6-4-3-5-15(16)17/h3-6,11-14H,7-10H2,1-2H3/p+1/fC18H23N2O2/h19H/q+1
InChI_3D	1S/C18H22N2O2/c1-20(2)12-7-8-13(20)10-14(9-12)22-18(21)16-11-19-17-6-4-3-5-15(16)17/h3-6,11-14H,7-10H2,1-2H3/p+1/t12-,13+,14-
AuxInfo	1/5/N:17,18,1,2,3,4,10,11,12,13,5,14,15,16,6,7,8,9,19,20,21,22/E:(1,2)(7,8)(9,10)(12,13)/F:m/E:m/CRV:20+1,21-1/rA:45cCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;s10;;;s10s12;s11s13;s12s13;;;s5s8;s14s15s17s18;d9;s9s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;4.2781,-6.1284,0;5.2741,-6.0384,0;2.9265,-3.5124,0;3.7834,-3.6,0;2.8502,-4.954,0;4.0167,-4.9575,0;4.2899,-2.4226,0;1.7613,-7.6703,0;.8648,-5.5096,0;2.6938,1.3169,0;1.7765,-5.9204,0;2.3336,-2.0067,0;3.9809,-1.4715,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.4515,-6.5973,0;3.8707,-6.4182,0;5.6857,-5.7545,0;5.4441,-6.5086,0;2.4354,-3.6066,0;2.7171,-3.0583,0;4.2596,-3.4477,0;4.2108,-3.8594,0;2.399,-4.7386,0;4.4517,-4.711,0;4.7893,-2.4456,0;2.2612,-7.6747,0;1.2613,-7.666,0;1.7569,-8.1703,0;1.0702,-5.0537,0;.6594,-5.9654,0;.4089,-5.3042,0;2.8483,1.7924,0;
Duplicates	CHEMBL111583;CHEMBL1433396;CHEMBL1456417_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111583.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111583.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111583.sdf