CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111750_p7 (12827)

Formula C₂₇H₂₉N₂O₃

MW 429.54

InChIKey VMOSPCSOWBEFCJ-ZJPYPXOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 5.19

PSA 52.86

MR 130.336

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.9764

PM7_Total_Energy_ev -4958.24644

PM7_Electronic_Energy_ev -46815.95112

PM7_Dipole_Debye 10.9857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.416

PM7_LUMO_Energy_ev -3.998

PM7_COSMO_Area_square_ang 435.36

PM7_COSMO_Volue_cubic_ang 528.48

PM7_Electron_Affinity_ev 3.998

PM7_Ionization_Energy_ev 11.416

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -7.707

PM7_Electronigativity_ev 7.707

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 8.007259234294958

OPENEYE_Name [(~{S})-4-quinolyl-[(1~{S},2~{R},4~{S},5~{R})-5-vinylquinuclidin-1-ium-2-yl]methyl] 4-methoxybenzoate

SMILES c1ccc2c(c1)c(ccn2)C(C3CC4CC[NH+]3CC4C=C)OC(=O)c5ccc(cc5)OC

Canonical_SMILES C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)OC(=O)c1ccc(cc1)OC

InChI 1/C27H28N2O3/c1-3-18-17-29-15-13-20(18)16-25(29)26(23-12-14-28-24-7-5-4-6-22(23)24)32-27(30)19-8-10-21(31-2)11-9-19/h3-12,14,18,20,25-26H,1,13,15-17H2,2H3/p+1/fC27H29N2O3/h29H/q+1

InChI_3D 1S/C27H28N2O3/c1-3-18-17-29-15-13-20(18)16-25(29)26(23-12-14-28-24-7-5-4-6-22(23)24)32-27(30)19-8-10-21(31-2)11-9-19/h3-12,14,18,20,25-26H,1,13,15-17H2,2H3/p+1/t18-,20-,25+,26-/m0/s1

AuxInfo 1/1/N:16,26,17,1,2,3,6,4,5,7,8,9,19,10,21,20,22,23,12,24,15,11,13,14,25,27,18,28,29,30,31,32/E:(8,9)(10,11)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s9;d3;s4d5;d9s11;d6s11;s7d8;;d16;s12;;;s19;;s17s22;s19s20s23;s20;;s13s25;d10s14;s21s22s25;d18;s15s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s29;/rC:;0,1.0089,0;.8707,-.4993,0;-.413,-3.9721,0;-.4033,-2.2371,0;.8707,1.5185,0;-1.4182,-3.9665,0;-1.4085,-2.2315,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;.0894,-3.1073,0;2.6039,-.5053,0;1.7414,1.0089,0;-1.921,-3.0961,0;5.2391,-8.4055,0;4.3744,-7.9033,0;1.0893,-3.1129,0;4.3359,-5.695,0;3.967,-3.7666,0;2.9579,-5.9615,0;2.9964,-6.3919,0;4.379,-6.1533,0;4.8574,-4.8418,0;2.5844,-4.0052,0;-3.4258,-3.9538,0;2.5941,-2.2553,0;2.6125,1.5125,0;2.0919,-5.3192,0;1.5845,-3.9817,0;-2.921,-3.0906,0;1.5942,-2.2497,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;-.1648,-4.4061,0;-.1503,-1.8058,0;.8707,2.0185,0;-1.6693,-4.3988,0;-1.6548,-1.7964,0;3.9121,-.2597,0;3.9191,1.2491,0;5.2378,-8.9055,0;5.6728,-8.1567,0;3.9408,-8.1521,0;4.3081,-6.1943,0;4.8132,-5.8438,0;4.4014,-3.519,0;3.7982,-3.2959,0;2.5708,-6.278,0;3.1701,-6.4143,0;2.5635,-6.6421,0;3.1666,-6.8621,0;4.8713,-6.2409,0;5.3501,-4.7567,0;2.0927,-3.9147,0;-3.8574,-3.7014,0;-2.9942,-4.2062,0;-3.6782,-4.3854,0;3.0941,-2.2581,0;1.5992,-5.4042,0;

Duplicates CHEMBL111750_p7;CHEMBL1198248_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111750_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111750_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111750_p7.sdf

Formula	C₂₇H₂₉N₂O₃
MW	429.54
InChIKey	VMOSPCSOWBEFCJ-ZJPYPXOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	5.19
PSA	52.86
MR	130.336
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.9764
PM7_Total_Energy_ev	-4958.24644
PM7_Electronic_Energy_ev	-46815.95112
PM7_Dipole_Debye	10.9857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.416
PM7_LUMO_Energy_ev	-3.998
PM7_COSMO_Area_square_ang	435.36
PM7_COSMO_Volue_cubic_ang	528.48
PM7_Electron_Affinity_ev	3.998
PM7_Ionization_Energy_ev	11.416
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-7.707
PM7_Electronigativity_ev	7.707
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	8.007259234294958
OPENEYE_Name	[(~{S})-4-quinolyl-[(1~{S},2~{R},4~{S},5~{R})-5-vinylquinuclidin-1-ium-2-yl]methyl] 4-methoxybenzoate
SMILES	c1ccc2c(c1)c(ccn2)C(C3CC4CC[NH+]3CC4C=C)OC(=O)c5ccc(cc5)OC
Canonical_SMILES	C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)OC(=O)c1ccc(cc1)OC
InChI	1/C27H28N2O3/c1-3-18-17-29-15-13-20(18)16-25(29)26(23-12-14-28-24-7-5-4-6-22(23)24)32-27(30)19-8-10-21(31-2)11-9-19/h3-12,14,18,20,25-26H,1,13,15-17H2,2H3/p+1/fC27H29N2O3/h29H/q+1
InChI_3D	1S/C27H28N2O3/c1-3-18-17-29-15-13-20(18)16-25(29)26(23-12-14-28-24-7-5-4-6-22(23)24)32-27(30)19-8-10-21(31-2)11-9-19/h3-12,14,18,20,25-26H,1,13,15-17H2,2H3/p+1/t18-,20-,25+,26-/m0/s1
AuxInfo	1/1/N:16,26,17,1,2,3,6,4,5,7,8,9,19,10,21,20,22,23,12,24,15,11,13,14,25,27,18,28,29,30,31,32/E:(8,9)(10,11)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s9;d3;s4d5;d9s11;d6s11;s7d8;;d16;s12;;;s19;;s17s22;s19s20s23;s20;;s13s25;d10s14;s21s22s25;d18;s15s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s29;/rC:;0,1.0089,0;.8707,-.4993,0;-.413,-3.9721,0;-.4033,-2.2371,0;.8707,1.5185,0;-1.4182,-3.9665,0;-1.4085,-2.2315,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;.0894,-3.1073,0;2.6039,-.5053,0;1.7414,1.0089,0;-1.921,-3.0961,0;5.2391,-8.4055,0;4.3744,-7.9033,0;1.0893,-3.1129,0;4.3359,-5.695,0;3.967,-3.7666,0;2.9579,-5.9615,0;2.9964,-6.3919,0;4.379,-6.1533,0;4.8574,-4.8418,0;2.5844,-4.0052,0;-3.4258,-3.9538,0;2.5941,-2.2553,0;2.6125,1.5125,0;2.0919,-5.3192,0;1.5845,-3.9817,0;-2.921,-3.0906,0;1.5942,-2.2497,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;-.1648,-4.4061,0;-.1503,-1.8058,0;.8707,2.0185,0;-1.6693,-4.3988,0;-1.6548,-1.7964,0;3.9121,-.2597,0;3.9191,1.2491,0;5.2378,-8.9055,0;5.6728,-8.1567,0;3.9408,-8.1521,0;4.3081,-6.1943,0;4.8132,-5.8438,0;4.4014,-3.519,0;3.7982,-3.2959,0;2.5708,-6.278,0;3.1701,-6.4143,0;2.5635,-6.6421,0;3.1666,-6.8621,0;4.8713,-6.2409,0;5.3501,-4.7567,0;2.0927,-3.9147,0;-3.8574,-3.7014,0;-2.9942,-4.2062,0;-3.6782,-4.3854,0;3.0941,-2.2581,0;1.5992,-5.4042,0;
Duplicates	CHEMBL111750_p7;CHEMBL1198248_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111750_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111750_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111750_p7.sdf