CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111750_p0 (12826)

Formula C₂₇H₂₈N₂O₃

MW 428.53

InChIKey VMOSPCSOWBEFCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 4.9758

PSA 51.66

MR 129.374

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.48157

PM7_Total_Energy_ev -4950.94139

PM7_Electronic_Energy_ev -46321.38043

PM7_Dipole_Debye 5.17288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 432.57

PM7_COSMO_Volue_cubic_ang 522.11

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 3.0346990775367737

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

SMILES c1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)OC(=O)c5ccc(cc5)OC

Canonical_SMILES C=C[C@H]1CN2CC[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

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/t18-,20-,25+,26-/m0/s1

AuxInfo 1/0/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)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.2433,-7.6555,0;4.3786,-7.1533,0;1.0893,-3.1129,0;4.34,-4.945,0;3.9712,-3.0166,0;2.9621,-5.2115,0;3.0006,-5.642,0;4.3832,-5.4033,0;4.8616,-4.0918,0;2.5886,-3.2553,0;-3.4258,-3.9538,0;2.5941,-2.2553,0;2.6125,1.5125,0;2.0961,-4.5692,0;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;5.242,-8.1555,0;5.677,-7.4067,0;3.945,-7.4021,0;4.3123,-5.4443,0;4.8174,-5.0938,0;4.4056,-2.769,0;3.8024,-2.546,0;2.575,-5.528,0;3.1743,-5.6643,0;2.5676,-5.8921,0;3.1708,-6.1121,0;4.8755,-5.4909,0;5.3543,-4.0067,0;2.0968,-3.1647,0;-3.8574,-3.7014,0;-2.9942,-4.2062,0;-3.6782,-4.3854,0;3.0941,-2.2581,0;

Duplicates CHEMBL111750_p0;CHEMBL1198248_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111750_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111750_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111750_p0.sdf

Formula	C₂₇H₂₈N₂O₃
MW	428.53
InChIKey	VMOSPCSOWBEFCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	4.9758
PSA	51.66
MR	129.374
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.48157
PM7_Total_Energy_ev	-4950.94139
PM7_Electronic_Energy_ev	-46321.38043
PM7_Dipole_Debye	5.17288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	432.57
PM7_COSMO_Volue_cubic_ang	522.11
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	3.0346990775367737
OPENEYE_Name	[(~{S})-4-quinolyl-[(1~{S},2~{R},4~{S},5~{R})-5-vinylquinuclidin-2-yl]methyl] 4-methoxybenzoate
SMILES	c1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)OC(=O)c5ccc(cc5)OC
Canonical_SMILES	C=C[C@H]1CN2CC[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
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/t18-,20-,25+,26-/m0/s1
AuxInfo	1/0/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)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.2433,-7.6555,0;4.3786,-7.1533,0;1.0893,-3.1129,0;4.34,-4.945,0;3.9712,-3.0166,0;2.9621,-5.2115,0;3.0006,-5.642,0;4.3832,-5.4033,0;4.8616,-4.0918,0;2.5886,-3.2553,0;-3.4258,-3.9538,0;2.5941,-2.2553,0;2.6125,1.5125,0;2.0961,-4.5692,0;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;5.242,-8.1555,0;5.677,-7.4067,0;3.945,-7.4021,0;4.3123,-5.4443,0;4.8174,-5.0938,0;4.4056,-2.769,0;3.8024,-2.546,0;2.575,-5.528,0;3.1743,-5.6643,0;2.5676,-5.8921,0;3.1708,-6.1121,0;4.8755,-5.4909,0;5.3543,-4.0067,0;2.0968,-3.1647,0;-3.8574,-3.7014,0;-2.9942,-4.2062,0;-3.6782,-4.3854,0;3.0941,-2.2581,0;
Duplicates	CHEMBL111750_p0;CHEMBL1198248_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111750_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111750_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111750_p0.sdf