CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101492_s0_p7 (1578)

Formula C₂₀H₂₄NO₂

MW 310.42

InChIKey DIAZCVPBGMQKAD-KMTDCMCWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.3412

PSA 33.9

MR 96.7645

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.85458

PM7_Total_Energy_ev -3550.40849

PM7_Electronic_Energy_ev -27686.44114

PM7_Dipole_Debye 21.68804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.903

PM7_LUMO_Energy_ev -3.78

PM7_COSMO_Area_square_ang 338.34

PM7_COSMO_Volue_cubic_ang 388.56

PM7_Electron_Affinity_ev 3.78

PM7_Ionization_Energy_ev 10.903

PM7_Energy_Gap_ev 7.123

PM7_Global_Hardness_ev 3.5615

PM7_Global_Softness_ev 0.2807805699845571

PM7_Chemical_Potential_ev -7.3415

PM7_Electronigativity_ev 7.3415

PM7_Back_Donation_Energy_ev -0.890375

PM7_Electrophilicity_ev 7.566702548083673

OPENEYE_Name (3~{R})-3-[(4-phenylphenoxy)methyl]quinuclidin-1-ium-3-ol

SMILES c1ccc(cc1)c2ccc(cc2)OCC3(C[NH+]4CCC3CC4)O

Canonical_SMILES O[C@@]1(COc2ccc(cc2)c2ccccc2)C[N@@H+]2CC[C@H]1CC2

InChI 1/C20H23NO2/c22-20(14-21-12-10-18(20)11-13-21)15-23-19-8-6-17(7-9-19)16-4-2-1-3-5-16/h1-9,18,22H,10-15H2/p+1/fC20H24NO2/h21H/q+1

InChI_3D 1S/C20H23NO2/c22-20(14-21-12-10-18(20)11-13-21)15-23-19-8-6-17(7-9-19)16-4-2-1-3-5-16/h1-9,18,22H,10-15H2/p+1/t20-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,13,14,15,16,17,20,10,11,18,12,19,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s13;s14;;s13s14;s17s18;s19;s15s16s17;s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s22;s21;/rC:7.0332,-4.1056,0;6.0487,-4.2812,0;7.3789,-3.1672,0;5.4033,-3.5105,0;6.7335,-2.3966,0;4.1159,-1.9732,0;5.4461,-.8593,0;3.4705,-1.2026,0;4.8007,-.0886,0;5.7424,-2.5643,0;5.1004,-1.7977,0;3.8096,-.2563,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;2.1826,.3376,0;-.7521,2.1473,0;1.0543,-1.6102,0;3.1676,.5103,0;7.3542,-4.489,0;5.8779,-4.7511,0;7.8715,-3.0816,0;4.9111,-3.5983,0;6.9063,-1.9274,0;3.9451,-2.4431,0;5.9387,-.7736,0;2.9783,-1.2904,0;4.9735,.3806,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;2.0963,.8301,0;2.269,-.1549,0;.7321,-1.9926,0;-.7521,2.6473,0;

Duplicates CHEMBL101492_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101492_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101492_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101492_s0_p7.sdf

Formula	C₂₀H₂₄NO₂
MW	310.42
InChIKey	DIAZCVPBGMQKAD-KMTDCMCWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.3412
PSA	33.9
MR	96.7645
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.85458
PM7_Total_Energy_ev	-3550.40849
PM7_Electronic_Energy_ev	-27686.44114
PM7_Dipole_Debye	21.68804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.903
PM7_LUMO_Energy_ev	-3.78
PM7_COSMO_Area_square_ang	338.34
PM7_COSMO_Volue_cubic_ang	388.56
PM7_Electron_Affinity_ev	3.78
PM7_Ionization_Energy_ev	10.903
PM7_Energy_Gap_ev	7.123
PM7_Global_Hardness_ev	3.5615
PM7_Global_Softness_ev	0.2807805699845571
PM7_Chemical_Potential_ev	-7.3415
PM7_Electronigativity_ev	7.3415
PM7_Back_Donation_Energy_ev	-0.890375
PM7_Electrophilicity_ev	7.566702548083673
OPENEYE_Name	(3~{R})-3-[(4-phenylphenoxy)methyl]quinuclidin-1-ium-3-ol
SMILES	c1ccc(cc1)c2ccc(cc2)OCC3(C[NH+]4CCC3CC4)O
Canonical_SMILES	O[C@@]1(COc2ccc(cc2)c2ccccc2)C[N@@H+]2CC[C@H]1CC2
InChI	1/C20H23NO2/c22-20(14-21-12-10-18(20)11-13-21)15-23-19-8-6-17(7-9-19)16-4-2-1-3-5-16/h1-9,18,22H,10-15H2/p+1/fC20H24NO2/h21H/q+1
InChI_3D	1S/C20H23NO2/c22-20(14-21-12-10-18(20)11-13-21)15-23-19-8-6-17(7-9-19)16-4-2-1-3-5-16/h1-9,18,22H,10-15H2/p+1/t20-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,13,14,15,16,17,20,10,11,18,12,19,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s13;s14;;s13s14;s17s18;s19;s15s16s17;s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s22;s21;/rC:7.0332,-4.1056,0;6.0487,-4.2812,0;7.3789,-3.1672,0;5.4033,-3.5105,0;6.7335,-2.3966,0;4.1159,-1.9732,0;5.4461,-.8593,0;3.4705,-1.2026,0;4.8007,-.0886,0;5.7424,-2.5643,0;5.1004,-1.7977,0;3.8096,-.2563,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;2.1826,.3376,0;-.7521,2.1473,0;1.0543,-1.6102,0;3.1676,.5103,0;7.3542,-4.489,0;5.8779,-4.7511,0;7.8715,-3.0816,0;4.9111,-3.5983,0;6.9063,-1.9274,0;3.9451,-2.4431,0;5.9387,-.7736,0;2.9783,-1.2904,0;4.9735,.3806,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;2.0963,.8301,0;2.269,-.1549,0;.7321,-1.9926,0;-.7521,2.6473,0;
Duplicates	CHEMBL101492_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101492_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101492_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101492_s0_p7.sdf