CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110808_p7 (11701)

Formula C₂₂H₂₆NO₂

MW 336.45

InChIKey PCEDEEWEONTUHP-OGFYNNPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 3.9965

PSA 30.74

MR 103.989

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.76332

PM7_Total_Energy_ev -3823.42002

PM7_Electronic_Energy_ev -32308.31572

PM7_Dipole_Debye 19.36091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.423

PM7_LUMO_Energy_ev -3.732

PM7_COSMO_Area_square_ang 366.86

PM7_COSMO_Volue_cubic_ang 431.22

PM7_Electron_Affinity_ev 3.732

PM7_Ionization_Energy_ev 11.423

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -7.5775

PM7_Electronigativity_ev 7.5775

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 7.465674977246132

OPENEYE_Name [(1~{S},3~{R},5~{R},6~{S})-6-methyl-6-azoniabicyclo[3.2.1]octan-3-yl] 2,2-diphenylacetate

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)OC3CC4CC(C3)[NH+](C4)C

Canonical_SMILES O=C(C(c1ccccc1)c1ccccc1)O[C@@H]1C[C@@H]2C[C@H](C1)[N@H+](C2)C

InChI 1/C22H25NO2/c1-23-15-16-12-19(23)14-20(13-16)25-22(24)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19-21H,12-15H2,1H3/p+1/fC22H26NO2/h23H/q+1

InChI_3D 1S/C22H25NO2/c1-23-15-16-12-19(23)14-20(13-16)25-22(24)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19-21H,12-15H2,1H3/p+1/t16-,19+,20+/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,9,10,14,15,16,17,18,11,12,19,20,22,13,23,24,25/E:(2,3)(4,5,6,7)(8,9,10,11)(17,18)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s15s17;s14s16;s15s16;;s11s12s13;s17s19s21;d13;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:.6372,4.3051,0;5.4607,-1.4651,0;.2907,3.367,0;1.6218,4.4798,0;5.8072,-.527,0;4.4761,-1.6398,0;.9354,2.5958,0;2.2665,3.7086,0;5.1625,.2442,0;3.8314,-.8686,0;1.9266,2.7627,0;4.1713,.0773,0;2.2817,.7786,0;-.9053,-.0567,0;-.5,-.866,0;-.5,.8716,0;-2.4554,-.4956,0;-1.5056,-.866,0;-1.5056,.8716,0;;-4.1881,.3031,0;3.049,1.42,0;-2.4504,.51,0;2.4535,-.2065,0;1.3427,1.1224,0;.3165,4.6887,0;5.7814,-1.8487,0;-.202,3.2818,0;1.793,4.9496,0;6.2999,-.4418,0;4.3049,-2.1096,0;.7621,2.1268,0;2.7588,3.7959,0;5.3358,.7132,0;3.3391,-.9559,0;-.5208,.2629,0;-.5421,-.4003,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-1.598,-1.3574,0;-1.5965,1.3633,0;.3827,-.3218,0;-4.2472,.7996,0;-4.129,-.1934,0;-4.6846,.2439,0;3.4326,1.7407,0;-2.5702,.9954,0;

Duplicates CHEMBL110808_p7;CHEMBL326640_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110808_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110808_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110808_p7.sdf

Formula	C₂₂H₂₆NO₂
MW	336.45
InChIKey	PCEDEEWEONTUHP-OGFYNNPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	3.9965
PSA	30.74
MR	103.989
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.76332
PM7_Total_Energy_ev	-3823.42002
PM7_Electronic_Energy_ev	-32308.31572
PM7_Dipole_Debye	19.36091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.423
PM7_LUMO_Energy_ev	-3.732
PM7_COSMO_Area_square_ang	366.86
PM7_COSMO_Volue_cubic_ang	431.22
PM7_Electron_Affinity_ev	3.732
PM7_Ionization_Energy_ev	11.423
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-7.5775
PM7_Electronigativity_ev	7.5775
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	7.465674977246132
OPENEYE_Name	[(1~{S},3~{R},5~{R},6~{S})-6-methyl-6-azoniabicyclo[3.2.1]octan-3-yl] 2,2-diphenylacetate
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)OC3CC4CC(C3)[NH+](C4)C
Canonical_SMILES	O=C(C(c1ccccc1)c1ccccc1)O[C@@H]1C[C@@H]2C[C@H](C1)[N@H+](C2)C
InChI	1/C22H25NO2/c1-23-15-16-12-19(23)14-20(13-16)25-22(24)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19-21H,12-15H2,1H3/p+1/fC22H26NO2/h23H/q+1
InChI_3D	1S/C22H25NO2/c1-23-15-16-12-19(23)14-20(13-16)25-22(24)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19-21H,12-15H2,1H3/p+1/t16-,19+,20+/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,9,10,14,15,16,17,18,11,12,19,20,22,13,23,24,25/E:(2,3)(4,5,6,7)(8,9,10,11)(17,18)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s15s17;s14s16;s15s16;;s11s12s13;s17s19s21;d13;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:.6372,4.3051,0;5.4607,-1.4651,0;.2907,3.367,0;1.6218,4.4798,0;5.8072,-.527,0;4.4761,-1.6398,0;.9354,2.5958,0;2.2665,3.7086,0;5.1625,.2442,0;3.8314,-.8686,0;1.9266,2.7627,0;4.1713,.0773,0;2.2817,.7786,0;-.9053,-.0567,0;-.5,-.866,0;-.5,.8716,0;-2.4554,-.4956,0;-1.5056,-.866,0;-1.5056,.8716,0;;-4.1881,.3031,0;3.049,1.42,0;-2.4504,.51,0;2.4535,-.2065,0;1.3427,1.1224,0;.3165,4.6887,0;5.7814,-1.8487,0;-.202,3.2818,0;1.793,4.9496,0;6.2999,-.4418,0;4.3049,-2.1096,0;.7621,2.1268,0;2.7588,3.7959,0;5.3358,.7132,0;3.3391,-.9559,0;-.5208,.2629,0;-.5421,-.4003,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-1.598,-1.3574,0;-1.5965,1.3633,0;.3827,-.3218,0;-4.2472,.7996,0;-4.129,-.1934,0;-4.6846,.2439,0;3.4326,1.7407,0;-2.5702,.9954,0;
Duplicates	CHEMBL110808_p7;CHEMBL326640_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110808_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110808_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110808_p7.sdf