CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110339_p0 (11176)

Formula C₂₃H₂₇NO₂

MW 349.47

InChIKey WOMCGBFNBSIIEA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 3.9564

PSA 29.54

MR 107.716

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.29739

PM7_Total_Energy_ev -3965.88478

PM7_Electronic_Energy_ev -34596.45159

PM7_Dipole_Debye 3.6801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev 0.133

PM7_COSMO_Area_square_ang 368.53

PM7_COSMO_Volue_cubic_ang 447.19

PM7_Electron_Affinity_ev -0.133

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -4.3

PM7_Electronigativity_ev 4.3

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 2.085495150011279

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

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CC4CC(C3)N(C4)C)C

Canonical_SMILES CN1C[C@H]2C[C@@H]1C[C@@H](C2)OC(=O)C(c1ccccc1)(c1ccccc1)C

InChI 1/C23H27NO2/c1-23(18-9-5-3-6-10-18,19-11-7-4-8-12-19)22(25)26-21-14-17-13-20(15-21)24(2)16-17/h3-12,17,20-21H,13-16H2,1-2H3

InChI_3D 1S/C23H27NO2/c1-23(18-9-5-3-6-10-18,19-11-7-4-8-12-19)22(25)26-21-14-17-13-20(15-21)24(2)16-17/h3-12,17,20-21H,13-16H2,1-2H3/t17-,20+,21+/m0/s1

AuxInfo 1/0/N:21,22,1,2,3,4,5,6,7,8,9,10,14,15,16,17,18,11,12,19,20,13,23,24,25,26/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s15s17;s14s16;s15s16;;;s11s12s13s21;s17s19s22;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;s22;s22;/rC:.6252,-4.3069,0;5.4648,1.4499,0;.2813,-3.3678,0;1.6093,-4.4843,0;5.8087,.5108,0;4.4806,1.6273,0;.9281,-2.5984,0;2.2562,-3.7149,0;5.1618,-.2586,0;3.8338,.8579,0;1.9189,-2.768,0;4.1711,-.089,0;2.2795,-.785,0;-.9053,-.0567,0;-.5,.8716,0;-.5,-.866,0;-2.4504,.51,0;-1.5056,.8716,0;-1.5056,-.866,0;;3.8104,-2.072,0;-3.9027,-1.4794,0;3.045,-1.4285,0;-2.4554,-.4956,0;2.4541,.1997,0;1.3395,-1.1261,0;.3034,-4.6896,0;5.7866,1.8326,0;-.2112,-3.2812,0;1.7792,-4.9545,0;6.3011,.4243,0;4.3108,2.0976,0;.7562,-2.1289,0;2.7482,-3.8036,0;5.3338,-.7281,0;3.3417,.9466,0;-.5208,.2629,0;-.5421,-.4003,0;-.5864,1.3641,0;-.0298,1.0417,0;-.0302,-1.037,0;-.5868,-1.3584,0;-2.9469,.4509,0;-2.5702,.9954,0;-1.5965,1.3633,0;-1.598,-1.3574,0;.3836,.3207,0;4.1322,-1.6893,0;3.4887,-2.4547,0;4.1932,-2.3937,0;-4.1838,-1.0659,0;-3.6216,-1.8929,0;-4.3162,-1.7605,0;

Duplicates CHEMBL110339_p0;CHEMBL320611_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110339_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110339_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110339_p0.sdf

Formula	C₂₃H₂₇NO₂
MW	349.47
InChIKey	WOMCGBFNBSIIEA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	3.9564
PSA	29.54
MR	107.716
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.29739
PM7_Total_Energy_ev	-3965.88478
PM7_Electronic_Energy_ev	-34596.45159
PM7_Dipole_Debye	3.6801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	0.133
PM7_COSMO_Area_square_ang	368.53
PM7_COSMO_Volue_cubic_ang	447.19
PM7_Electron_Affinity_ev	-0.133
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-4.3
PM7_Electronigativity_ev	4.3
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	2.085495150011279
OPENEYE_Name	[(1~{S},3~{R},5~{R},6~{S})-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] 2,2-diphenylpropanoate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CC4CC(C3)N(C4)C)C
Canonical_SMILES	CN1C[C@H]2C[C@@H]1C[C@@H](C2)OC(=O)C(c1ccccc1)(c1ccccc1)C
InChI	1/C23H27NO2/c1-23(18-9-5-3-6-10-18,19-11-7-4-8-12-19)22(25)26-21-14-17-13-20(15-21)24(2)16-17/h3-12,17,20-21H,13-16H2,1-2H3
InChI_3D	1S/C23H27NO2/c1-23(18-9-5-3-6-10-18,19-11-7-4-8-12-19)22(25)26-21-14-17-13-20(15-21)24(2)16-17/h3-12,17,20-21H,13-16H2,1-2H3/t17-,20+,21+/m0/s1
AuxInfo	1/0/N:21,22,1,2,3,4,5,6,7,8,9,10,14,15,16,17,18,11,12,19,20,13,23,24,25,26/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s15s17;s14s16;s15s16;;;s11s12s13s21;s17s19s22;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;s22;s22;/rC:.6252,-4.3069,0;5.4648,1.4499,0;.2813,-3.3678,0;1.6093,-4.4843,0;5.8087,.5108,0;4.4806,1.6273,0;.9281,-2.5984,0;2.2562,-3.7149,0;5.1618,-.2586,0;3.8338,.8579,0;1.9189,-2.768,0;4.1711,-.089,0;2.2795,-.785,0;-.9053,-.0567,0;-.5,.8716,0;-.5,-.866,0;-2.4504,.51,0;-1.5056,.8716,0;-1.5056,-.866,0;;3.8104,-2.072,0;-3.9027,-1.4794,0;3.045,-1.4285,0;-2.4554,-.4956,0;2.4541,.1997,0;1.3395,-1.1261,0;.3034,-4.6896,0;5.7866,1.8326,0;-.2112,-3.2812,0;1.7792,-4.9545,0;6.3011,.4243,0;4.3108,2.0976,0;.7562,-2.1289,0;2.7482,-3.8036,0;5.3338,-.7281,0;3.3417,.9466,0;-.5208,.2629,0;-.5421,-.4003,0;-.5864,1.3641,0;-.0298,1.0417,0;-.0302,-1.037,0;-.5868,-1.3584,0;-2.9469,.4509,0;-2.5702,.9954,0;-1.5965,1.3633,0;-1.598,-1.3574,0;.3836,.3207,0;4.1322,-1.6893,0;3.4887,-2.4547,0;4.1932,-2.3937,0;-4.1838,-1.0659,0;-3.6216,-1.8929,0;-4.3162,-1.7605,0;
Duplicates	CHEMBL110339_p0;CHEMBL320611_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110339_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110339_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110339_p0.sdf