CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110339_p7 (11177)

Formula C₂₃H₂₈NO₂

MW 350.48

InChIKey WOMCGBFNBSIIEA-VVFHFGLCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

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 4.97

logP 4.1706

PSA 30.74

MR 108.679

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.721

PM7_Total_Energy_ev -3973.19254

PM7_Electronic_Energy_ev -35113.35523

PM7_Dipole_Debye 19.27544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.383

PM7_LUMO_Energy_ev -3.707

PM7_COSMO_Area_square_ang 374.75

PM7_COSMO_Volue_cubic_ang 453.06

PM7_Electron_Affinity_ev 3.707

PM7_Ionization_Energy_ev 11.383

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -7.545

PM7_Electronigativity_ev 7.545

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 7.416235669619594

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

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

Canonical_SMILES C[N@H+]1C[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/p+1/fC23H28NO2/h24H/q+1

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/p+1/t17-,20+,21+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;;3.8162,2.0614,0;-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;4.1369,1.6777,0;3.4955,2.445,0;4.1998,2.382,0;-4.2472,.7996,0;-4.129,-.1934,0;-4.6846,.2439,0;-2.5702,.9954,0;

Duplicates CHEMBL110339_p7;CHEMBL320611_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110339_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110339_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110339_p7.sdf

Formula	C₂₃H₂₈NO₂
MW	350.48
InChIKey	WOMCGBFNBSIIEA-VVFHFGLCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
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	4.97
logP	4.1706
PSA	30.74
MR	108.679
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.721
PM7_Total_Energy_ev	-3973.19254
PM7_Electronic_Energy_ev	-35113.35523
PM7_Dipole_Debye	19.27544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.383
PM7_LUMO_Energy_ev	-3.707
PM7_COSMO_Area_square_ang	374.75
PM7_COSMO_Volue_cubic_ang	453.06
PM7_Electron_Affinity_ev	3.707
PM7_Ionization_Energy_ev	11.383
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-7.545
PM7_Electronigativity_ev	7.545
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	7.416235669619594
OPENEYE_Name	[(1~{S},3~{R},5~{R},6~{S})-6-methyl-6-azoniabicyclo[3.2.1]octan-3-yl] 2,2-diphenylpropanoate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CC4CC(C3)[NH+](C4)C)C
Canonical_SMILES	C[N@H+]1C[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/p+1/fC23H28NO2/h24H/q+1
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/p+1/t17-,20+,21+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;;3.8162,2.0614,0;-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;4.1369,1.6777,0;3.4955,2.445,0;4.1998,2.382,0;-4.2472,.7996,0;-4.129,-.1934,0;-4.6846,.2439,0;-2.5702,.9954,0;
Duplicates	CHEMBL110339_p7;CHEMBL320611_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110339_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110339_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110339_p7.sdf