CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193506_s0_p7 (2536009)

Formula C₂₃H₂₉N₂O₃

MW 381.49

InChIKey OUWASZTUNZDMFL-ANAAKZAYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.7047

PSA 52.86

MR 114.063

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.78963

PM7_Total_Energy_ev -4467.64003

PM7_Electronic_Energy_ev -36862.24244

PM7_Dipole_Debye 25.43269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.146

PM7_LUMO_Energy_ev -3.887

PM7_COSMO_Area_square_ang 425.19

PM7_COSMO_Volue_cubic_ang 474.17

PM7_Electron_Affinity_ev 3.887

PM7_Ionization_Energy_ev 11.146

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -7.5165

PM7_Electronigativity_ev 7.5165

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 7.783134350461496

OPENEYE_Name (2~{R})-5-methoxy-6-(2-piperidin-1-ium-1-ylethoxy)-2-(3-pyridylmethyl)indan-1-one

SMILES c1cc(cnc1)CC2C(=O)c3cc(c(cc3C2)OC)OCC[NH+]4CCCCC4

Canonical_SMILES COc1cc2C[C@@H](C(=O)c2cc1OCC[NH+]1CCCCC1)Cc1cccnc1

InChI 1/C23H28N2O3/c1-27-21-14-18-13-19(12-17-6-5-7-24-16-17)23(26)20(18)15-22(21)28-11-10-25-8-3-2-4-9-25/h5-7,14-16,19H,2-4,8-13H2,1H3/p+1/fC23H29N2O3/h25H/q+1

InChI_3D 1S/C23H28N2O3/c1-27-21-14-18-13-19(12-17-6-5-7-24-16-17)23(26)20(18)15-22(21)28-11-10-25-8-3-2-4-9-25/h5-7,14-16,19H,2-4,8-13H2,1H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:20,14,15,16,1,2,5,17,18,22,23,21,13,4,3,6,9,8,19,7,11,10,12,24,25,26,27,28/E:(3,4)(8,9)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;d4s7;s2d6;s3;s4d10;s7;s8;;s14;s14;s15;s16;s12s13;;s9s19;;s22;d5s6;s17s18s22;d12;s11s20;s10s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:-.8675,.4975,0;;6.4683,-1.736,0;6.0528,.2322,0;-.8675,1.5027,0;.8675,1.5027,0;5.5164,-1.4294,0;5.3084,-.444,0;.8675,.4975,0;7.2147,-1.0695,0;7.0069,-.0854,0;4.6436,-1.9318,0;4.307,-.3376,0;10.5176,-6.2904,0;10.6605,-5.3006,0;9.5912,-6.6669,0;9.8689,-4.6811,0;8.7996,-6.0474,0;3.896,-1.2569,0;7.5492,1.5596,0;2.3818,-.3797,0;8.5753,-3.3386,0;8.3701,-2.3599,0;0,2.0104,0;8.9344,-5.0514,0;4.5378,-2.9262,0;7.7529,.5805,0;8.1649,-1.3812,0;-1.3001,.2469,0;0,-.5,0;6.5719,-2.2251,0;5.9495,.7215,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4116,.1514,0;3.8317,-.1824,0;10.6217,-6.7794,0;11.0174,-6.2738,0;11.1356,-5.4564,0;10.896,-4.8595,0;9.2197,-7.0015,0;9.8567,-7.0906,0;10.2414,-4.3475,0;9.6059,-4.2558,0;8.3236,-5.8944,0;8.5654,-6.4892,0;3.6016,-1.661,0;7.0597,1.4577,0;8.0387,1.6614,0;7.4474,2.0491,0;2.1311,-.8123,0;2.6324,.053,0;8.086,-3.4412,0;9.0647,-3.236,0;8.8595,-2.2573,0;7.8808,-2.4625,0;8.4347,-5.0694,0;

Duplicates CHEMBL5193506_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193506_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193506_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193506_s0_p7.sdf

Formula	C₂₃H₂₉N₂O₃
MW	381.49
InChIKey	OUWASZTUNZDMFL-ANAAKZAYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.7047
PSA	52.86
MR	114.063
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.78963
PM7_Total_Energy_ev	-4467.64003
PM7_Electronic_Energy_ev	-36862.24244
PM7_Dipole_Debye	25.43269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.146
PM7_LUMO_Energy_ev	-3.887
PM7_COSMO_Area_square_ang	425.19
PM7_COSMO_Volue_cubic_ang	474.17
PM7_Electron_Affinity_ev	3.887
PM7_Ionization_Energy_ev	11.146
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-7.5165
PM7_Electronigativity_ev	7.5165
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	7.783134350461496
OPENEYE_Name	(2~{R})-5-methoxy-6-(2-piperidin-1-ium-1-ylethoxy)-2-(3-pyridylmethyl)indan-1-one
SMILES	c1cc(cnc1)CC2C(=O)c3cc(c(cc3C2)OC)OCC[NH+]4CCCCC4
Canonical_SMILES	COc1cc2C[C@@H](C(=O)c2cc1OCC[NH+]1CCCCC1)Cc1cccnc1
InChI	1/C23H28N2O3/c1-27-21-14-18-13-19(12-17-6-5-7-24-16-17)23(26)20(18)15-22(21)28-11-10-25-8-3-2-4-9-25/h5-7,14-16,19H,2-4,8-13H2,1H3/p+1/fC23H29N2O3/h25H/q+1
InChI_3D	1S/C23H28N2O3/c1-27-21-14-18-13-19(12-17-6-5-7-24-16-17)23(26)20(18)15-22(21)28-11-10-25-8-3-2-4-9-25/h5-7,14-16,19H,2-4,8-13H2,1H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:20,14,15,16,1,2,5,17,18,22,23,21,13,4,3,6,9,8,19,7,11,10,12,24,25,26,27,28/E:(3,4)(8,9)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;d4s7;s2d6;s3;s4d10;s7;s8;;s14;s14;s15;s16;s12s13;;s9s19;;s22;d5s6;s17s18s22;d12;s11s20;s10s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:-.8675,.4975,0;;6.4683,-1.736,0;6.0528,.2322,0;-.8675,1.5027,0;.8675,1.5027,0;5.5164,-1.4294,0;5.3084,-.444,0;.8675,.4975,0;7.2147,-1.0695,0;7.0069,-.0854,0;4.6436,-1.9318,0;4.307,-.3376,0;10.5176,-6.2904,0;10.6605,-5.3006,0;9.5912,-6.6669,0;9.8689,-4.6811,0;8.7996,-6.0474,0;3.896,-1.2569,0;7.5492,1.5596,0;2.3818,-.3797,0;8.5753,-3.3386,0;8.3701,-2.3599,0;0,2.0104,0;8.9344,-5.0514,0;4.5378,-2.9262,0;7.7529,.5805,0;8.1649,-1.3812,0;-1.3001,.2469,0;0,-.5,0;6.5719,-2.2251,0;5.9495,.7215,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4116,.1514,0;3.8317,-.1824,0;10.6217,-6.7794,0;11.0174,-6.2738,0;11.1356,-5.4564,0;10.896,-4.8595,0;9.2197,-7.0015,0;9.8567,-7.0906,0;10.2414,-4.3475,0;9.6059,-4.2558,0;8.3236,-5.8944,0;8.5654,-6.4892,0;3.6016,-1.661,0;7.0597,1.4577,0;8.0387,1.6614,0;7.4474,2.0491,0;2.1311,-.8123,0;2.6324,.053,0;8.086,-3.4412,0;9.0647,-3.236,0;8.8595,-2.2573,0;7.8808,-2.4625,0;8.4347,-5.0694,0;
Duplicates	CHEMBL5193506_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193506_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193506_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193506_s0_p7.sdf