CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193506_s0_p0 (2536008)

Formula C₂₃H₂₈N₂O₃

MW 380.49

InChIKey OUWASZTUNZDMFL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.4905

PSA 51.66

MR 113.101

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.70836

PM7_Total_Energy_ev -4460.31348

PM7_Electronic_Energy_ev -36561.1698

PM7_Dipole_Debye 5.104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 419.67

PM7_COSMO_Volue_cubic_ang 472.22

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 2.7377885830599102

OPENEYE_Name (2~{R})-5-methoxy-6-[2-(1-piperidyl)ethoxy]-2-(3-pyridylmethyl)indan-1-one

SMILES c1cc(cnc1)CC2C(=O)c3cc(c(cc3C2)OC)OCCN4CCCCC4

Canonical_SMILES COc1cc2C[C@@H](C(=O)c2cc1OCCN1CCCCC1)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

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/t19-/m0/s1

AuxInfo 1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.1931,-6.2849,0;9.94,-5.62,0;8.2419,-5.976,0;9.7337,-4.6362,0;8.0357,-4.9922,0;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;8.7805,-4.3173,0;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;8.9575,-6.726,0;9.5859,-6.5942,0;10.203,-6.0453,0;10.4043,-5.4344,0;7.7422,-5.9926,0;8.1719,-6.4711,0;10.2335,-4.6211,0;9.8066,-4.1415,0;7.7702,-4.5685,0;7.5719,-5.1792,0;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;

Duplicates CHEMBL5193506_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193506_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193506_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193506_s0_p0.sdf

Formula	C₂₃H₂₈N₂O₃
MW	380.49
InChIKey	OUWASZTUNZDMFL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.4905
PSA	51.66
MR	113.101
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.70836
PM7_Total_Energy_ev	-4460.31348
PM7_Electronic_Energy_ev	-36561.1698
PM7_Dipole_Debye	5.104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	419.67
PM7_COSMO_Volue_cubic_ang	472.22
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	2.7377885830599102
OPENEYE_Name	(2~{R})-5-methoxy-6-[2-(1-piperidyl)ethoxy]-2-(3-pyridylmethyl)indan-1-one
SMILES	c1cc(cnc1)CC2C(=O)c3cc(c(cc3C2)OC)OCCN4CCCCC4
Canonical_SMILES	COc1cc2C[C@@H](C(=O)c2cc1OCCN1CCCCC1)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
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/t19-/m0/s1
AuxInfo	1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.1931,-6.2849,0;9.94,-5.62,0;8.2419,-5.976,0;9.7337,-4.6362,0;8.0357,-4.9922,0;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;8.7805,-4.3173,0;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;8.9575,-6.726,0;9.5859,-6.5942,0;10.203,-6.0453,0;10.4043,-5.4344,0;7.7422,-5.9926,0;8.1719,-6.4711,0;10.2335,-4.6211,0;9.8066,-4.1415,0;7.7702,-4.5685,0;7.5719,-5.1792,0;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;
Duplicates	CHEMBL5193506_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193506_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193506_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193506_s0_p0.sdf