CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188404_s0 (2530380)

Formula C₂₀H₂₃NO₃

MW 325.41

InChIKey LCEXEXLUPAXXNC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.7227

PSA 48.42

MR 93.9825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.76151

PM7_Total_Energy_ev -3838.50069

PM7_Electronic_Energy_ev -29286.01815

PM7_Dipole_Debye 3.52656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 363.94

PM7_COSMO_Volue_cubic_ang 411.87

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 2.8848192698259187

OPENEYE_Name (2~{S})-5-isobutoxy-6-methoxy-2-(4-pyridylmethyl)indan-1-one

SMILES c1cnccc1CC2C(=O)c3cc(c(cc3C2)OCC(C)C)OC

Canonical_SMILES COc1cc2c(cc1OCC(C)C)C[C@@H](C2=O)Cc1ccncc1

InChI 1/C20H23NO3/c1-13(2)12-24-19-10-15-9-16(8-14-4-6-21-7-5-14)20(22)17(15)11-18(19)23-3/h4-7,10-11,13,16H,8-9,12H2,1-3H3

InChI_3D 1S/C20H23NO3/c1-13(2)12-24-19-10-15-9-16(8-14-4-6-21-7-5-14)20(22)17(15)11-18(19)23-3/h4-7,10-11,13,16H,8-9,12H2,1-3H3/t16-/m0/s1

AuxInfo 1/0/N:15,16,17,1,2,5,6,18,13,4,3,19,20,9,8,14,7,10,11,12,21,22,23,24/E:(1,2)(4,5)(6,7)/rA:47cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4s7;s1d2;s3;s4d10;s7;s8;s12s13;;;;s9s14;;s15s16s19;s5d6;d12;s10s17;s11s19;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.8748,-5.2159,0;2.3696,-3.8698,0;-.8675,1.5027,0;.8675,1.5027,0;.663,-4.2386,0;1.4113,-3.5646,0;;1.8256,-5.5277,0;2.573,-4.8546,0;-.2093,-3.7352,0;1.0015,-2.6448,0;0,-2.75,0;5.6803,-4.5773,0;5.6023,-5.9894,0;1.2882,-7.1743,0;0,-1,0;4.2683,-4.4993,0;4.9353,-5.2444,0;0,2.0104,0;-1.1228,-4.142,0;2.0323,-6.5061,0;3.5232,-5.1663,0;-1.3001,.2469,0;1.3001,.2469,0;.5034,-5.5507,0;2.7412,-3.5352,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.477,-2.4902,0;.8975,-2.1557,0;-.4973,-2.6978,0;5.3468,-4.2048,0;6.0138,-4.9498,0;6.0528,-4.2438,0;5.9748,-5.6559,0;5.9358,-6.3619,0;5.2298,-6.3229,0;1.6223,-7.5463,0;.9542,-6.8023,0;.9162,-7.5084,0;-.5,-1,0;.5,-1,0;3.9348,-4.1268,0;4.6408,-4.1658,0;4.5628,-5.5779,0;

Duplicates CHEMBL5188404_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188404_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188404_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188404_s0.sdf

Formula	C₂₀H₂₃NO₃
MW	325.41
InChIKey	LCEXEXLUPAXXNC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.7227
PSA	48.42
MR	93.9825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.76151
PM7_Total_Energy_ev	-3838.50069
PM7_Electronic_Energy_ev	-29286.01815
PM7_Dipole_Debye	3.52656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	363.94
PM7_COSMO_Volue_cubic_ang	411.87
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	2.8848192698259187
OPENEYE_Name	(2~{S})-5-isobutoxy-6-methoxy-2-(4-pyridylmethyl)indan-1-one
SMILES	c1cnccc1CC2C(=O)c3cc(c(cc3C2)OCC(C)C)OC
Canonical_SMILES	COc1cc2c(cc1OCC(C)C)C[C@@H](C2=O)Cc1ccncc1
InChI	1/C20H23NO3/c1-13(2)12-24-19-10-15-9-16(8-14-4-6-21-7-5-14)20(22)17(15)11-18(19)23-3/h4-7,10-11,13,16H,8-9,12H2,1-3H3
InChI_3D	1S/C20H23NO3/c1-13(2)12-24-19-10-15-9-16(8-14-4-6-21-7-5-14)20(22)17(15)11-18(19)23-3/h4-7,10-11,13,16H,8-9,12H2,1-3H3/t16-/m0/s1
AuxInfo	1/0/N:15,16,17,1,2,5,6,18,13,4,3,19,20,9,8,14,7,10,11,12,21,22,23,24/E:(1,2)(4,5)(6,7)/rA:47cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4s7;s1d2;s3;s4d10;s7;s8;s12s13;;;;s9s14;;s15s16s19;s5d6;d12;s10s17;s11s19;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.8748,-5.2159,0;2.3696,-3.8698,0;-.8675,1.5027,0;.8675,1.5027,0;.663,-4.2386,0;1.4113,-3.5646,0;;1.8256,-5.5277,0;2.573,-4.8546,0;-.2093,-3.7352,0;1.0015,-2.6448,0;0,-2.75,0;5.6803,-4.5773,0;5.6023,-5.9894,0;1.2882,-7.1743,0;0,-1,0;4.2683,-4.4993,0;4.9353,-5.2444,0;0,2.0104,0;-1.1228,-4.142,0;2.0323,-6.5061,0;3.5232,-5.1663,0;-1.3001,.2469,0;1.3001,.2469,0;.5034,-5.5507,0;2.7412,-3.5352,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.477,-2.4902,0;.8975,-2.1557,0;-.4973,-2.6978,0;5.3468,-4.2048,0;6.0138,-4.9498,0;6.0528,-4.2438,0;5.9748,-5.6559,0;5.9358,-6.3619,0;5.2298,-6.3229,0;1.6223,-7.5463,0;.9542,-6.8023,0;.9162,-7.5084,0;-.5,-1,0;.5,-1,0;3.9348,-4.1268,0;4.6408,-4.1658,0;4.5628,-5.5779,0;
Duplicates	CHEMBL5188404_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188404_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188404_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188404_s0.sdf