CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194594_s0 (2537212)

Formula C₂₁H₂₃NO₃

MW 337.42

InChIKey BOZQPRFSKFDNEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

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 3.5

logP 4.0093

PSA 48.42

MR 96.6755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.9218

PM7_Total_Energy_ev -3961.23738

PM7_Electronic_Energy_ev -31212.97482

PM7_Dipole_Debye 2.29123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 363.82

PM7_COSMO_Volue_cubic_ang 415.52

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 8.707

PM7_Global_Hardness_ev 4.3535

PM7_Global_Softness_ev 0.22970024118525326

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -1.088375

PM7_Electrophilicity_ev 2.8215105374985643

OPENEYE_Name (2~{R})-6-(cyclopentoxy)-5-methoxy-2-(2-pyridylmethyl)indan-1-one

SMILES c1ccnc(c1)CC2C(=O)c3cc(c(cc3C2)OC)OC4CCCC4

Canonical_SMILES COc1cc2C[C@@H](C(=O)c2cc1OC1CCCC1)Cc1ccccn1

InChI 1/C21H23NO3/c1-24-19-12-14-10-15(11-16-6-4-5-9-22-16)21(23)18(14)13-20(19)25-17-7-2-3-8-17/h4-6,9,12-13,15,17H,2-3,7-8,10-11H2,1H3

InChI_3D 1S/C21H23NO3/c1-24-19-12-14-10-15(11-16-6-4-5-9-22-16)21(23)18(14)13-20(19)25-17-7-2-3-8-17/h4-6,9,12-13,15,17H,2-3,7-8,10-11H2,1H3/t15-/m1/s1

AuxInfo 1/0/N:20,14,15,1,2,3,16,17,6,13,21,5,4,8,18,11,19,7,10,9,12,22,23,25,24/E:(2,3)(7,8)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;s4;s5d9;d3;s7;s8;;s14;s14;s15;s12s13;s16s17;;s11s18;d6s11;d12;s9s19;s10s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;3.0569,5.4798,0;4.9682,4.8524,0;-.8675,1.5027,0;3.258,4.5002,0;4.2149,4.1861,0;3.8007,6.1492,0;4.7563,5.8356,0;.8675,1.5027,0;2.6636,3.6872,0;4.2117,3.1791,0;1.5973,9.254,0;.7282,8.756,0;2.3408,8.5832,0;.9358,7.7732,0;3.2531,2.8707,0;1.9308,7.6711,0;6.4505,6.1955,0;1.735,2.0001,0;0,2.0104,0;1.6636,3.6903,0;3.5943,7.1277,0;5.4995,6.5046,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.5819,5.636,0;5.4432,4.6965,0;-1.3012,1.7514,0;4.7091,3.2298,0;4.3142,2.6897,0;1.3044,9.6592,0;1.9694,9.5879,0;.2524,8.6024,0;.5261,9.2133,0;2.6355,8.9872,0;2.7732,8.332,0;.9364,7.2732,0;.4385,7.721,0;3.4552,2.4133,0;1.8271,7.182,0;6.296,5.72,0;6.6051,6.6711,0;6.926,6.041,0;1.4863,2.4339,0;1.9837,1.5664,0;

Duplicates CHEMBL5194594_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194594_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194594_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194594_s0.sdf

Formula	C₂₁H₂₃NO₃
MW	337.42
InChIKey	BOZQPRFSKFDNEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
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	3.5
logP	4.0093
PSA	48.42
MR	96.6755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.9218
PM7_Total_Energy_ev	-3961.23738
PM7_Electronic_Energy_ev	-31212.97482
PM7_Dipole_Debye	2.29123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	363.82
PM7_COSMO_Volue_cubic_ang	415.52
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	8.707
PM7_Global_Hardness_ev	4.3535
PM7_Global_Softness_ev	0.22970024118525326
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-1.088375
PM7_Electrophilicity_ev	2.8215105374985643
OPENEYE_Name	(2~{R})-6-(cyclopentoxy)-5-methoxy-2-(2-pyridylmethyl)indan-1-one
SMILES	c1ccnc(c1)CC2C(=O)c3cc(c(cc3C2)OC)OC4CCCC4
Canonical_SMILES	COc1cc2C[C@@H](C(=O)c2cc1OC1CCCC1)Cc1ccccn1
InChI	1/C21H23NO3/c1-24-19-12-14-10-15(11-16-6-4-5-9-22-16)21(23)18(14)13-20(19)25-17-7-2-3-8-17/h4-6,9,12-13,15,17H,2-3,7-8,10-11H2,1H3
InChI_3D	1S/C21H23NO3/c1-24-19-12-14-10-15(11-16-6-4-5-9-22-16)21(23)18(14)13-20(19)25-17-7-2-3-8-17/h4-6,9,12-13,15,17H,2-3,7-8,10-11H2,1H3/t15-/m1/s1
AuxInfo	1/0/N:20,14,15,1,2,3,16,17,6,13,21,5,4,8,18,11,19,7,10,9,12,22,23,25,24/E:(2,3)(7,8)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;s4;s5d9;d3;s7;s8;;s14;s14;s15;s12s13;s16s17;;s11s18;d6s11;d12;s9s19;s10s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;3.0569,5.4798,0;4.9682,4.8524,0;-.8675,1.5027,0;3.258,4.5002,0;4.2149,4.1861,0;3.8007,6.1492,0;4.7563,5.8356,0;.8675,1.5027,0;2.6636,3.6872,0;4.2117,3.1791,0;1.5973,9.254,0;.7282,8.756,0;2.3408,8.5832,0;.9358,7.7732,0;3.2531,2.8707,0;1.9308,7.6711,0;6.4505,6.1955,0;1.735,2.0001,0;0,2.0104,0;1.6636,3.6903,0;3.5943,7.1277,0;5.4995,6.5046,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.5819,5.636,0;5.4432,4.6965,0;-1.3012,1.7514,0;4.7091,3.2298,0;4.3142,2.6897,0;1.3044,9.6592,0;1.9694,9.5879,0;.2524,8.6024,0;.5261,9.2133,0;2.6355,8.9872,0;2.7732,8.332,0;.9364,7.2732,0;.4385,7.721,0;3.4552,2.4133,0;1.8271,7.182,0;6.296,5.72,0;6.6051,6.6711,0;6.926,6.041,0;1.4863,2.4339,0;1.9837,1.5664,0;
Duplicates	CHEMBL5194594_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194594_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194594_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194594_s0.sdf