CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192938_s0 (2535387)

Formula C₂₀H₂₁NO₃

MW 323.39

InChIKey DCRRVGWSUHHUQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

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 2.79

logP 3.4767

PSA 48.42

MR 91.8685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.68758

PM7_Total_Energy_ev -3810.34987

PM7_Electronic_Energy_ev -28492.51672

PM7_Dipole_Debye 3.98681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 360.2

PM7_COSMO_Volue_cubic_ang 399.64

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 2.7736108949416343

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

SMILES c1cnccc1CC2C(=O)c3cc(c(cc3C2)OCC4CC4)OC

Canonical_SMILES COc1cc2c(cc1OCC1CC1)C[C@@H](C2=O)Cc1ccncc1

InChI 1/C20H21NO3/c1-23-18-11-17-15(10-19(18)24-12-14-2-3-14)9-16(20(17)22)8-13-4-6-21-7-5-13/h4-7,10-11,14,16H,2-3,8-9,12H2,1H3

InChI_3D 1S/C20H21NO3/c1-23-18-11-17-15(10-19(18)24-12-14-2-3-14)9-16(20(17)22)8-13-4-6-21-7-5-13/h4-7,10-11,14,16H,2-3,8-9,12H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:18,14,15,1,2,5,6,19,13,4,3,20,9,17,8,16,7,10,11,12,21,22,23,24/E:(2,3)(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4s7;s1d2;s3;s4d10;s7;s8;;s14;s12s13;s14s15;;s9s16;s17;s5d6;d12;s10s18;s11s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;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;-5.0888,-7.8265,0;-4.6171,-8.7082,0;0,-2.75,0;-4.0874,-7.8579,0;-1.2882,-7.1743,0;0,-1,0;-3.7284,-6.1451,0;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;-5.5639,-7.9823,0;-5.1599,-7.3315,0;-4.245,-9.0422,0;-5.0105,-9.0169,0;.4973,-2.6978,0;-3.6234,-8.0442,0;-.9542,-6.8023,0;-.9162,-7.5084,0;-1.6223,-7.5463,0;.5,-1,0;-.5,-1,0;-4.2177,-6.0425,0;-3.239,-6.2477,0;

Duplicates CHEMBL5192938_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192938_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192938_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192938_s0.sdf

Formula	C₂₀H₂₁NO₃
MW	323.39
InChIKey	DCRRVGWSUHHUQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
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	2.79
logP	3.4767
PSA	48.42
MR	91.8685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.68758
PM7_Total_Energy_ev	-3810.34987
PM7_Electronic_Energy_ev	-28492.51672
PM7_Dipole_Debye	3.98681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	360.2
PM7_COSMO_Volue_cubic_ang	399.64
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	2.7736108949416343
OPENEYE_Name	(2~{S})-5-(cyclopropylmethoxy)-6-methoxy-2-(4-pyridylmethyl)indan-1-one
SMILES	c1cnccc1CC2C(=O)c3cc(c(cc3C2)OCC4CC4)OC
Canonical_SMILES	COc1cc2c(cc1OCC1CC1)C[C@@H](C2=O)Cc1ccncc1
InChI	1/C20H21NO3/c1-23-18-11-17-15(10-19(18)24-12-14-2-3-14)9-16(20(17)22)8-13-4-6-21-7-5-13/h4-7,10-11,14,16H,2-3,8-9,12H2,1H3
InChI_3D	1S/C20H21NO3/c1-23-18-11-17-15(10-19(18)24-12-14-2-3-14)9-16(20(17)22)8-13-4-6-21-7-5-13/h4-7,10-11,14,16H,2-3,8-9,12H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:18,14,15,1,2,5,6,19,13,4,3,20,9,17,8,16,7,10,11,12,21,22,23,24/E:(2,3)(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4s7;s1d2;s3;s4d10;s7;s8;;s14;s12s13;s14s15;;s9s16;s17;s5d6;d12;s10s18;s11s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;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;-5.0888,-7.8265,0;-4.6171,-8.7082,0;0,-2.75,0;-4.0874,-7.8579,0;-1.2882,-7.1743,0;0,-1,0;-3.7284,-6.1451,0;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;-5.5639,-7.9823,0;-5.1599,-7.3315,0;-4.245,-9.0422,0;-5.0105,-9.0169,0;.4973,-2.6978,0;-3.6234,-8.0442,0;-.9542,-6.8023,0;-.9162,-7.5084,0;-1.6223,-7.5463,0;.5,-1,0;-.5,-1,0;-4.2177,-6.0425,0;-3.239,-6.2477,0;
Duplicates	CHEMBL5192938_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192938_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192938_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192938_s0.sdf