CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196226 (2538989)

Formula C₂₀H₁₈N₂O₂

MW 318.37

InChIKey XTDARUVSZHWVAX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.5355

PSA 38.38

MR 98.494

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.89037

PM7_Total_Energy_ev -3660.8497

PM7_Electronic_Energy_ev -28110.83108

PM7_Dipole_Debye 7.76367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.856

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 337.38

PM7_COSMO_Volue_cubic_ang 381.3

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 7.856

PM7_Energy_Gap_ev 6.893

PM7_Global_Hardness_ev 3.4465

PM7_Global_Softness_ev 0.2901494269548818

PM7_Chemical_Potential_ev -4.4095

PM7_Electronigativity_ev 4.4095

PM7_Back_Donation_Energy_ev -0.861625

PM7_Electrophilicity_ev 2.820787791962861

OPENEYE_Name 4-[(1-ethylindol-5-yl)-methyl-amino]chromen-2-one

SMILES c1ccc2c(c1)c(cc(=O)o2)N(c3ccc4c(c3)ccn4CC)C

Canonical_SMILES CCn1ccc2c1ccc(c2)N(c1cc(=O)oc2c1cccc2)C

InChI 1/C20H18N2O2/c1-3-22-11-10-14-12-15(8-9-17(14)22)21(2)18-13-20(23)24-19-7-5-4-6-16(18)19/h4-13H,3H2,1-2H3

InChI_3D 1S/C20H18N2O2/c1-3-22-11-10-14-12-15(8-9-17(14)22)21(2)18-13-20(23)24-19-7-5-4-6-16(18)19/h4-13H,3H2,1-2H3

AuxInfo 1/0/N:18,19,20,1,2,3,6,5,4,7,9,8,15,10,13,11,12,16,14,17,22,21,23,24/rA:42nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7s8;d3;s4d10;s5d8;d6s11;;s11d15;s15;;;s18;s9s12s20;s13s16s19;d17;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s18;s18;s18;s19;s19;s19;s20;s20;/rC:-3.466,-2.7511,0;-3.4673,-3.7568,0;-2.5974,-2.2544,0;.868,1.5138,0;0,1.0058,0;-2.6,-4.266,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-1.73,-2.7521,0;1.736,1.0058,0;;-1.7299,-3.759,0;.0101,-2.752,0;-.8628,-2.2512,0;.0101,-3.759,0;3.3118,3.219,0;-1.732,-.0025,0;3.0028,2.268,0;2.6938,1.3169,0;-.8653,-.5013,0;.8766,-4.2581,0;-.8628,-4.2654,0;-3.8983,-2.4999,0;-3.9014,-4.0049,0;-2.597,-1.7544,0;.868,2.0138,0;-.4337,1.2545,0;-2.6008,-4.766,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;.4427,-2.5014,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;-1.9814,-.4359,0;-1.4827,.4309,0;-2.1654,.2469,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5196226

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196226.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196226.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196226.sdf

Formula	C₂₀H₁₈N₂O₂
MW	318.37
InChIKey	XTDARUVSZHWVAX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.5355
PSA	38.38
MR	98.494
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.89037
PM7_Total_Energy_ev	-3660.8497
PM7_Electronic_Energy_ev	-28110.83108
PM7_Dipole_Debye	7.76367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.856
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	337.38
PM7_COSMO_Volue_cubic_ang	381.3
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	7.856
PM7_Energy_Gap_ev	6.893
PM7_Global_Hardness_ev	3.4465
PM7_Global_Softness_ev	0.2901494269548818
PM7_Chemical_Potential_ev	-4.4095
PM7_Electronigativity_ev	4.4095
PM7_Back_Donation_Energy_ev	-0.861625
PM7_Electrophilicity_ev	2.820787791962861
OPENEYE_Name	4-[(1-ethylindol-5-yl)-methyl-amino]chromen-2-one
SMILES	c1ccc2c(c1)c(cc(=O)o2)N(c3ccc4c(c3)ccn4CC)C
Canonical_SMILES	CCn1ccc2c1ccc(c2)N(c1cc(=O)oc2c1cccc2)C
InChI	1/C20H18N2O2/c1-3-22-11-10-14-12-15(8-9-17(14)22)21(2)18-13-20(23)24-19-7-5-4-6-16(18)19/h4-13H,3H2,1-2H3
InChI_3D	1S/C20H18N2O2/c1-3-22-11-10-14-12-15(8-9-17(14)22)21(2)18-13-20(23)24-19-7-5-4-6-16(18)19/h4-13H,3H2,1-2H3
AuxInfo	1/0/N:18,19,20,1,2,3,6,5,4,7,9,8,15,10,13,11,12,16,14,17,22,21,23,24/rA:42nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7s8;d3;s4d10;s5d8;d6s11;;s11d15;s15;;;s18;s9s12s20;s13s16s19;d17;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s18;s18;s18;s19;s19;s19;s20;s20;/rC:-3.466,-2.7511,0;-3.4673,-3.7568,0;-2.5974,-2.2544,0;.868,1.5138,0;0,1.0058,0;-2.6,-4.266,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-1.73,-2.7521,0;1.736,1.0058,0;;-1.7299,-3.759,0;.0101,-2.752,0;-.8628,-2.2512,0;.0101,-3.759,0;3.3118,3.219,0;-1.732,-.0025,0;3.0028,2.268,0;2.6938,1.3169,0;-.8653,-.5013,0;.8766,-4.2581,0;-.8628,-4.2654,0;-3.8983,-2.4999,0;-3.9014,-4.0049,0;-2.597,-1.7544,0;.868,2.0138,0;-.4337,1.2545,0;-2.6008,-4.766,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;.4427,-2.5014,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;-1.9814,-.4359,0;-1.4827,.4309,0;-2.1654,.2469,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5196226
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196226.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196226.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196226.sdf