CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185727 (2527524)

Formula C₁₉H₁₆N₂O₂

MW 304.35

InChIKey QTDRAFSOEFTHLF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 4.5842

PSA 47.17

MR 93.5927

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.62774

PM7_Total_Energy_ev -3511.44257

PM7_Electronic_Energy_ev -25330.29327

PM7_Dipole_Debye 8.03931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.181

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 327.7

PM7_COSMO_Volue_cubic_ang 357

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 8.181

PM7_Energy_Gap_ev 7.249

PM7_Global_Hardness_ev 3.6245

PM7_Global_Softness_ev 0.2759001241550559

PM7_Chemical_Potential_ev -4.5565

PM7_Electronigativity_ev 4.5565

PM7_Back_Donation_Energy_ev -0.906125

PM7_Electrophilicity_ev 2.8640767347220306

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

SMILES c1ccc2c(c1)c(cc(=O)o2)Nc3ccc4c(c3)ccn4CC

Canonical_SMILES CCn1ccc2c1ccc(c2)Nc1cc(=O)oc2c1cccc2

InChI 1/C19H16N2O2/c1-2-21-10-9-13-11-14(7-8-17(13)21)20-16-12-19(22)23-18-6-4-3-5-15(16)18/h3-12,20H,2H2,1H3

InChI_3D 1S/C19H16N2O2/c1-2-21-10-9-13-11-14(7-8-17(13)21)20-16-12-19(22)23-18-6-4-3-5-15(16)18/h3-12,20H,2H2,1H3

AuxInfo 1/0/N:18,19,1,2,3,6,5,4,7,9,8,15,10,13,11,16,12,14,17,21,20,22,23/rA:39nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7s8;d3;s4d10;s5d8;d6s11;;s11d15;s15;;s18;s9s12s19;s13s16;d17;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s18;s18;s18;s19;s19;s21;/rC:-4.1161,-2.377,0;-4.1174,-3.3827,0;-3.2474,-1.8803,0;.868,1.5138,0;0,1.0058,0;-3.2501,-3.8919,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-2.3801,-2.3781,0;1.736,1.0058,0;;-2.38,-3.385,0;-.64,-2.3779,0;-1.5128,-1.8772,0;-.64,-3.3849,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;-1.5143,-.8772,0;.2265,-3.884,0;-1.5129,-3.8913,0;-4.5484,-2.1258,0;-4.5515,-3.6308,0;-3.247,-1.3803,0;.868,2.0138,0;-.4337,1.2545,0;-3.2509,-4.3919,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.2073,-2.1273,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;3.4783,2.1135,0;2.5273,2.4225,0;-1.9477,-.6278,0;

Duplicates CHEMBL5185727

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185727.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185727.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185727.sdf

Formula	C₁₉H₁₆N₂O₂
MW	304.35
InChIKey	QTDRAFSOEFTHLF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	4.5842
PSA	47.17
MR	93.5927
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.62774
PM7_Total_Energy_ev	-3511.44257
PM7_Electronic_Energy_ev	-25330.29327
PM7_Dipole_Debye	8.03931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.181
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	327.7
PM7_COSMO_Volue_cubic_ang	357
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	8.181
PM7_Energy_Gap_ev	7.249
PM7_Global_Hardness_ev	3.6245
PM7_Global_Softness_ev	0.2759001241550559
PM7_Chemical_Potential_ev	-4.5565
PM7_Electronigativity_ev	4.5565
PM7_Back_Donation_Energy_ev	-0.906125
PM7_Electrophilicity_ev	2.8640767347220306
OPENEYE_Name	4-[(1-ethylindol-5-yl)amino]chromen-2-one
SMILES	c1ccc2c(c1)c(cc(=O)o2)Nc3ccc4c(c3)ccn4CC
Canonical_SMILES	CCn1ccc2c1ccc(c2)Nc1cc(=O)oc2c1cccc2
InChI	1/C19H16N2O2/c1-2-21-10-9-13-11-14(7-8-17(13)21)20-16-12-19(22)23-18-6-4-3-5-15(16)18/h3-12,20H,2H2,1H3
InChI_3D	1S/C19H16N2O2/c1-2-21-10-9-13-11-14(7-8-17(13)21)20-16-12-19(22)23-18-6-4-3-5-15(16)18/h3-12,20H,2H2,1H3
AuxInfo	1/0/N:18,19,1,2,3,6,5,4,7,9,8,15,10,13,11,16,12,14,17,21,20,22,23/rA:39nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7s8;d3;s4d10;s5d8;d6s11;;s11d15;s15;;s18;s9s12s19;s13s16;d17;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s18;s18;s18;s19;s19;s21;/rC:-4.1161,-2.377,0;-4.1174,-3.3827,0;-3.2474,-1.8803,0;.868,1.5138,0;0,1.0058,0;-3.2501,-3.8919,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-2.3801,-2.3781,0;1.736,1.0058,0;;-2.38,-3.385,0;-.64,-2.3779,0;-1.5128,-1.8772,0;-.64,-3.3849,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;-1.5143,-.8772,0;.2265,-3.884,0;-1.5129,-3.8913,0;-4.5484,-2.1258,0;-4.5515,-3.6308,0;-3.247,-1.3803,0;.868,2.0138,0;-.4337,1.2545,0;-3.2509,-4.3919,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.2073,-2.1273,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;3.4783,2.1135,0;2.5273,2.4225,0;-1.9477,-.6278,0;
Duplicates	CHEMBL5185727
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185727.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185727.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185727.sdf