CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188637 (2530628)

Formula C₂₂H₁₅NO₃

MW 341.37

InChIKey GZBPNYSDVIHIHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 5.07

logP 5.4228

PSA 40.58

MR 99.758

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.92781

PM7_Total_Energy_ev -3974.23466

PM7_Electronic_Energy_ev -29996.1693

PM7_Dipole_Debye 2.12107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 350.3

PM7_COSMO_Volue_cubic_ang 390.91

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 3.217214045831687

OPENEYE_Name 2-(1,3-benzodioxol-5-yl)-4-phenoxy-quinoline

SMILES c1ccc(cc1)Oc2cc(nc3c2cccc3)c4ccc5c(c4)OCO5

Canonical_SMILES c1ccc(cc1)Oc1cc(nc2c1cccc2)c1ccc2c(c1)OCO2

InChI 1/C22H15NO3/c1-2-6-16(7-3-1)26-21-13-19(23-18-9-5-4-8-17(18)21)15-10-11-20-22(12-15)25-14-24-20/h1-13H,14H2

InChI_3D 1S/C22H15NO3/c1-2-6-16(7-3-1)26-21-13-19(23-18-9-5-4-8-17(18)21)15-10-11-20-22(12-15)25-14-24-20/h1-13H,14H2

AuxInfo 1/0/N:1,4,5,2,3,10,11,6,8,7,9,12,13,22,15,19,14,16,21,17,20,18,23,24,25,26/E:(2,3)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;d7;s4;d5;;;d6;s7d12;d8s14;s9;s12d17;d10s11;d13s14;s13s15;;s16d21;s17s22;s18s22;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;/rC:5.8444,-3.4036,0;;0,1.0089,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,-.4993,0;4.3603,2.5026,0;.8707,1.5185,0;5.2317,3.0046,0;4.9852,-1.8962,0;4.1093,-3.3939,0;5.2181,.993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0962,2.4909,0;6.0894,1.4838,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;7.6426,1.9768,0;2.6125,1.5125,0;7.0561,2.7954,0;7.0451,1.166,0;2.5983,-1.5053,0;6.276,-3.656,0;-.4326,-.2506,0;-.4338,1.2576,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8712,-.9993,0;3.9282,2.7542,0;.8707,2.0185,0;5.235,3.5046,0;4.9894,-1.3962,0;3.6756,-3.6427,0;5.2145,.4931,0;3.9121,-.2597,0;8.0164,2.3089,0;8.0119,1.6398,0;

Duplicates CHEMBL5188637

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188637.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188637.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188637.sdf

Formula	C₂₂H₁₅NO₃
MW	341.37
InChIKey	GZBPNYSDVIHIHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	5.07
logP	5.4228
PSA	40.58
MR	99.758
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.92781
PM7_Total_Energy_ev	-3974.23466
PM7_Electronic_Energy_ev	-29996.1693
PM7_Dipole_Debye	2.12107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	350.3
PM7_COSMO_Volue_cubic_ang	390.91
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	3.217214045831687
OPENEYE_Name	2-(1,3-benzodioxol-5-yl)-4-phenoxy-quinoline
SMILES	c1ccc(cc1)Oc2cc(nc3c2cccc3)c4ccc5c(c4)OCO5
Canonical_SMILES	c1ccc(cc1)Oc1cc(nc2c1cccc2)c1ccc2c(c1)OCO2
InChI	1/C22H15NO3/c1-2-6-16(7-3-1)26-21-13-19(23-18-9-5-4-8-17(18)21)15-10-11-20-22(12-15)25-14-24-20/h1-13H,14H2
InChI_3D	1S/C22H15NO3/c1-2-6-16(7-3-1)26-21-13-19(23-18-9-5-4-8-17(18)21)15-10-11-20-22(12-15)25-14-24-20/h1-13H,14H2
AuxInfo	1/0/N:1,4,5,2,3,10,11,6,8,7,9,12,13,22,15,19,14,16,21,17,20,18,23,24,25,26/E:(2,3)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;d7;s4;d5;;;d6;s7d12;d8s14;s9;s12d17;d10s11;d13s14;s13s15;;s16d21;s17s22;s18s22;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;/rC:5.8444,-3.4036,0;;0,1.0089,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,-.4993,0;4.3603,2.5026,0;.8707,1.5185,0;5.2317,3.0046,0;4.9852,-1.8962,0;4.1093,-3.3939,0;5.2181,.993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0962,2.4909,0;6.0894,1.4838,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;7.6426,1.9768,0;2.6125,1.5125,0;7.0561,2.7954,0;7.0451,1.166,0;2.5983,-1.5053,0;6.276,-3.656,0;-.4326,-.2506,0;-.4338,1.2576,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8712,-.9993,0;3.9282,2.7542,0;.8707,2.0185,0;5.235,3.5046,0;4.9894,-1.3962,0;3.6756,-3.6427,0;5.2145,.4931,0;3.9121,-.2597,0;8.0164,2.3089,0;8.0119,1.6398,0;
Duplicates	CHEMBL5188637
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188637.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188637.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188637.sdf