CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197894_t0 (2540799)

Formula C₂₂H₁₆N₂O₃

MW 356.38

InChIKey AYRXDUKYWVYZMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 6.3253

PSA 71.78

MR 105.903

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.66518

PM7_Total_Energy_ev -4172.2197

PM7_Electronic_Energy_ev -31811.00925

PM7_Dipole_Debye 3.5251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -1.516

PM7_COSMO_Area_square_ang 372.92

PM7_COSMO_Volue_cubic_ang 412.14

PM7_Electron_Affinity_ev 1.516

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -5.361

PM7_Electronigativity_ev 5.361

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 3.7373629388816645

OPENEYE_Name 2-(m-tolyl)-4-(4-nitrophenoxy)quinoline

SMILES c1ccc2c(c1)c(cc(n2)c3cccc(c3)C)Oc4ccc(cc4)[N+](=O)[O-]

Canonical_SMILES Cc1cccc(c1)c1cc(Oc2ccc(cc2)[N](=O)O)c2c(n1)cccc2

InChI 1/C22H16N2O3/c1-15-5-4-6-16(13-15)21-14-22(19-7-2-3-8-20(19)23-21)27-18-11-9-17(10-12-18)24(25)26/h2-14H,1H3

InChI_3D 1S/C22H17N2O3/c1-15-5-4-6-16(13-15)21-14-22(19-7-2-3-8-20(19)23-21)27-18-11-9-17(10-12-18)24(25)26/h2-14H,1H3,(H,25,26)

AuxInfo 1/0/N:22,1,2,3,6,5,4,7,8,9,10,11,12,13,16,15,18,19,14,17,21,20,23,24,25,26,27/E:(9,10)(11,12)(25,26)/CRV:24.5/rA:43nCCCCCCCCCCCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;s9;;;d4;s5d12;d6s12;d7s14;s8d9;s10d11;d13s14;s13s15;s16;s17d21;s18;s24;d24;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;/rC:;0,1.0089,0;6.0884,1.485,0;.8707,-.4993,0;5.2176,.9934,0;6.0953,2.4902,0;.8707,1.5185,0;5.8529,-2.4036,0;4.977,-3.9013,0;4.9852,-1.8962,0;4.1093,-3.3939,0;4.3603,2.502,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;5.2312,3.0038,0;1.7414,1.0089,0;5.8444,-3.4036,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;5.238,4.0037,0;2.6125,1.5125,0;6.7076,-3.9084,0;6.702,-4.9084,0;7.5764,-3.4133,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;6.5194,1.2314,0;.8712,-.9993,0;5.2142,.4934,0;6.5307,2.736,0;.8707,2.0185,0;6.2876,-2.1567,0;4.9749,-4.4013,0;4.9894,-1.3962,0;3.6756,-3.6427,0;3.9282,2.7536,0;3.9121,-.2597,0;5.738,4.0003,0;4.738,4.0071,0;5.2414,4.5037,0;

Duplicates CHEMBL5197894_t0;CHEMBL5197894_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197894_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197894_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197894_t0.sdf

Formula	C₂₂H₁₆N₂O₃
MW	356.38
InChIKey	AYRXDUKYWVYZMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	6.3253
PSA	71.78
MR	105.903
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.66518
PM7_Total_Energy_ev	-4172.2197
PM7_Electronic_Energy_ev	-31811.00925
PM7_Dipole_Debye	3.5251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-1.516
PM7_COSMO_Area_square_ang	372.92
PM7_COSMO_Volue_cubic_ang	412.14
PM7_Electron_Affinity_ev	1.516
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-5.361
PM7_Electronigativity_ev	5.361
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	3.7373629388816645
OPENEYE_Name	2-(m-tolyl)-4-(4-nitrophenoxy)quinoline
SMILES	c1ccc2c(c1)c(cc(n2)c3cccc(c3)C)Oc4ccc(cc4)[N+](=O)[O-]
Canonical_SMILES	Cc1cccc(c1)c1cc(Oc2ccc(cc2)[N](=O)O)c2c(n1)cccc2
InChI	1/C22H16N2O3/c1-15-5-4-6-16(13-15)21-14-22(19-7-2-3-8-20(19)23-21)27-18-11-9-17(10-12-18)24(25)26/h2-14H,1H3
InChI_3D	1S/C22H17N2O3/c1-15-5-4-6-16(13-15)21-14-22(19-7-2-3-8-20(19)23-21)27-18-11-9-17(10-12-18)24(25)26/h2-14H,1H3,(H,25,26)
AuxInfo	1/0/N:22,1,2,3,6,5,4,7,8,9,10,11,12,13,16,15,18,19,14,17,21,20,23,24,25,26,27/E:(9,10)(11,12)(25,26)/CRV:24.5/rA:43nCCCCCCCCCCCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;s9;;;d4;s5d12;d6s12;d7s14;s8d9;s10d11;d13s14;s13s15;s16;s17d21;s18;s24;d24;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;/rC:;0,1.0089,0;6.0884,1.485,0;.8707,-.4993,0;5.2176,.9934,0;6.0953,2.4902,0;.8707,1.5185,0;5.8529,-2.4036,0;4.977,-3.9013,0;4.9852,-1.8962,0;4.1093,-3.3939,0;4.3603,2.502,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;5.2312,3.0038,0;1.7414,1.0089,0;5.8444,-3.4036,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;5.238,4.0037,0;2.6125,1.5125,0;6.7076,-3.9084,0;6.702,-4.9084,0;7.5764,-3.4133,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;6.5194,1.2314,0;.8712,-.9993,0;5.2142,.4934,0;6.5307,2.736,0;.8707,2.0185,0;6.2876,-2.1567,0;4.9749,-4.4013,0;4.9894,-1.3962,0;3.6756,-3.6427,0;3.9282,2.7536,0;3.9121,-.2597,0;5.738,4.0003,0;4.738,4.0071,0;5.2414,4.5037,0;
Duplicates	CHEMBL5197894_t0;CHEMBL5197894_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197894_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197894_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197894_t0.sdf