CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192116 (2534482)

Formula C₂₁H₁₅N₃O₂

MW 341.37

InChIKey RNJOMTJSTOIISX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 4.9355

PSA 68.02

MR 101.154

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.48159

PM7_Total_Energy_ev -3928.54969

PM7_Electronic_Energy_ev -27734.12609

PM7_Dipole_Debye 4.07317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 369.99

PM7_COSMO_Volue_cubic_ang 397.3

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -5.0055

PM7_Electronigativity_ev 5.0055

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 3.314595879084535

OPENEYE_Name (~{E})-1-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-(4-pyridyl)prop-2-en-1-one

SMILES c1ccc2c(c1)nc(o2)Nc3ccc(cc3)C(=O)C=Cc4ccncc4

Canonical_SMILES O=C(c1ccc(cc1)Nc1nc2c(o1)cccc2)/C=C/c1ccncc1

InChI 1/C21H15N3O2/c25-19(10-5-15-11-13-22-14-12-15)16-6-8-17(9-7-16)23-21-24-18-3-1-2-4-20(18)26-21/h1-14H,(H,23,24)/f/h23H

InChI_3D 1S/C21H15N3O2/c25-19(10-5-15-11-13-22-14-12-15)16-6-8-17(9-7-16)23-21-24-18-3-1-2-4-20(18)26-21/h1-14H,(H,23,24)/b10-5+

AuxInfo 1/1/N:1,2,5,8,19,3,4,6,7,20,9,10,11,12,14,13,16,15,21,17,18,22,24,23,25,26/E:(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;;d9;s10;s3d4;s9d10;d5;s6d7;d8s15;;s14;w19;s13s20;s11d12;s15d18;s16s18;d21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s24;/rC:;0,1.0058,0;4.7911,-2.1076,0;6.2936,-1.24,0;.868,-.4978,0;4.2885,-1.2371,0;5.791,-.3695,0;.868,1.5138,0;6.2939,-6.4333,0;4.7913,-5.5659,0;5.7914,-7.3039,0;4.2888,-6.4365,0;5.7912,-2.1046,0;5.7914,-5.5687,0;1.736,-.0012,0;4.7858,-.3636,0;1.736,1.0058,0;3.2858,.5023,0;6.2913,-4.7027,0;5.7913,-3.8367,0;6.2912,-2.9706,0;4.7863,-7.3099,0;2.6938,-.3125,0;4.2858,.5024,0;7.2912,-2.9706,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5418,-2.541,0;6.7936,-1.2407,0;.8677,-.9978,0;3.7885,-1.2386,0;6.0422,.0628,0;.868,2.0138,0;6.7939,-6.4326,0;4.5419,-5.1325,0;6.0427,-7.7361,0;3.7888,-6.435,0;6.7913,-4.7027,0;5.2913,-3.8367,0;4.5358,.9354,0;

Duplicates CHEMBL5192116

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192116.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192116.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192116.sdf

Formula	C₂₁H₁₅N₃O₂
MW	341.37
InChIKey	RNJOMTJSTOIISX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	4.9355
PSA	68.02
MR	101.154
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.48159
PM7_Total_Energy_ev	-3928.54969
PM7_Electronic_Energy_ev	-27734.12609
PM7_Dipole_Debye	4.07317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	369.99
PM7_COSMO_Volue_cubic_ang	397.3
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-5.0055
PM7_Electronigativity_ev	5.0055
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	3.314595879084535
OPENEYE_Name	(~{E})-1-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-(4-pyridyl)prop-2-en-1-one
SMILES	c1ccc2c(c1)nc(o2)Nc3ccc(cc3)C(=O)C=Cc4ccncc4
Canonical_SMILES	O=C(c1ccc(cc1)Nc1nc2c(o1)cccc2)/C=C/c1ccncc1
InChI	1/C21H15N3O2/c25-19(10-5-15-11-13-22-14-12-15)16-6-8-17(9-7-16)23-21-24-18-3-1-2-4-20(18)26-21/h1-14H,(H,23,24)/f/h23H
InChI_3D	1S/C21H15N3O2/c25-19(10-5-15-11-13-22-14-12-15)16-6-8-17(9-7-16)23-21-24-18-3-1-2-4-20(18)26-21/h1-14H,(H,23,24)/b10-5+
AuxInfo	1/1/N:1,2,5,8,19,3,4,6,7,20,9,10,11,12,14,13,16,15,21,17,18,22,24,23,25,26/E:(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;;d9;s10;s3d4;s9d10;d5;s6d7;d8s15;;s14;w19;s13s20;s11d12;s15d18;s16s18;d21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s24;/rC:;0,1.0058,0;4.7911,-2.1076,0;6.2936,-1.24,0;.868,-.4978,0;4.2885,-1.2371,0;5.791,-.3695,0;.868,1.5138,0;6.2939,-6.4333,0;4.7913,-5.5659,0;5.7914,-7.3039,0;4.2888,-6.4365,0;5.7912,-2.1046,0;5.7914,-5.5687,0;1.736,-.0012,0;4.7858,-.3636,0;1.736,1.0058,0;3.2858,.5023,0;6.2913,-4.7027,0;5.7913,-3.8367,0;6.2912,-2.9706,0;4.7863,-7.3099,0;2.6938,-.3125,0;4.2858,.5024,0;7.2912,-2.9706,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5418,-2.541,0;6.7936,-1.2407,0;.8677,-.9978,0;3.7885,-1.2386,0;6.0422,.0628,0;.868,2.0138,0;6.7939,-6.4326,0;4.5419,-5.1325,0;6.0427,-7.7361,0;3.7888,-6.435,0;6.7913,-4.7027,0;5.2913,-3.8367,0;4.5358,.9354,0;
Duplicates	CHEMBL5192116
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192116.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192116.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192116.sdf