CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197933 (2540839)

Formula C₁₈H₁₄ClN₅O₃

MW 383.79

InChIKey OSVORJSIGHIQJK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 3.6549

PSA 88.09

MR 98.081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.58898

PM7_Total_Energy_ev -4478.82784

PM7_Electronic_Energy_ev -33759.81226

PM7_Dipole_Debye 2.88762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -1.6

PM7_COSMO_Area_square_ang 376.58

PM7_COSMO_Volue_cubic_ang 422.54

PM7_Electron_Affinity_ev 1.6

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 6.929

PM7_Global_Hardness_ev 3.4645

PM7_Global_Softness_ev 0.2886419396738346

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -0.866125

PM7_Electrophilicity_ev 3.7017116827825083

OPENEYE_Name 5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

SMILES c1cc(c(cc1c2nc(on2)c3cc(ccc3n4cncn4)Cl)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1noc(n1)c1cc(Cl)ccc1n1cncn1

InChI 1/C18H14ClN5O3/c1-25-15-6-3-11(7-16(15)26-2)17-22-18(27-23-17)13-8-12(19)4-5-14(13)24-10-20-9-21-24/h3-10H,1-2H3

InChI_3D 1S/C18H14ClN5O3/c1-25-15-6-3-11(7-16(15)26-2)17-22-18(27-23-17)13-8-12(19)4-5-14(13)24-10-20-9-21-24/h3-10H,1-2H3

AuxInfo 1/0/N:17,18,1,4,2,3,5,6,7,8,9,14,10,11,12,13,15,16,27,19,20,21,22,23,25,26,24/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s6;s2d10;s3;s5d12;s4d6;s9;s10;;;s7d8;d7;s15d16;d15;s8s11s20;s16s22;s12s17;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;/rC:3.7113,.3165,0;-1.3705,3.0388,0;4.1206,-.5959,0;-1.372,4.044,0;2.1261,-.3892,0;.363,4.0466,0;;-1.308,.9518,0;2.717,.424,0;.3645,3.0414,0;-.5022,2.5426,0;3.5297,-1.4091,0;2.5294,-1.3098,0;-.5053,4.553,0;2.3117,1.3382,0;1.2306,2.5415,0;4.9338,-2.4232,0;2.3482,-3.0324,0;-1.0015,0,0;.3118,.9518,0;1.3322,1.5467,0;2.8149,2.2042,0;-.5007,1.5426,0;2.1432,2.9512,0;3.939,-2.3215,0;1.9416,-2.1188,0;-.5068,5.553,0;4.0052,.721,0;-1.8028,2.7875,0;4.6179,-.6475,0;-1.8062,4.292,0;1.629,-.3354,0;.7963,4.296,0;.2934,-.4049,0;-1.7836,1.1061,0;4.9847,-1.9257,0;4.883,-2.9206,0;5.4312,-2.474,0;2.805,-2.8291,0;1.8914,-3.2357,0;2.5516,-3.4892,0;

Duplicates CHEMBL5197933

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197933.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197933.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197933.sdf

Formula	C₁₈H₁₄ClN₅O₃
MW	383.79
InChIKey	OSVORJSIGHIQJK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	3.6549
PSA	88.09
MR	98.081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.58898
PM7_Total_Energy_ev	-4478.82784
PM7_Electronic_Energy_ev	-33759.81226
PM7_Dipole_Debye	2.88762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-1.6
PM7_COSMO_Area_square_ang	376.58
PM7_COSMO_Volue_cubic_ang	422.54
PM7_Electron_Affinity_ev	1.6
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	6.929
PM7_Global_Hardness_ev	3.4645
PM7_Global_Softness_ev	0.2886419396738346
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-0.866125
PM7_Electrophilicity_ev	3.7017116827825083
OPENEYE_Name	5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILES	c1cc(c(cc1c2nc(on2)c3cc(ccc3n4cncn4)Cl)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1noc(n1)c1cc(Cl)ccc1n1cncn1
InChI	1/C18H14ClN5O3/c1-25-15-6-3-11(7-16(15)26-2)17-22-18(27-23-17)13-8-12(19)4-5-14(13)24-10-20-9-21-24/h3-10H,1-2H3
InChI_3D	1S/C18H14ClN5O3/c1-25-15-6-3-11(7-16(15)26-2)17-22-18(27-23-17)13-8-12(19)4-5-14(13)24-10-20-9-21-24/h3-10H,1-2H3
AuxInfo	1/0/N:17,18,1,4,2,3,5,6,7,8,9,14,10,11,12,13,15,16,27,19,20,21,22,23,25,26,24/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s6;s2d10;s3;s5d12;s4d6;s9;s10;;;s7d8;d7;s15d16;d15;s8s11s20;s16s22;s12s17;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;/rC:3.7113,.3165,0;-1.3705,3.0388,0;4.1206,-.5959,0;-1.372,4.044,0;2.1261,-.3892,0;.363,4.0466,0;;-1.308,.9518,0;2.717,.424,0;.3645,3.0414,0;-.5022,2.5426,0;3.5297,-1.4091,0;2.5294,-1.3098,0;-.5053,4.553,0;2.3117,1.3382,0;1.2306,2.5415,0;4.9338,-2.4232,0;2.3482,-3.0324,0;-1.0015,0,0;.3118,.9518,0;1.3322,1.5467,0;2.8149,2.2042,0;-.5007,1.5426,0;2.1432,2.9512,0;3.939,-2.3215,0;1.9416,-2.1188,0;-.5068,5.553,0;4.0052,.721,0;-1.8028,2.7875,0;4.6179,-.6475,0;-1.8062,4.292,0;1.629,-.3354,0;.7963,4.296,0;.2934,-.4049,0;-1.7836,1.1061,0;4.9847,-1.9257,0;4.883,-2.9206,0;5.4312,-2.474,0;2.805,-2.8291,0;1.8914,-3.2357,0;2.5516,-3.4892,0;
Duplicates	CHEMBL5197933
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197933.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197933.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197933.sdf