CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183698 (98480)

Formula C₁₇H₁₁ClN₄O

MW 322.75

InChIKey AOAQSUXMHOBCDJ-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

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 4.85

logP 4.4471

PSA 67.6

MR 87.7617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.7289

PM7_Total_Energy_ev -3540.0404

PM7_Electronic_Energy_ev -24876.27272

PM7_Dipole_Debye 4.61477

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 317.74

PM7_COSMO_Volue_cubic_ang 362.94

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -5.3085

PM7_Electronigativity_ev 5.3085

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 3.266508896487771

OPENEYE_Name 3-(4-chlorophenyl)-5-(5-phenyl-1~{H}-pyrazol-4-yl)-1,2,4-oxadiazole

SMILES c1ccc(cc1)c2c(cn[nH]2)c3nc(no3)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)c1noc(n1)c1cn[nH]c1c1ccccc1

InChI 1/C17H11ClN4O/c18-13-8-6-12(7-9-13)16-20-17(23-22-16)14-10-19-21-15(14)11-4-2-1-3-5-11/h1-10H,(H,19,21)/f/h21H

InChI_3D 1S/C17H11ClN4O/c18-13-8-6-12(7-9-13)16-20-17(23-22-16)14-10-19-21-15(14)11-4-2-1-3-5-11/h1-10H,(H,19,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,16,17,23,18,19,21,20,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s10;s8d9;s11d13;s12;s13;d10;s16d17;d16;s15s18;s17s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;/rC:3.2081,-3.0449,0;2.2138,-3.1511,0;3.6186,-2.133,0;1.6239,-2.3372,0;3.0288,-1.3191,0;-3.0598,-3.0402,0;-3.5911,-1.3886,0;-4.0167,-3.3481,0;-4.548,-1.6964,0;-.3065,.9518,0;2.0284,-1.417,0;-2.8518,-2.0621,0;;-4.7657,-2.6777,0;1.0015,0,0;-1.8999,-1.7558,0;-.5888,-.8082,0;.5008,1.5426,0;-1.5888,-.8039,0;-1.092,-2.3479,0;1.3133,.9518,0;-.2781,-1.7591,0;-5.7176,-2.9839,0;3.5015,-3.4498,0;2.0105,-3.6079,0;4.116,-2.0821,0;1.1267,-2.3903,0;3.234,-.8631,0;-2.6887,-3.3754,0;-3.485,-.9,0;-4.1206,-3.8371,0;-4.9176,-1.3597,0;-.7821,1.1061,0;1.789,1.1056,0;

Duplicates ChEBI183698

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183698.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183698.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183698.sdf

Formula	C₁₇H₁₁ClN₄O
MW	322.75
InChIKey	AOAQSUXMHOBCDJ-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
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	4.85
logP	4.4471
PSA	67.6
MR	87.7617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.7289
PM7_Total_Energy_ev	-3540.0404
PM7_Electronic_Energy_ev	-24876.27272
PM7_Dipole_Debye	4.61477
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	317.74
PM7_COSMO_Volue_cubic_ang	362.94
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-5.3085
PM7_Electronigativity_ev	5.3085
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	3.266508896487771
OPENEYE_Name	3-(4-chlorophenyl)-5-(5-phenyl-1~{H}-pyrazol-4-yl)-1,2,4-oxadiazole
SMILES	c1ccc(cc1)c2c(cn[nH]2)c3nc(no3)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)c1noc(n1)c1cn[nH]c1c1ccccc1
InChI	1/C17H11ClN4O/c18-13-8-6-12(7-9-13)16-20-17(23-22-16)14-10-19-21-15(14)11-4-2-1-3-5-11/h1-10H,(H,19,21)/f/h21H
InChI_3D	1S/C17H11ClN4O/c18-13-8-6-12(7-9-13)16-20-17(23-22-16)14-10-19-21-15(14)11-4-2-1-3-5-11/h1-10H,(H,19,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,16,17,23,18,19,21,20,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s10;s8d9;s11d13;s12;s13;d10;s16d17;d16;s15s18;s17s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;/rC:3.2081,-3.0449,0;2.2138,-3.1511,0;3.6186,-2.133,0;1.6239,-2.3372,0;3.0288,-1.3191,0;-3.0598,-3.0402,0;-3.5911,-1.3886,0;-4.0167,-3.3481,0;-4.548,-1.6964,0;-.3065,.9518,0;2.0284,-1.417,0;-2.8518,-2.0621,0;;-4.7657,-2.6777,0;1.0015,0,0;-1.8999,-1.7558,0;-.5888,-.8082,0;.5008,1.5426,0;-1.5888,-.8039,0;-1.092,-2.3479,0;1.3133,.9518,0;-.2781,-1.7591,0;-5.7176,-2.9839,0;3.5015,-3.4498,0;2.0105,-3.6079,0;4.116,-2.0821,0;1.1267,-2.3903,0;3.234,-.8631,0;-2.6887,-3.3754,0;-3.485,-.9,0;-4.1206,-3.8371,0;-4.9176,-1.3597,0;-.7821,1.1061,0;1.789,1.1056,0;
Duplicates	ChEBI183698
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183698.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183698.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183698.sdf