CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42665 (13158)

Formula C₁₈H₁₅FN₄O

MW 322.34

InChIKey SLJZVZKQYSKYNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.48188

PSA 74.73

MR 85.7068

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.98195

PM7_Total_Energy_ev -3916.77509

PM7_Electronic_Energy_ev -27776.53225

PM7_Dipole_Debye 3.60387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 338.95

PM7_COSMO_Volue_cubic_ang 387.52

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 8.851

PM7_Global_Hardness_ev 4.4255

PM7_Global_Softness_ev 0.2259631680036154

PM7_Chemical_Potential_ev -5.5545

PM7_Electronigativity_ev 5.5545

PM7_Back_Donation_Energy_ev -1.106375

PM7_Electrophilicity_ev 3.485760959213648

OPENEYE_Name 4-[(1~{S},2~{R})-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile

SMILES C(#N)c1ccc(cc1)C(C(Cc2ccc(cc2)F)O)n3cncn3

Canonical_SMILES N#Cc1ccc(cc1)[C@H](n1cncn1)[C@@H](Cc1ccc(cc1)F)O

InChI 1/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2

InChI_3D 1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1

AuxInfo 1/0/N:2,3,6,7,4,5,8,9,16,1,10,11,13,12,14,15,18,17,24,19,20,21,22,23/E:(1,2)(3,4)(5,6)(7,8)/rA:39cCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;;s1s2d3;s6d7;s4d5;s8d9;s13;s14;s16s17;t1;s10d11;d10;s11s17s21;s18;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s18;s23;/rC:3.507,3.2987,0;2.0108,2.4289,0;2.0082,4.1639,0;1.0056,2.4274,0;1.003,4.1624,0;-3.9995,2.4198,0;-4.0022,4.1548,0;-5.0047,2.4182,0;-5.0074,4.1532,0;;-1.308,.9518,0;2.507,3.2972,0;-3.5034,3.288,0;.4966,3.2941,0;-5.5138,3.2849,0;-2.5034,3.2895,0;-.5034,3.2926,0;-1.5034,3.2911,0;4.507,3.3003,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-1.5049,4.2911,0;-6.5138,3.2834,0;2.2621,1.9967,0;2.2582,4.597,0;.7576,1.9933,0;.7536,4.5958,0;-3.7483,1.9875,0;-3.7522,4.5878,0;-5.2528,1.9841,0;-5.2568,4.5866,0;.2934,-.4049,0;-1.7836,1.1061,0;-2.5041,3.7895,0;-2.5026,2.7895,0;-.5041,3.7926,0;-1.5026,2.7911,0;-1.9383,4.5404,0;

Duplicates ChEBI42665;ChEBI63872

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42665.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42665.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42665.sdf

Formula	C₁₈H₁₅FN₄O
MW	322.34
InChIKey	SLJZVZKQYSKYNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.48188
PSA	74.73
MR	85.7068
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.98195
PM7_Total_Energy_ev	-3916.77509
PM7_Electronic_Energy_ev	-27776.53225
PM7_Dipole_Debye	3.60387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	338.95
PM7_COSMO_Volue_cubic_ang	387.52
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	8.851
PM7_Global_Hardness_ev	4.4255
PM7_Global_Softness_ev	0.2259631680036154
PM7_Chemical_Potential_ev	-5.5545
PM7_Electronigativity_ev	5.5545
PM7_Back_Donation_Energy_ev	-1.106375
PM7_Electrophilicity_ev	3.485760959213648
OPENEYE_Name	4-[(1~{S},2~{R})-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)C(C(Cc2ccc(cc2)F)O)n3cncn3
Canonical_SMILES	N#Cc1ccc(cc1)[C@H](n1cncn1)[C@@H](Cc1ccc(cc1)F)O
InChI	1/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2
InChI_3D	1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1
AuxInfo	1/0/N:2,3,6,7,4,5,8,9,16,1,10,11,13,12,14,15,18,17,24,19,20,21,22,23/E:(1,2)(3,4)(5,6)(7,8)/rA:39cCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;;s1s2d3;s6d7;s4d5;s8d9;s13;s14;s16s17;t1;s10d11;d10;s11s17s21;s18;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s18;s23;/rC:3.507,3.2987,0;2.0108,2.4289,0;2.0082,4.1639,0;1.0056,2.4274,0;1.003,4.1624,0;-3.9995,2.4198,0;-4.0022,4.1548,0;-5.0047,2.4182,0;-5.0074,4.1532,0;;-1.308,.9518,0;2.507,3.2972,0;-3.5034,3.288,0;.4966,3.2941,0;-5.5138,3.2849,0;-2.5034,3.2895,0;-.5034,3.2926,0;-1.5034,3.2911,0;4.507,3.3003,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-1.5049,4.2911,0;-6.5138,3.2834,0;2.2621,1.9967,0;2.2582,4.597,0;.7576,1.9933,0;.7536,4.5958,0;-3.7483,1.9875,0;-3.7522,4.5878,0;-5.2528,1.9841,0;-5.2568,4.5866,0;.2934,-.4049,0;-1.7836,1.1061,0;-2.5041,3.7895,0;-2.5026,2.7895,0;-.5041,3.7926,0;-1.5026,2.7911,0;-1.9383,4.5404,0;
Duplicates	ChEBI42665;ChEBI63872
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42665.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42665.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42665.sdf