CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190602 (104538)

Formula C₁₇H₁₇FN₄O

MW 312.35

InChIKey ANABYZZCBBPAQV-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

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 3.47

logP 3.47488

PSA 70.71

MR 84.4707

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.14241

PM7_Total_Energy_ev -3821.85146

PM7_Electronic_Energy_ev -27363.3276

PM7_Dipole_Debye 6.91073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.591

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 330.79

PM7_COSMO_Volue_cubic_ang 369.19

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 9.591

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -5.3895

PM7_Electronigativity_ev 5.3895

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 3.456707158157801

OPENEYE_Name ~{N}-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]cyclohexanecarboxamide

SMILES C(#N)c1cnn(c1NC(=O)C2CCCCC2)c3ccc(cc3)F

Canonical_SMILES N#Cc1cnn(c1NC(=O)C1CCCCC1)c1ccc(cc1)F

InChI 1/C17H17FN4O/c18-14-6-8-15(9-7-14)22-16(13(10-19)11-20-22)21-17(23)12-4-2-1-3-5-12/h6-9,11-12H,1-5H2,(H,21,23)/f/h21H

InChI_3D 1S/C17H17FN4O/c18-14-6-8-15(9-7-14)22-16(13(10-19)11-20-22)21-17(23)12-4-2-1-3-5-12/h6-9,11-12H,1-5H2,(H,21,23)

AuxInfo 1/1/N:12,13,14,15,16,4,5,2,3,1,6,17,7,9,8,10,11,23,18,19,21,20,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s1s6;s2d3;s4d5;d7;;;s12;s12;s13;s14;s11s15s16;t1;d6;s8s10s19;s10s11;d11;s9;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:-.5888,-.8082,0;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;-.3065,.9518,0;;2.2648,1.2595,0;4.1777,1.8781,0;1.0015,0,0;1.1805,-1.7228,0;2.0608,-5.1448,0;1.2319,-4.5854,0;2.9623,-4.7119,0;1.3052,-3.5829,0;3.0356,-3.7094,0;2.2074,-3.1398,0;-1.1777,-1.6165,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;5.1292,2.1857,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-.7821,1.1061,0;2.353,-5.5506,0;1.7127,-5.5038,0;1.0279,-5.0419,0;.747,-4.4634,0;3.4597,-4.6617,0;3.0976,-5.1933,0;.8078,-3.6346,0;1.167,-3.1024,0;3.2422,-3.2541,0;3.5201,-3.8329,0;2.5566,-2.7819,0;2.0856,-.7581,0;

Duplicates ChEBI190602

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190602.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190602.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190602.sdf

Formula	C₁₇H₁₇FN₄O
MW	312.35
InChIKey	ANABYZZCBBPAQV-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
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	3.47
logP	3.47488
PSA	70.71
MR	84.4707
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.14241
PM7_Total_Energy_ev	-3821.85146
PM7_Electronic_Energy_ev	-27363.3276
PM7_Dipole_Debye	6.91073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.591
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	330.79
PM7_COSMO_Volue_cubic_ang	369.19
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	9.591
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-5.3895
PM7_Electronigativity_ev	5.3895
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	3.456707158157801
OPENEYE_Name	~{N}-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]cyclohexanecarboxamide
SMILES	C(#N)c1cnn(c1NC(=O)C2CCCCC2)c3ccc(cc3)F
Canonical_SMILES	N#Cc1cnn(c1NC(=O)C1CCCCC1)c1ccc(cc1)F
InChI	1/C17H17FN4O/c18-14-6-8-15(9-7-14)22-16(13(10-19)11-20-22)21-17(23)12-4-2-1-3-5-12/h6-9,11-12H,1-5H2,(H,21,23)/f/h21H
InChI_3D	1S/C17H17FN4O/c18-14-6-8-15(9-7-14)22-16(13(10-19)11-20-22)21-17(23)12-4-2-1-3-5-12/h6-9,11-12H,1-5H2,(H,21,23)
AuxInfo	1/1/N:12,13,14,15,16,4,5,2,3,1,6,17,7,9,8,10,11,23,18,19,21,20,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s1s6;s2d3;s4d5;d7;;;s12;s12;s13;s14;s11s15s16;t1;d6;s8s10s19;s10s11;d11;s9;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:-.5888,-.8082,0;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;-.3065,.9518,0;;2.2648,1.2595,0;4.1777,1.8781,0;1.0015,0,0;1.1805,-1.7228,0;2.0608,-5.1448,0;1.2319,-4.5854,0;2.9623,-4.7119,0;1.3052,-3.5829,0;3.0356,-3.7094,0;2.2074,-3.1398,0;-1.1777,-1.6165,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;5.1292,2.1857,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-.7821,1.1061,0;2.353,-5.5506,0;1.7127,-5.5038,0;1.0279,-5.0419,0;.747,-4.4634,0;3.4597,-4.6617,0;3.0976,-5.1933,0;.8078,-3.6346,0;1.167,-3.1024,0;3.2422,-3.2541,0;3.5201,-3.8329,0;2.5566,-2.7819,0;2.0856,-.7581,0;
Duplicates	ChEBI190602
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190602.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190602.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190602.sdf