CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192136_p0 (105796)

Formula C₁₉H₂₂ClN₅O₂

MW 387.87

InChIKey FNUZSRSXQFIOPL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.0702

PSA 66.01

MR 113.142

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.59543

PM7_Total_Energy_ev -4416.8909

PM7_Electronic_Energy_ev -35266.66453

PM7_Dipole_Debye 5.98266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.012

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 389.36

PM7_COSMO_Volue_cubic_ang 451.29

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.012

PM7_Energy_Gap_ev 7.284

PM7_Global_Hardness_ev 3.642

PM7_Global_Softness_ev 0.2745744096650192

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -0.9105

PM7_Electrophilicity_ev 2.6217600219659527

OPENEYE_Name 2-[3-[4-(3-chloro-4-hydroxy-phenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

SMILES c1cc(c(cc1N2CCN(CC2)CCCn3c(=O)n4ccccc4n3)Cl)O

Canonical_SMILES Clc1cc(ccc1O)N1CCN(CC1)CCCn1nc2n(c1=O)cccc2

InChI 1/C19H22ClN5O2/c20-16-14-15(5-6-17(16)26)23-12-10-22(11-13-23)7-3-9-25-19(27)24-8-2-1-4-18(24)21-25/h1-2,4-6,8,14,26H,3,7,9-13H2

InChI_3D 1S/C19H22ClN5O2/c20-16-14-15(5-6-17(16)26)23-12-10-22(11-13-23)7-3-9-25-19(27)24-8-2-1-4-18(24)21-25/h1-2,4-6,8,14,26H,3,7,9-13H2

AuxInfo 1/0/N:7,9,17,8,1,2,19,10,18,15,16,13,14,3,4,6,5,11,12,27,20,24,21,22,23,26,25/E:(10,11)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;d9;s8;;;;s13;s14;;s17;s17;d11;s4s13s14;s10s11s12;s12s18s20;s15s16s19;d12;s5;s6;s1;s2;s3;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s26;/rC:10.7972,1.368,0;11.7972,1.3724,0;10.7999,-.3672,0;10.296,.5026,0;12.3012,.5026,0;11.805,-.3716,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;8.7985,-.3649,0;8.7983,1.3699,0;7.7934,-.3649,0;7.7932,1.3699,0;5.2858,.5023,0;4.2858,.5023,0;6.2858,.5024,0;2.6938,-.3126,0;9.296,.5025,0;1.736,1.0058,0;3.2858,.5022,0;7.2858,.5024,0;3.0029,2.2678,0;13.3011,.5071,0;12.3064,-1.2368,0;10.5466,1.8006,0;12.046,1.8061,0;10.5493,-.7998,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;9.2686,-.535,0;8.7121,-.8574,0;8.7119,1.8624,0;9.2685,1.5401,0;7.8812,-.8572,0;7.3242,-.5378,0;7.3241,1.5427,0;7.881,1.8621,0;5.2858,1.0023,0;5.2858,.0023,0;4.2858,.0023,0;4.2858,1.0023,0;6.2858,1.0024,0;6.2858,.0024,0;13.5492,.9412,0;

Duplicates ChEBI192136_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192136_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192136_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192136_p0.sdf

Formula	C₁₉H₂₂ClN₅O₂
MW	387.87
InChIKey	FNUZSRSXQFIOPL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.0702
PSA	66.01
MR	113.142
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.59543
PM7_Total_Energy_ev	-4416.8909
PM7_Electronic_Energy_ev	-35266.66453
PM7_Dipole_Debye	5.98266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.012
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	389.36
PM7_COSMO_Volue_cubic_ang	451.29
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.012
PM7_Energy_Gap_ev	7.284
PM7_Global_Hardness_ev	3.642
PM7_Global_Softness_ev	0.2745744096650192
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-0.9105
PM7_Electrophilicity_ev	2.6217600219659527
OPENEYE_Name	2-[3-[4-(3-chloro-4-hydroxy-phenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES	c1cc(c(cc1N2CCN(CC2)CCCn3c(=O)n4ccccc4n3)Cl)O
Canonical_SMILES	Clc1cc(ccc1O)N1CCN(CC1)CCCn1nc2n(c1=O)cccc2
InChI	1/C19H22ClN5O2/c20-16-14-15(5-6-17(16)26)23-12-10-22(11-13-23)7-3-9-25-19(27)24-8-2-1-4-18(24)21-25/h1-2,4-6,8,14,26H,3,7,9-13H2
InChI_3D	1S/C19H22ClN5O2/c20-16-14-15(5-6-17(16)26)23-12-10-22(11-13-23)7-3-9-25-19(27)24-8-2-1-4-18(24)21-25/h1-2,4-6,8,14,26H,3,7,9-13H2
AuxInfo	1/0/N:7,9,17,8,1,2,19,10,18,15,16,13,14,3,4,6,5,11,12,27,20,24,21,22,23,26,25/E:(10,11)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;d9;s8;;;;s13;s14;;s17;s17;d11;s4s13s14;s10s11s12;s12s18s20;s15s16s19;d12;s5;s6;s1;s2;s3;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s26;/rC:10.7972,1.368,0;11.7972,1.3724,0;10.7999,-.3672,0;10.296,.5026,0;12.3012,.5026,0;11.805,-.3716,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;8.7985,-.3649,0;8.7983,1.3699,0;7.7934,-.3649,0;7.7932,1.3699,0;5.2858,.5023,0;4.2858,.5023,0;6.2858,.5024,0;2.6938,-.3126,0;9.296,.5025,0;1.736,1.0058,0;3.2858,.5022,0;7.2858,.5024,0;3.0029,2.2678,0;13.3011,.5071,0;12.3064,-1.2368,0;10.5466,1.8006,0;12.046,1.8061,0;10.5493,-.7998,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;9.2686,-.535,0;8.7121,-.8574,0;8.7119,1.8624,0;9.2685,1.5401,0;7.8812,-.8572,0;7.3242,-.5378,0;7.3241,1.5427,0;7.881,1.8621,0;5.2858,1.0023,0;5.2858,.0023,0;4.2858,.0023,0;4.2858,1.0023,0;6.2858,1.0024,0;6.2858,.0024,0;13.5492,.9412,0;
Duplicates	ChEBI192136_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192136_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192136_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192136_p0.sdf