CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00656_p0 (716)

Formula C₁₉H₂₂ClN₅O

MW 371.87

InChIKey PHLBKPHSAVXXEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.3646

PSA 45.78

MR 111.119

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.05628

PM7_Total_Energy_ev -4121.68297

PM7_Electronic_Energy_ev -33051.98344

PM7_Dipole_Debye 5.26734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.228

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 380.7

PM7_COSMO_Volue_cubic_ang 440.19

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 8.228

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 2.6650955187108805

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

SMILES c1cc(cc(c1)Cl)N2CCN(CC2)CCCn3c(=O)n4ccccc4n3

Canonical_SMILES Clc1cccc(c1)N1CCN(CC1)CCCn1nc2n(c1=O)cccc2

InChI 1/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2

InChI_3D 1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2

AuxInfo 1/0/N:7,9,1,17,3,2,8,19,10,18,15,16,13,14,4,6,5,11,12,26,20,24,21,22,23,25/E:(11,12)(13,14)/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;d9;s8;;;;s13;s14;;s17;s17;d11;s5s13s14;s10s11s12;s12s18s20;s15s16s19;d12;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:11.7972,1.3724,0;10.7972,1.368,0;12.3012,.5026,0;10.7999,-.3672,0;10.296,.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;12.3064,-1.2368,0;12.046,1.8061,0;10.5466,1.8006,0;12.8012,.5048,0;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;

Duplicates DB00656_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00656_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00656_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00656_p0.sdf

Formula	C₁₉H₂₂ClN₅O
MW	371.87
InChIKey	PHLBKPHSAVXXEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.3646
PSA	45.78
MR	111.119
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.05628
PM7_Total_Energy_ev	-4121.68297
PM7_Electronic_Energy_ev	-33051.98344
PM7_Dipole_Debye	5.26734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.228
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	380.7
PM7_COSMO_Volue_cubic_ang	440.19
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	8.228
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	2.6650955187108805
OPENEYE_Name	2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES	c1cc(cc(c1)Cl)N2CCN(CC2)CCCn3c(=O)n4ccccc4n3
Canonical_SMILES	Clc1cccc(c1)N1CCN(CC1)CCCn1nc2n(c1=O)cccc2
InChI	1/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2
InChI_3D	1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2
AuxInfo	1/0/N:7,9,1,17,3,2,8,19,10,18,15,16,13,14,4,6,5,11,12,26,20,24,21,22,23,25/E:(11,12)(13,14)/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;d9;s8;;;;s13;s14;;s17;s17;d11;s5s13s14;s10s11s12;s12s18s20;s15s16s19;d12;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:11.7972,1.3724,0;10.7972,1.368,0;12.3012,.5026,0;10.7999,-.3672,0;10.296,.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;12.3064,-1.2368,0;12.046,1.8061,0;10.5466,1.8006,0;12.8012,.5048,0;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;
Duplicates	DB00656_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00656_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00656_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00656_p0.sdf