CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186688_p0 (2528557)

Formula C₂₄H₂₄ClN₅O

MW 433.94

InChIKey VSLSUZJMQBJPOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

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 3.89

logP 3.5228

PSA 45.78

MR 130.958

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.14467

PM7_Total_Energy_ev -4762.50635

PM7_Electronic_Energy_ev -40459.25488

PM7_Dipole_Debye 2.15918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.3

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 448.19

PM7_COSMO_Volue_cubic_ang 512.81

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 8.3

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 2.6843396556273915

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

SMILES c1cc(cc(c1)Cl)N2CCN(CC2)Cc3ccc(cc3)Cn4c(=O)n5ccccc5n4

Canonical_SMILES Clc1cccc(c1)N1CCN(CC1)Cc1ccc(cc1)Cn1nc2n(c1=O)cccc2

InChI 1/C24H24ClN5O/c25-21-4-3-5-22(16-21)28-14-12-27(13-15-28)17-19-7-9-20(10-8-19)18-30-24(31)29-11-2-1-6-23(29)26-30/h1-11,16H,12-15,17-18H2

InChI_3D 1S/C24H24ClN5O/c25-21-4-3-5-22(16-21)28-14-12-27(13-15-28)17-19-7-9-20(10-8-19)18-30-24(31)29-11-2-1-6-23(29)26-30/h1-11,16H,12-15,17-18H2

AuxInfo 1/0/N:13,15,1,7,6,14,4,5,2,3,16,21,22,19,20,8,24,23,10,9,12,11,17,18,31,25,29,26,27,28,30/E:(7,8)(9,10)(12,13)(14,15)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;d13;s13;d15;s14;;;;s19;s20;s9;s10;d17;s11s19s20;s16s17s18;s18s23s25;s21s22s24;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:13.8076,1.3725,0;5.7832,1.3698,0;5.7834,-.3652,0;6.7884,1.3699,0;6.7886,-.3651,0;12.8076,1.3681,0;14.3116,.5027,0;12.8103,-.367,0;5.2858,.5023,0;7.2962,.5024,0;12.3064,.5027,0;13.8154,-.3715,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;10.8089,-.3648,0;10.8087,1.37,0;9.8038,-.3648,0;9.8036,1.37,0;4.2858,.5023,0;8.2962,.5025,0;2.6938,-.3126,0;11.3064,.5027,0;1.736,1.0058,0;3.2858,.5022,0;9.2962,.5025,0;3.0029,2.2678,0;14.3168,-1.2367,0;14.0564,1.8062,0;5.5326,1.8025,0;5.5327,-.7978,0;7.0371,1.8037,0;7.0373,-.7988,0;12.557,1.8007,0;14.8116,.505,0;12.5597,-.7997,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;11.279,-.5349,0;10.7225,-.8573,0;10.7223,1.8625,0;11.2789,1.5402,0;9.8916,-.8571,0;9.3346,-.5377,0;9.3345,1.5428,0;9.8914,1.8622,0;4.2858,.0023,0;4.2858,1.0023,0;8.2962,1.0025,0;8.2962,.0025,0;

Duplicates CHEMBL5186688_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186688_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186688_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186688_p0.sdf

Formula	C₂₄H₂₄ClN₅O
MW	433.94
InChIKey	VSLSUZJMQBJPOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
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	3.89
logP	3.5228
PSA	45.78
MR	130.958
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.14467
PM7_Total_Energy_ev	-4762.50635
PM7_Electronic_Energy_ev	-40459.25488
PM7_Dipole_Debye	2.15918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.3
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	448.19
PM7_COSMO_Volue_cubic_ang	512.81
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	8.3
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	2.6843396556273915
OPENEYE_Name	2-[[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES	c1cc(cc(c1)Cl)N2CCN(CC2)Cc3ccc(cc3)Cn4c(=O)n5ccccc5n4
Canonical_SMILES	Clc1cccc(c1)N1CCN(CC1)Cc1ccc(cc1)Cn1nc2n(c1=O)cccc2
InChI	1/C24H24ClN5O/c25-21-4-3-5-22(16-21)28-14-12-27(13-15-28)17-19-7-9-20(10-8-19)18-30-24(31)29-11-2-1-6-23(29)26-30/h1-11,16H,12-15,17-18H2
InChI_3D	1S/C24H24ClN5O/c25-21-4-3-5-22(16-21)28-14-12-27(13-15-28)17-19-7-9-20(10-8-19)18-30-24(31)29-11-2-1-6-23(29)26-30/h1-11,16H,12-15,17-18H2
AuxInfo	1/0/N:13,15,1,7,6,14,4,5,2,3,16,21,22,19,20,8,24,23,10,9,12,11,17,18,31,25,29,26,27,28,30/E:(7,8)(9,10)(12,13)(14,15)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;d13;s13;d15;s14;;;;s19;s20;s9;s10;d17;s11s19s20;s16s17s18;s18s23s25;s21s22s24;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:13.8076,1.3725,0;5.7832,1.3698,0;5.7834,-.3652,0;6.7884,1.3699,0;6.7886,-.3651,0;12.8076,1.3681,0;14.3116,.5027,0;12.8103,-.367,0;5.2858,.5023,0;7.2962,.5024,0;12.3064,.5027,0;13.8154,-.3715,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;10.8089,-.3648,0;10.8087,1.37,0;9.8038,-.3648,0;9.8036,1.37,0;4.2858,.5023,0;8.2962,.5025,0;2.6938,-.3126,0;11.3064,.5027,0;1.736,1.0058,0;3.2858,.5022,0;9.2962,.5025,0;3.0029,2.2678,0;14.3168,-1.2367,0;14.0564,1.8062,0;5.5326,1.8025,0;5.5327,-.7978,0;7.0371,1.8037,0;7.0373,-.7988,0;12.557,1.8007,0;14.8116,.505,0;12.5597,-.7997,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;11.279,-.5349,0;10.7225,-.8573,0;10.7223,1.8625,0;11.2789,1.5402,0;9.8916,-.8571,0;9.3346,-.5377,0;9.3345,1.5428,0;9.8914,1.8622,0;4.2858,.0023,0;4.2858,1.0023,0;8.2962,1.0025,0;8.2962,.0025,0;
Duplicates	CHEMBL5186688_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186688_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186688_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186688_p0.sdf