CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190996_p0 (2533263)

Formula C₂₄H₃₀ClN₅O

MW 439.99

InChIKey OBWAPGCVMFPQBZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 65

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 4.14

logP 3.7809

PSA 45.78

MR 133.04

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.65975

PM7_Total_Energy_ev -4844.44563

PM7_Electronic_Energy_ev -42024.07206

PM7_Dipole_Debye 4.75343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.308

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 460.31

PM7_COSMO_Volue_cubic_ang 533.01

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 8.308

PM7_Energy_Gap_ev 7.573

PM7_Global_Hardness_ev 3.7865

PM7_Global_Softness_ev 0.264096130991681

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -0.946625

PM7_Electrophilicity_ev 2.6995856661824904

OPENEYE_Name 2-[[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]cyclohexyl]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)C[C@@H]1CC[C@H](CC1)Cn1nc2n(c1=O)cccc2

InChI 1/C24H30ClN5O/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/h1-6,11,16,19-20H,7-10,12-15,17-18H2

InChI_3D 1S/C24H30ClN5O/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/h1-6,11,16,19-20H,7-10,12-15,17-18H2/t19-,20-

AuxInfo 1/0/N:7,9,1,3,2,8,15,16,13,14,10,19,20,17,18,4,24,23,22,21,6,5,11,12,31,25,29,26,27,28,30/E:(7,8)(9,10)(12,13)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;d9;s8;;;;s13;s14;;;s17;s18;s13s14;s15s16;s21;s22;d11;s5s17s18;s10s11s12;s12s23s25;s19s20s24;d12;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;/rC:14.836,.1031,0;13.836,.0957,0;15.3425,-.7652,0;13.8438,-1.6394,0;13.3374,-.7711,0;14.849,-1.6408,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;6.9742,.8481,0;5.8603,-.4822,0;7.7449,.2027,0;6.631,-1.1275,0;11.8424,-1.643,0;11.8372,.0918,0;10.8373,-1.646,0;10.8321,.0888,0;6.0358,.5024,0;7.5772,-.7883,0;4.2858,.5023,0;9.3272,-.7831,0;2.6938,-.3126,0;12.3374,-.7741,0;1.736,1.0058,0;3.2858,.5022,0;10.3272,-.7801,0;3.0029,2.2678,0;15.3528,-2.5046,0;15.0835,.5376,0;13.5841,.5276,0;15.8425,-.7615,0;13.5945,-2.0728,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;6.7229,1.2804,0;7.3566,1.1702,0;5.6103,-.9152,0;5.3906,-.3107,0;7.9936,.6365,0;8.2156,.0341,0;6.8797,-1.5612,0;6.2477,-1.4485,0;12.313,-1.8117,0;11.7575,-2.1357,0;11.7493,.5841,0;12.3068,.2634,0;10.9265,-2.1379,0;10.3686,-1.8202,0;10.3624,.2602,0;10.9184,.5813,0;5.948,.9946,0;7.6635,-1.2808,0;4.2858,.0023,0;4.2858,1.0023,0;9.3257,-.2831,0;9.3287,-1.2831,0;

Duplicates CHEMBL5190996_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190996_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190996_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190996_p0.sdf

Formula	C₂₄H₃₀ClN₅O
MW	439.99
InChIKey	OBWAPGCVMFPQBZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	65
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	4.14
logP	3.7809
PSA	45.78
MR	133.04
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.65975
PM7_Total_Energy_ev	-4844.44563
PM7_Electronic_Energy_ev	-42024.07206
PM7_Dipole_Debye	4.75343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.308
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	460.31
PM7_COSMO_Volue_cubic_ang	533.01
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	8.308
PM7_Energy_Gap_ev	7.573
PM7_Global_Hardness_ev	3.7865
PM7_Global_Softness_ev	0.264096130991681
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-0.946625
PM7_Electrophilicity_ev	2.6995856661824904
OPENEYE_Name	2-[[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]cyclohexyl]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)C[C@@H]1CC[C@H](CC1)Cn1nc2n(c1=O)cccc2
InChI	1/C24H30ClN5O/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/h1-6,11,16,19-20H,7-10,12-15,17-18H2
InChI_3D	1S/C24H30ClN5O/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/h1-6,11,16,19-20H,7-10,12-15,17-18H2/t19-,20-
AuxInfo	1/0/N:7,9,1,3,2,8,15,16,13,14,10,19,20,17,18,4,24,23,22,21,6,5,11,12,31,25,29,26,27,28,30/E:(7,8)(9,10)(12,13)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;d9;s8;;;;s13;s14;;;s17;s18;s13s14;s15s16;s21;s22;d11;s5s17s18;s10s11s12;s12s23s25;s19s20s24;d12;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;/rC:14.836,.1031,0;13.836,.0957,0;15.3425,-.7652,0;13.8438,-1.6394,0;13.3374,-.7711,0;14.849,-1.6408,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;6.9742,.8481,0;5.8603,-.4822,0;7.7449,.2027,0;6.631,-1.1275,0;11.8424,-1.643,0;11.8372,.0918,0;10.8373,-1.646,0;10.8321,.0888,0;6.0358,.5024,0;7.5772,-.7883,0;4.2858,.5023,0;9.3272,-.7831,0;2.6938,-.3126,0;12.3374,-.7741,0;1.736,1.0058,0;3.2858,.5022,0;10.3272,-.7801,0;3.0029,2.2678,0;15.3528,-2.5046,0;15.0835,.5376,0;13.5841,.5276,0;15.8425,-.7615,0;13.5945,-2.0728,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;6.7229,1.2804,0;7.3566,1.1702,0;5.6103,-.9152,0;5.3906,-.3107,0;7.9936,.6365,0;8.2156,.0341,0;6.8797,-1.5612,0;6.2477,-1.4485,0;12.313,-1.8117,0;11.7575,-2.1357,0;11.7493,.5841,0;12.3068,.2634,0;10.9265,-2.1379,0;10.3686,-1.8202,0;10.3624,.2602,0;10.9184,.5813,0;5.948,.9946,0;7.6635,-1.2808,0;4.2858,.0023,0;4.2858,1.0023,0;9.3257,-.2831,0;9.3287,-1.2831,0;
Duplicates	CHEMBL5190996_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190996_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190996_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190996_p0.sdf