CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190996_p7 (2533264)

Formula C₂₄H₃₁ClN₅O

MW 440.99

InChIKey OBWAPGCVMFPQBZ-XIGOKUFLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 3.9951

PSA 46.98

MR 134.003

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.61552

PM7_Total_Energy_ev -4851.69242

PM7_Electronic_Energy_ev -42550.19208

PM7_Dipole_Debye 6.21446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.425

PM7_LUMO_Energy_ev -3.794

PM7_COSMO_Area_square_ang 461.32

PM7_COSMO_Volue_cubic_ang 536.31

PM7_Electron_Affinity_ev 3.794

PM7_Ionization_Energy_ev 10.425

PM7_Energy_Gap_ev 6.631

PM7_Global_Hardness_ev 3.3155

PM7_Global_Softness_ev 0.30161363293620874

PM7_Chemical_Potential_ev -7.1095

PM7_Electronigativity_ev 7.1095

PM7_Back_Donation_Energy_ev -0.828875

PM7_Electrophilicity_ev 7.622529068013875

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

SMILES c1cc(cc(c1)Cl)N2CC[NH+](CC2)CC3CCC(CC3)Cn4c(=O)n5ccccc5n4

Canonical_SMILES Clc1cccc(c1)N1CC[NH+](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/p+1/fC24H31ClN5O/h27H/q+1

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/p+1/t19-,20-

AuxInfo 1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:15.0946,-3.0073,0;14.325,-2.3686,0;14.9225,-3.9976,0;13.2131,-3.7007,0;13.3852,-2.7103,0;13.9809,-4.3494,0;;.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;11.6801,-2.414,0;12.7938,-1.0838,0;10.9094,-1.7687,0;12.0231,-.4386,0;6.0358,.5024,0;7.5772,-.7883,0;4.2858,.5023,0;9.3272,-.7831,0;2.6938,-.3126,0;12.6184,-2.0683,0;1.736,1.0058,0;3.2858,.5022,0;11.0772,-.7778,0;3.0029,2.2678,0;13.8097,-5.3346,0;15.5637,-2.8344,0;14.4106,-1.876,0;15.3073,-4.3169,0;12.7432,-3.8715,0;-.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;11.9313,-2.8462,0;11.2977,-2.7361,0;13.0437,-.6508,0;13.2635,-1.2552,0;10.6607,-2.2025,0;10.4388,-1.6,0;11.7743,-.0049,0;12.4064,-.1175,0;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;10.9908,-.2854,0;

Duplicates CHEMBL5190996_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190996_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190996_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190996_p7.sdf

Formula	C₂₄H₃₁ClN₅O
MW	440.99
InChIKey	OBWAPGCVMFPQBZ-XIGOKUFLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	3.9951
PSA	46.98
MR	134.003
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.61552
PM7_Total_Energy_ev	-4851.69242
PM7_Electronic_Energy_ev	-42550.19208
PM7_Dipole_Debye	6.21446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.425
PM7_LUMO_Energy_ev	-3.794
PM7_COSMO_Area_square_ang	461.32
PM7_COSMO_Volue_cubic_ang	536.31
PM7_Electron_Affinity_ev	3.794
PM7_Ionization_Energy_ev	10.425
PM7_Energy_Gap_ev	6.631
PM7_Global_Hardness_ev	3.3155
PM7_Global_Softness_ev	0.30161363293620874
PM7_Chemical_Potential_ev	-7.1095
PM7_Electronigativity_ev	7.1095
PM7_Back_Donation_Energy_ev	-0.828875
PM7_Electrophilicity_ev	7.622529068013875
OPENEYE_Name	2-[[4-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]cyclohexyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES	c1cc(cc(c1)Cl)N2CC[NH+](CC2)CC3CCC(CC3)Cn4c(=O)n5ccccc5n4
Canonical_SMILES	Clc1cccc(c1)N1CC[NH+](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/p+1/fC24H31ClN5O/h27H/q+1
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/p+1/t19-,20-
AuxInfo	1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:15.0946,-3.0073,0;14.325,-2.3686,0;14.9225,-3.9976,0;13.2131,-3.7007,0;13.3852,-2.7103,0;13.9809,-4.3494,0;;.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;11.6801,-2.414,0;12.7938,-1.0838,0;10.9094,-1.7687,0;12.0231,-.4386,0;6.0358,.5024,0;7.5772,-.7883,0;4.2858,.5023,0;9.3272,-.7831,0;2.6938,-.3126,0;12.6184,-2.0683,0;1.736,1.0058,0;3.2858,.5022,0;11.0772,-.7778,0;3.0029,2.2678,0;13.8097,-5.3346,0;15.5637,-2.8344,0;14.4106,-1.876,0;15.3073,-4.3169,0;12.7432,-3.8715,0;-.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;11.9313,-2.8462,0;11.2977,-2.7361,0;13.0437,-.6508,0;13.2635,-1.2552,0;10.6607,-2.2025,0;10.4388,-1.6,0;11.7743,-.0049,0;12.4064,-.1175,0;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;10.9908,-.2854,0;
Duplicates	CHEMBL5190996_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190996_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190996_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190996_p7.sdf