CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186688_p7 (2528558)

Formula C₂₄H₂₅ClN₅O

MW 434.95

InChIKey VSLSUZJMQBJPOJ-JQWKRMHRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

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 3.89

logP 3.737

PSA 46.98

MR 131.921

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 234.86111

PM7_Total_Energy_ev -4769.80438

PM7_Electronic_Energy_ev -41101.92084

PM7_Dipole_Debye 10.41258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.763

PM7_LUMO_Energy_ev -3.973

PM7_COSMO_Area_square_ang 449.34

PM7_COSMO_Volue_cubic_ang 517.42

PM7_Electron_Affinity_ev 3.973

PM7_Ionization_Energy_ev 10.763

PM7_Energy_Gap_ev 6.79

PM7_Global_Hardness_ev 3.395

PM7_Global_Softness_ev 0.29455081001472755

PM7_Chemical_Potential_ev -7.368

PM7_Electronigativity_ev 7.368

PM7_Back_Donation_Energy_ev -0.84875

PM7_Electrophilicity_ev 7.99520235640648

OPENEYE_Name 2-[[4-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]phenyl]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)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/p+1/fC24H25ClN5O/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:14.057,-1.7386,0;5.7832,1.3698,0;5.7834,-.3652,0;6.7884,1.3699,0;6.7886,-.3651,0;13.2894,-1.0977,0;13.8821,-2.7285,0;12.1736,-2.4265,0;5.2858,.5023,0;7.2962,.5024,0;12.3485,-1.4366,0;12.9395,-3.0774,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;10.6443,-1.1353,0;11.7619,.1916,0;9.8756,-.4878,0;10.9931,.8391,0;4.2858,.5023,0;8.2962,.5025,0;2.6938,-.3126,0;11.5837,-.7924,0;1.736,1.0058,0;3.2858,.5022,0;10.0462,.5026,0;3.0029,2.2678,0;12.7654,-4.0622,0;14.5267,-1.5671,0;5.5326,1.8025,0;5.5327,-.7978,0;7.0371,1.8037,0;7.0373,-.7988,0;13.3764,-.6054,0;14.2659,-3.0489,0;11.7031,-2.5959,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;10.8943,-1.5683,0;10.261,-1.4563,0;12.0131,.6239,0;12.2311,.0188,0;9.6256,-.9208,0;9.4054,-.3177,0;10.7456,1.2735,0;11.3774,1.159,0;4.2858,.0023,0;4.2858,1.0023,0;8.2962,1.0025,0;8.2962,.0025,0;9.9612,.9953,0;

Duplicates CHEMBL5186688_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186688_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186688_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186688_p7.sdf

Formula	C₂₄H₂₅ClN₅O
MW	434.95
InChIKey	VSLSUZJMQBJPOJ-JQWKRMHRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
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	3.89
logP	3.737
PSA	46.98
MR	131.921
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	234.86111
PM7_Total_Energy_ev	-4769.80438
PM7_Electronic_Energy_ev	-41101.92084
PM7_Dipole_Debye	10.41258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.763
PM7_LUMO_Energy_ev	-3.973
PM7_COSMO_Area_square_ang	449.34
PM7_COSMO_Volue_cubic_ang	517.42
PM7_Electron_Affinity_ev	3.973
PM7_Ionization_Energy_ev	10.763
PM7_Energy_Gap_ev	6.79
PM7_Global_Hardness_ev	3.395
PM7_Global_Softness_ev	0.29455081001472755
PM7_Chemical_Potential_ev	-7.368
PM7_Electronigativity_ev	7.368
PM7_Back_Donation_Energy_ev	-0.84875
PM7_Electrophilicity_ev	7.99520235640648
OPENEYE_Name	2-[[4-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]phenyl]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)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/p+1/fC24H25ClN5O/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:14.057,-1.7386,0;5.7832,1.3698,0;5.7834,-.3652,0;6.7884,1.3699,0;6.7886,-.3651,0;13.2894,-1.0977,0;13.8821,-2.7285,0;12.1736,-2.4265,0;5.2858,.5023,0;7.2962,.5024,0;12.3485,-1.4366,0;12.9395,-3.0774,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;10.6443,-1.1353,0;11.7619,.1916,0;9.8756,-.4878,0;10.9931,.8391,0;4.2858,.5023,0;8.2962,.5025,0;2.6938,-.3126,0;11.5837,-.7924,0;1.736,1.0058,0;3.2858,.5022,0;10.0462,.5026,0;3.0029,2.2678,0;12.7654,-4.0622,0;14.5267,-1.5671,0;5.5326,1.8025,0;5.5327,-.7978,0;7.0371,1.8037,0;7.0373,-.7988,0;13.3764,-.6054,0;14.2659,-3.0489,0;11.7031,-2.5959,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;10.8943,-1.5683,0;10.261,-1.4563,0;12.0131,.6239,0;12.2311,.0188,0;9.6256,-.9208,0;9.4054,-.3177,0;10.7456,1.2735,0;11.3774,1.159,0;4.2858,.0023,0;4.2858,1.0023,0;8.2962,1.0025,0;8.2962,.0025,0;9.9612,.9953,0;
Duplicates	CHEMBL5186688_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186688_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186688_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186688_p7.sdf