CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04020_p0 (4318)

Formula C₂₄H₂₉ClN₆OS

MW 485.05

InChIKey AIBKIFHSQQYXLG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 4.4865

PSA 111.5

MR 142.64

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.05165

PM7_Total_Energy_ev -5194.97828

PM7_Electronic_Energy_ev -47388.20491

PM7_Dipole_Debye 2.3979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 477.51

PM7_COSMO_Volue_cubic_ang 588.69

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -4.4965

PM7_Electronigativity_ev 4.4965

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 2.425154402063092

OPENEYE_Name 4-[2-[[4-[3-(4-chlorophenyl)propylsulfanyl]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol

SMILES c1cc(ccc1CCNc2nc(nc(n2)SCCCc3ccc(cc3)Cl)N4CCNCC4)O

Canonical_SMILES Oc1ccc(cc1)CCNc1nc(SCCCc2ccc(cc2)Cl)nc(n1)N1CCNCC1

InChI 1/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)/f/h27H

InChI_3D 1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)

AuxInfo 1/1/N:22,20,3,4,1,2,7,8,5,6,21,23,16,17,18,19,24,10,9,12,11,14,13,15,33,28,30,25,27,26,29,31,32/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;s16;s17;s10;s9;s20;s21;s22;d13s14;s13d15;d14s15;s16s17;s13s18s19;s14s23;s11;s15s24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s30;s31;/rC:4.3302,-3.5002,0;3.4627,-5.0027,0;1.7483,4.9975,0;3.4833,4.9924,0;5.2007,-4.0028,0;4.3332,-5.5053,0;1.7512,6.0027,0;3.4862,5.9976,0;3.4656,-4.0027,0;2.6143,4.4974,0;5.2066,-5.0079,0;2.6202,6.5078,0;;.8675,-1.5027,0;1.735,0,0;-1.7482,2.0023,0;-2.6112,.4974,0;-.8763,1.5024,0;-1.7392,-.0026,0;2.6113,3.4974,0;2.5996,-3.5027,0;2.6084,2.4974,0;1.7335,-3.0027,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-2.6113,1.4974,0;-.8675,.4974,0;.8675,-2.5027,0;6.0727,-5.5079,0;2.6025,.4974,0;2.6232,7.5078,0;4.3294,-3.0002,0;3.0293,-5.2521,0;1.3149,4.7481,0;3.9152,4.7405,0;5.633,-3.7515,0;4.3317,-6.0053,0;1.3182,6.2527,0;3.9207,6.245,0;-2.0714,2.3838,0;-1.4283,2.3866,0;-2.7812,.0272,0;-3.1037,.5837,0;-.7076,1.973,0;-.3833,1.4189,0;-1.4182,-.3859,0;-2.0602,-.3859,0;3.1113,3.496,0;2.1114,3.4989,0;2.3496,-3.9357,0;2.8496,-3.0697,0;3.1084,2.496,0;2.1084,2.4989,0;1.4835,-3.4357,0;1.9835,-2.5697,0;3.1054,1.496,0;2.1054,1.4989,0;-3.0451,1.7461,0;.4345,-2.7527,0;6.5057,-5.2579,0;

Duplicates DB04020_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04020_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04020_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04020_p0.sdf

Formula	C₂₄H₂₉ClN₆OS
MW	485.05
InChIKey	AIBKIFHSQQYXLG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	4.4865
PSA	111.5
MR	142.64
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.05165
PM7_Total_Energy_ev	-5194.97828
PM7_Electronic_Energy_ev	-47388.20491
PM7_Dipole_Debye	2.3979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	477.51
PM7_COSMO_Volue_cubic_ang	588.69
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-4.4965
PM7_Electronigativity_ev	4.4965
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	2.425154402063092
OPENEYE_Name	4-[2-[[4-[3-(4-chlorophenyl)propylsulfanyl]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILES	c1cc(ccc1CCNc2nc(nc(n2)SCCCc3ccc(cc3)Cl)N4CCNCC4)O
Canonical_SMILES	Oc1ccc(cc1)CCNc1nc(SCCCc2ccc(cc2)Cl)nc(n1)N1CCNCC1
InChI	1/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)/f/h27H
InChI_3D	1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)
AuxInfo	1/1/N:22,20,3,4,1,2,7,8,5,6,21,23,16,17,18,19,24,10,9,12,11,14,13,15,33,28,30,25,27,26,29,31,32/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;s16;s17;s10;s9;s20;s21;s22;d13s14;s13d15;d14s15;s16s17;s13s18s19;s14s23;s11;s15s24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s30;s31;/rC:4.3302,-3.5002,0;3.4627,-5.0027,0;1.7483,4.9975,0;3.4833,4.9924,0;5.2007,-4.0028,0;4.3332,-5.5053,0;1.7512,6.0027,0;3.4862,5.9976,0;3.4656,-4.0027,0;2.6143,4.4974,0;5.2066,-5.0079,0;2.6202,6.5078,0;;.8675,-1.5027,0;1.735,0,0;-1.7482,2.0023,0;-2.6112,.4974,0;-.8763,1.5024,0;-1.7392,-.0026,0;2.6113,3.4974,0;2.5996,-3.5027,0;2.6084,2.4974,0;1.7335,-3.0027,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-2.6113,1.4974,0;-.8675,.4974,0;.8675,-2.5027,0;6.0727,-5.5079,0;2.6025,.4974,0;2.6232,7.5078,0;4.3294,-3.0002,0;3.0293,-5.2521,0;1.3149,4.7481,0;3.9152,4.7405,0;5.633,-3.7515,0;4.3317,-6.0053,0;1.3182,6.2527,0;3.9207,6.245,0;-2.0714,2.3838,0;-1.4283,2.3866,0;-2.7812,.0272,0;-3.1037,.5837,0;-.7076,1.973,0;-.3833,1.4189,0;-1.4182,-.3859,0;-2.0602,-.3859,0;3.1113,3.496,0;2.1114,3.4989,0;2.3496,-3.9357,0;2.8496,-3.0697,0;3.1084,2.496,0;2.1084,2.4989,0;1.4835,-3.4357,0;1.9835,-2.5697,0;3.1054,1.496,0;2.1054,1.4989,0;-3.0451,1.7461,0;.4345,-2.7527,0;6.5057,-5.2579,0;
Duplicates	DB04020_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04020_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04020_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04020_p0.sdf