CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198012_p0 (2540915)

Formula C₂₆H₂₈N₄OS

MW 444.59

InChIKey YYOPOVUCRKBUKY-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 4.8531

PSA 76.71

MR 141.242

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.68904

PM7_Total_Energy_ev -4787.12041

PM7_Electronic_Energy_ev -41193.82587

PM7_Dipole_Debye 3.24981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 469.09

PM7_COSMO_Volue_cubic_ang 542.66

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 3.063321600481348

OPENEYE_Name ~{N}-(4-methyl-1,3-benzothiazol-2-yl)-3-[4-(1-naphthylmethyl)piperazin-1-yl]propanamide

SMILES c1ccc2c(c1)cccc2CN3CCN(CC3)CCC(=O)Nc4nc5c(cccc5s4)C

Canonical_SMILES O=C(Nc1nc2c(s1)cccc2C)CCN1CCN(CC1)Cc1cccc2c1cccc2

InChI 1/C26H28N4OS/c1-19-6-4-11-23-25(19)28-26(32-23)27-24(31)12-13-29-14-16-30(17-15-29)18-21-9-5-8-20-7-2-3-10-22(20)21/h2-11H,12-18H2,1H3,(H,27,28,31)/f/h27H

InChI_3D 1S/C26H28N4OS/c1-19-6-4-11-23-25(19)28-26(32-23)27-24(31)12-13-29-14-16-30(17-15-29)18-21-9-5-8-20-7-2-3-10-22(20)21/h2-11H,12-18H2,1H3,(H,27,28,31)

AuxInfo 1/1/N:23,1,2,4,3,9,5,7,8,6,10,25,26,21,22,19,20,24,14,11,13,12,16,18,15,17,30,27,29,28,31,32/E:(14,15)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;s4;d5s7;d6s11;d8s12;s9;d14;d10s15;;;;;s19;s20;s14;s13;s18;s25;s15d17;s19s20s24;s21s22s26;s17s18;d18;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:13.3015,-1.2363,0;12.2959,-1.2337,0;13.3084,2.2385,0;0,1.0058,0;13.8016,-.3697,0;11.7903,-.3645,0;13.8073,1.3662,0;12.3027,2.2398,0;;.868,1.5138,0;13.3061,.5008,0;12.3004,.5021,0;11.7959,1.3688,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;9.2984,.5013,0;9.2983,2.2361,0;8.2933,.5012,0;8.2932,2.236,0;.8671,-2.2478,0;10.7959,1.3688,0;5.7857,1.3685,0;6.7857,1.3685,0;2.6938,-.3125,0;9.7959,1.3687,0;7.7857,1.3686,0;4.2858,.5024,0;4.2857,2.2344,0;2.6938,1.3169,0;13.551,-1.6696,0;12.046,-1.6668,0;13.5596,2.6708,0;-.4337,1.2545,0;14.3016,-.3712,0;11.2903,-.3632,0;14.3072,1.3648,0;12.0537,2.6734,0;-.4327,-.2506,0;.868,2.0138,0;9.7686,.3312,0;9.2121,.0088,0;9.2119,2.7286,0;9.7685,2.4062,0;8.3811,.009,0;7.8241,.3284,0;7.824,2.4088,0;8.3809,2.7283,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;10.796,.8688,0;10.7959,1.8688,0;5.7857,1.8685,0;5.7858,.8685,0;6.7857,1.8685,0;6.7858,.8685,0;4.5358,.0694,0;

Duplicates CHEMBL5198012_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198012_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198012_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198012_p0.sdf

Formula	C₂₆H₂₈N₄OS
MW	444.59
InChIKey	YYOPOVUCRKBUKY-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	4.8531
PSA	76.71
MR	141.242
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.68904
PM7_Total_Energy_ev	-4787.12041
PM7_Electronic_Energy_ev	-41193.82587
PM7_Dipole_Debye	3.24981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	469.09
PM7_COSMO_Volue_cubic_ang	542.66
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	3.063321600481348
OPENEYE_Name	~{N}-(4-methyl-1,3-benzothiazol-2-yl)-3-[4-(1-naphthylmethyl)piperazin-1-yl]propanamide
SMILES	c1ccc2c(c1)cccc2CN3CCN(CC3)CCC(=O)Nc4nc5c(cccc5s4)C
Canonical_SMILES	O=C(Nc1nc2c(s1)cccc2C)CCN1CCN(CC1)Cc1cccc2c1cccc2
InChI	1/C26H28N4OS/c1-19-6-4-11-23-25(19)28-26(32-23)27-24(31)12-13-29-14-16-30(17-15-29)18-21-9-5-8-20-7-2-3-10-22(20)21/h2-11H,12-18H2,1H3,(H,27,28,31)/f/h27H
InChI_3D	1S/C26H28N4OS/c1-19-6-4-11-23-25(19)28-26(32-23)27-24(31)12-13-29-14-16-30(17-15-29)18-21-9-5-8-20-7-2-3-10-22(20)21/h2-11H,12-18H2,1H3,(H,27,28,31)
AuxInfo	1/1/N:23,1,2,4,3,9,5,7,8,6,10,25,26,21,22,19,20,24,14,11,13,12,16,18,15,17,30,27,29,28,31,32/E:(14,15)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;s4;d5s7;d6s11;d8s12;s9;d14;d10s15;;;;;s19;s20;s14;s13;s18;s25;s15d17;s19s20s24;s21s22s26;s17s18;d18;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:13.3015,-1.2363,0;12.2959,-1.2337,0;13.3084,2.2385,0;0,1.0058,0;13.8016,-.3697,0;11.7903,-.3645,0;13.8073,1.3662,0;12.3027,2.2398,0;;.868,1.5138,0;13.3061,.5008,0;12.3004,.5021,0;11.7959,1.3688,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;9.2984,.5013,0;9.2983,2.2361,0;8.2933,.5012,0;8.2932,2.236,0;.8671,-2.2478,0;10.7959,1.3688,0;5.7857,1.3685,0;6.7857,1.3685,0;2.6938,-.3125,0;9.7959,1.3687,0;7.7857,1.3686,0;4.2858,.5024,0;4.2857,2.2344,0;2.6938,1.3169,0;13.551,-1.6696,0;12.046,-1.6668,0;13.5596,2.6708,0;-.4337,1.2545,0;14.3016,-.3712,0;11.2903,-.3632,0;14.3072,1.3648,0;12.0537,2.6734,0;-.4327,-.2506,0;.868,2.0138,0;9.7686,.3312,0;9.2121,.0088,0;9.2119,2.7286,0;9.7685,2.4062,0;8.3811,.009,0;7.8241,.3284,0;7.824,2.4088,0;8.3809,2.7283,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;10.796,.8688,0;10.7959,1.8688,0;5.7857,1.8685,0;5.7858,.8685,0;6.7857,1.8685,0;6.7858,.8685,0;4.5358,.0694,0;
Duplicates	CHEMBL5198012_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198012_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198012_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198012_p0.sdf