CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198012_p7 (2540916)

Formula C₂₆H₂₉N₄OS

MW 445.6

InChIKey YYOPOVUCRKBUKY-DBMVFJBFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 5.0673

PSA 77.91

MR 142.204

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.25664

PM7_Total_Energy_ev -4794.38134

PM7_Electronic_Energy_ev -41777.91577

PM7_Dipole_Debye 8.0198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.709

PM7_LUMO_Energy_ev -3.736

PM7_COSMO_Area_square_ang 470.3

PM7_COSMO_Volue_cubic_ang 547.05

PM7_Electron_Affinity_ev 3.736

PM7_Ionization_Energy_ev 10.709

PM7_Energy_Gap_ev 6.973

PM7_Global_Hardness_ev 3.4865

PM7_Global_Softness_ev 0.286820593718629

PM7_Chemical_Potential_ev -7.2225

PM7_Electronigativity_ev 7.2225

PM7_Back_Donation_Energy_ev -0.871625

PM7_Electrophilicity_ev 7.480927326832067

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

SMILES c1ccc2c(c1)cccc2CN3CC[NH+](CC3)CCC(=O)Nc4nc5c(cccc5s4)C

Canonical_SMILES O=C(Nc1nc2c(s1)cccc2C)CC[NH+]1CCN(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)/p+1/fC26H29N4OS/h27,29H/q+1

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)/p+1

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:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:11.076,-4.1772,0;10.3085,-3.5273,0;13.32,-1.5241,0;0,1.0058,0;12.0168,-3.8366,0;10.4819,-2.5368,0;13.1395,-2.5126,0;12.5516,-.8752,0;;.868,1.5138,0;12.1986,-2.8516,0;11.4303,-2.2027,0;11.6029,-1.2148,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;9.1339,-.2692,0;10.2514,1.0576,0;8.3651,.3783,0;9.4827,1.7051,0;.8671,-2.2478,0;10.8381,-.5706,0;5.7857,1.3685,0;6.7857,1.3685,0;2.6938,-.3125,0;10.0732,.0736,0;8.5357,1.3686,0;4.2858,.5024,0;4.2857,2.2344,0;2.6938,1.3169,0;10.9877,-4.6694,0;9.8384,-3.6975,0;13.7906,-1.3553,0;-.4337,1.2545,0;12.3982,-4.1599,0;10.1004,-2.2137,0;13.521,-2.8358,0;12.6406,-.3832,0;-.4327,-.2506,0;.868,2.0138,0;9.3838,-.7023,0;8.7505,-.5903,0;10.5027,1.4899,0;10.7207,.8849,0;8.1151,-.0548,0;7.8949,.5483,0;9.2352,2.1395,0;9.8669,2.0251,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;10.516,-.953,0;11.1602,-.1882,0;5.7857,1.8685,0;5.7858,.8685,0;6.7857,1.8685,0;6.7858,.8685,0;4.5358,.0694,0;8.4508,1.8614,0;

Duplicates CHEMBL5198012_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198012_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198012_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198012_p7.sdf

Formula	C₂₆H₂₉N₄OS
MW	445.6
InChIKey	YYOPOVUCRKBUKY-DBMVFJBFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	5.0673
PSA	77.91
MR	142.204
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.25664
PM7_Total_Energy_ev	-4794.38134
PM7_Electronic_Energy_ev	-41777.91577
PM7_Dipole_Debye	8.0198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.709
PM7_LUMO_Energy_ev	-3.736
PM7_COSMO_Area_square_ang	470.3
PM7_COSMO_Volue_cubic_ang	547.05
PM7_Electron_Affinity_ev	3.736
PM7_Ionization_Energy_ev	10.709
PM7_Energy_Gap_ev	6.973
PM7_Global_Hardness_ev	3.4865
PM7_Global_Softness_ev	0.286820593718629
PM7_Chemical_Potential_ev	-7.2225
PM7_Electronigativity_ev	7.2225
PM7_Back_Donation_Energy_ev	-0.871625
PM7_Electrophilicity_ev	7.480927326832067
OPENEYE_Name	~{N}-(4-methyl-1,3-benzothiazol-2-yl)-3-[4-(1-naphthylmethyl)piperazin-1-ium-1-yl]propanamide
SMILES	c1ccc2c(c1)cccc2CN3CC[NH+](CC3)CCC(=O)Nc4nc5c(cccc5s4)C
Canonical_SMILES	O=C(Nc1nc2c(s1)cccc2C)CC[NH+]1CCN(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)/p+1/fC26H29N4OS/h27,29H/q+1
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)/p+1
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:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:11.076,-4.1772,0;10.3085,-3.5273,0;13.32,-1.5241,0;0,1.0058,0;12.0168,-3.8366,0;10.4819,-2.5368,0;13.1395,-2.5126,0;12.5516,-.8752,0;;.868,1.5138,0;12.1986,-2.8516,0;11.4303,-2.2027,0;11.6029,-1.2148,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;9.1339,-.2692,0;10.2514,1.0576,0;8.3651,.3783,0;9.4827,1.7051,0;.8671,-2.2478,0;10.8381,-.5706,0;5.7857,1.3685,0;6.7857,1.3685,0;2.6938,-.3125,0;10.0732,.0736,0;8.5357,1.3686,0;4.2858,.5024,0;4.2857,2.2344,0;2.6938,1.3169,0;10.9877,-4.6694,0;9.8384,-3.6975,0;13.7906,-1.3553,0;-.4337,1.2545,0;12.3982,-4.1599,0;10.1004,-2.2137,0;13.521,-2.8358,0;12.6406,-.3832,0;-.4327,-.2506,0;.868,2.0138,0;9.3838,-.7023,0;8.7505,-.5903,0;10.5027,1.4899,0;10.7207,.8849,0;8.1151,-.0548,0;7.8949,.5483,0;9.2352,2.1395,0;9.8669,2.0251,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;10.516,-.953,0;11.1602,-.1882,0;5.7857,1.8685,0;5.7858,.8685,0;6.7857,1.8685,0;6.7858,.8685,0;4.5358,.0694,0;8.4508,1.8614,0;
Duplicates	CHEMBL5198012_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198012_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198012_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198012_p7.sdf