CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111770_p7 (12855)

Formula C₂₃H₂₈N₃O₅S

MW 458.55

InChIKey GTKYZRHLYHNELE-RJJLARBFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.4873

PSA 96.81

MR 132.107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.71626

PM7_Total_Energy_ev -5407.79688

PM7_Electronic_Energy_ev -50473.48247

PM7_Dipole_Debye 18.87945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.91

PM7_LUMO_Energy_ev -3.902

PM7_COSMO_Area_square_ang 422.29

PM7_COSMO_Volue_cubic_ang 542.33

PM7_Electron_Affinity_ev 3.902

PM7_Ionization_Energy_ev 11.91

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -7.906

PM7_Electronigativity_ev 7.906

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 7.805299200799201

OPENEYE_Name 4-isopropyl-2-[[3-(4-methylpiperazin-4-ium-1-carbonyl)phenoxy]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

SMILES c1cc(cc(c1)OCN2C(=O)c3c(cccc3S2(=O)=O)C(C)C)C(=O)N4CC[NH+](CC4)C

Canonical_SMILES C[NH+]1CCN(CC1)C(=O)c1cccc(c1)OCN1C(=O)c2c(S1(=O)=O)cccc2C(C)C

InChI 1/C23H27N3O5S/c1-16(2)19-8-5-9-20-21(19)23(28)26(32(20,29)30)15-31-18-7-4-6-17(14-18)22(27)25-12-10-24(3)11-13-25/h4-9,14,16H,10-13,15H2,1-3H3/p+1/fC23H28N3O5S/h24H/q+1

InChI_3D 1S/C23H27N3O5S/c1-16(2)19-8-5-9-20-21(19)23(28)26(32(20,29)30)15-31-18-7-4-6-17(14-18)22(27)25-12-10-24(3)11-13-25/h4-9,14,16H,10-13,15H2,1-3H3/p+1

AuxInfo 1/1/N:19,20,21,1,2,3,5,4,6,17,18,15,16,7,22,23,9,11,10,12,8,14,13,26,25,24,28,27,29,30,31,32/E:(1,2)(10,11)(12,13)(29,30)/F:m/E:m/CRV:32.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s8;s9;;;s15;s16;;;;;s10s19s20;s13s22;s14s15s16;s17s18s21;d13;d14;;;s11s22;s12s24d29d30;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s26;/rC:5.7911,-2.1076,0;0,1.0058,0;6.7912,-2.1047,0;;5.2885,-1.2371,0;.868,1.5137,0;6.791,-.3696,0;1.736,-.0013,0;7.2936,-1.2401,0;.868,-.4979,0;5.7858,-.3637,0;1.736,1.0058,0;2.6938,-.3126,0;9.0436,-1.2425,0;9.0388,-2.9731,0;10.5424,-2.1078,0;9.5402,-3.8443,0;11.0437,-2.979,0;-.1326,-1.4973,0;.8669,-2.4979,0;10.2355,-5.5739,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;9.5424,-2.1092,0;10.5451,-3.8515,0;3.0028,-1.2637,0;9.5448,-.3772,0;2.2871,2.2304,0;3.5598,1.8168,0;5.2858,.5023,0;2.6938,1.3168,0;5.5418,-2.541,0;-.4337,1.2545,0;7.0412,-2.5377,0;-.4327,-.2506,0;4.7885,-1.2386,0;.868,2.0137,0;7.0422,.0627,0;8.6568,-2.6505,0;8.6551,-3.2937,0;11.0123,-1.9371,0;10.4554,-1.6155,0;9.0697,-4.0137,0;9.6244,-4.3371,0;11.4276,-3.2994,0;11.4266,-2.6574,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;1.3669,-2.4982,0;.3669,-2.4976,0;.8666,-2.9979,0;9.7434,-5.4854,0;10.7276,-5.6624,0;10.147,-6.066,0;4.2858,1.0023,0;4.2858,.0023,0;1.3674,-1.4982,0;11.015,-4.0223,0;

Duplicates CHEMBL111770_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111770_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111770_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111770_p7.sdf

Formula	C₂₃H₂₈N₃O₅S
MW	458.55
InChIKey	GTKYZRHLYHNELE-RJJLARBFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.4873
PSA	96.81
MR	132.107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.71626
PM7_Total_Energy_ev	-5407.79688
PM7_Electronic_Energy_ev	-50473.48247
PM7_Dipole_Debye	18.87945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.91
PM7_LUMO_Energy_ev	-3.902
PM7_COSMO_Area_square_ang	422.29
PM7_COSMO_Volue_cubic_ang	542.33
PM7_Electron_Affinity_ev	3.902
PM7_Ionization_Energy_ev	11.91
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-7.906
PM7_Electronigativity_ev	7.906
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	7.805299200799201
OPENEYE_Name	4-isopropyl-2-[[3-(4-methylpiperazin-4-ium-1-carbonyl)phenoxy]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILES	c1cc(cc(c1)OCN2C(=O)c3c(cccc3S2(=O)=O)C(C)C)C(=O)N4CC[NH+](CC4)C
Canonical_SMILES	C[NH+]1CCN(CC1)C(=O)c1cccc(c1)OCN1C(=O)c2c(S1(=O)=O)cccc2C(C)C
InChI	1/C23H27N3O5S/c1-16(2)19-8-5-9-20-21(19)23(28)26(32(20,29)30)15-31-18-7-4-6-17(14-18)22(27)25-12-10-24(3)11-13-25/h4-9,14,16H,10-13,15H2,1-3H3/p+1/fC23H28N3O5S/h24H/q+1
InChI_3D	1S/C23H27N3O5S/c1-16(2)19-8-5-9-20-21(19)23(28)26(32(20,29)30)15-31-18-7-4-6-17(14-18)22(27)25-12-10-24(3)11-13-25/h4-9,14,16H,10-13,15H2,1-3H3/p+1
AuxInfo	1/1/N:19,20,21,1,2,3,5,4,6,17,18,15,16,7,22,23,9,11,10,12,8,14,13,26,25,24,28,27,29,30,31,32/E:(1,2)(10,11)(12,13)(29,30)/F:m/E:m/CRV:32.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s8;s9;;;s15;s16;;;;;s10s19s20;s13s22;s14s15s16;s17s18s21;d13;d14;;;s11s22;s12s24d29d30;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s26;/rC:5.7911,-2.1076,0;0,1.0058,0;6.7912,-2.1047,0;;5.2885,-1.2371,0;.868,1.5137,0;6.791,-.3696,0;1.736,-.0013,0;7.2936,-1.2401,0;.868,-.4979,0;5.7858,-.3637,0;1.736,1.0058,0;2.6938,-.3126,0;9.0436,-1.2425,0;9.0388,-2.9731,0;10.5424,-2.1078,0;9.5402,-3.8443,0;11.0437,-2.979,0;-.1326,-1.4973,0;.8669,-2.4979,0;10.2355,-5.5739,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;9.5424,-2.1092,0;10.5451,-3.8515,0;3.0028,-1.2637,0;9.5448,-.3772,0;2.2871,2.2304,0;3.5598,1.8168,0;5.2858,.5023,0;2.6938,1.3168,0;5.5418,-2.541,0;-.4337,1.2545,0;7.0412,-2.5377,0;-.4327,-.2506,0;4.7885,-1.2386,0;.868,2.0137,0;7.0422,.0627,0;8.6568,-2.6505,0;8.6551,-3.2937,0;11.0123,-1.9371,0;10.4554,-1.6155,0;9.0697,-4.0137,0;9.6244,-4.3371,0;11.4276,-3.2994,0;11.4266,-2.6574,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;1.3669,-2.4982,0;.3669,-2.4976,0;.8666,-2.9979,0;9.7434,-5.4854,0;10.7276,-5.6624,0;10.147,-6.066,0;4.2858,1.0023,0;4.2858,.0023,0;1.3674,-1.4982,0;11.015,-4.0223,0;
Duplicates	CHEMBL111770_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111770_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111770_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111770_p7.sdf