CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111626_p0_t1 (12680)

Formula C₂₅H₃₄N₃O₅S

MW 488.62

InChIKey KURHRGSFXFOQGG-GKGCFAOMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 4.7006

PSA 153.25

MR 139.702

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.01551

PM7_Total_Energy_ev -5732.07089

PM7_Electronic_Energy_ev -55170.03262

PM7_Dipole_Debye 9.57182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.438

PM7_LUMO_Energy_ev -4.14

PM7_COSMO_Area_square_ang 463.21

PM7_COSMO_Volue_cubic_ang 615.26

PM7_Electron_Affinity_ev 4.14

PM7_Ionization_Energy_ev 11.438

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -7.789

PM7_Electronigativity_ev 7.789

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 8.313033844889011

OPENEYE_Name 2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[2,2-dimethyl-6-[2-(4-nitrophenyl)ethoxy]hexyl]ammonium

SMILES c1cc(ccc1CCOCCCCC(C)(C)C[NH2+]CCc2ccc(c3c2sc(n3)O)O)N(=O)=O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CC[NH2+]CC(CCCCOCCc1ccc(cc1)N(=O)=O)(C)C

InChI 1/C25H33N3O5S/c1-25(2,13-3-4-15-33-16-12-18-5-8-20(9-6-18)28(31)32)17-26-14-11-19-7-10-21(29)22-23(19)34-24(30)27-22/h5-10,26,29H,3-4,11-17H2,1-2H3,(H,27,30)/p+1/fC25H34N3O5S/h26,30H/q+1

InChI_3D 1S/C25H33N3O5S/c1-25(2,13-3-4-15-33-16-12-18-5-8-20(9-6-18)28(31)32)17-26-14-11-19-7-10-21(29)22-23(19)34-24(30)27-22/h5-10,26,29H,3-4,11-17H2,1-2H3,(H,27,30)/p+1

AuxInfo 1/1/N:14,15,18,19,1,2,3,4,5,6,17,16,20,21,24,23,22,7,8,10,11,9,12,13,25,28,26,27,31,32,29,30,33,34/E:(1,2)(5,6)(8,9)(31,32)/F:m/E:m/CRV:28.5/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;;;;s7;s8;;s18;s18;s17;;s16;s19;s14s15s20s22;s9d13;s10;s21s22;d27;d27;s11;s13;s23s24;s12s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s28;s31;s32;/rC:2.0005,13.0113,0;3.7355,13.0113,0;0,1.0058,0;2.0005,14.0165,0;3.7355,14.0165,0;;2.868,12.5138,0;.868,1.5138,0;1.736,-.0012,0;2.868,14.5242,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;3.868,4.5138,0;2.868,3.5138,0;2.868,11.5138,0;.868,2.5138,0;2.868,6.5138,0;2.868,7.5138,0;2.868,5.5138,0;.868,3.5138,0;1.868,4.5138,0;2.868,10.5138,0;2.868,8.5138,0;2.868,4.5138,0;2.6938,-.3125,0;2.868,15.5242,0;.868,4.5138,0;2.002,16.0242,0;3.734,16.0242,0;.8675,-1.4978,0;4.2858,.5024,0;2.868,9.5138,0;2.6938,1.3169,0;1.5679,12.7607,0;4.1681,12.7607,0;-.4337,1.2545,0;1.5668,14.2652,0;4.1692,14.2652,0;-.4327,-.2506,0;3.868,5.0138,0;3.868,4.0138,0;4.368,4.5138,0;3.368,3.5138,0;2.368,3.5138,0;2.868,3.0138,0;3.368,11.5138,0;2.368,11.5138,0;1.368,2.5138,0;.368,2.5138,0;3.368,6.5138,0;2.368,6.5138,0;2.368,7.5138,0;3.368,7.5138,0;3.368,5.5138,0;2.368,5.5138,0;.368,3.5138,0;1.368,3.5138,0;1.868,4.0138,0;1.868,5.0138,0;3.368,10.5138,0;2.368,10.5138,0;2.368,8.5138,0;3.368,8.5138,0;.868,5.0138,0;.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL111626_p0_t1;CHEMBL111626_p7_t0;CHEMBL111626_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111626_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111626_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111626_p0_t1.sdf

Formula	C₂₅H₃₄N₃O₅S
MW	488.62
InChIKey	KURHRGSFXFOQGG-GKGCFAOMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	4.7006
PSA	153.25
MR	139.702
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.01551
PM7_Total_Energy_ev	-5732.07089
PM7_Electronic_Energy_ev	-55170.03262
PM7_Dipole_Debye	9.57182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.438
PM7_LUMO_Energy_ev	-4.14
PM7_COSMO_Area_square_ang	463.21
PM7_COSMO_Volue_cubic_ang	615.26
PM7_Electron_Affinity_ev	4.14
PM7_Ionization_Energy_ev	11.438
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-7.789
PM7_Electronigativity_ev	7.789
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	8.313033844889011
OPENEYE_Name	2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[2,2-dimethyl-6-[2-(4-nitrophenyl)ethoxy]hexyl]ammonium
SMILES	c1cc(ccc1CCOCCCCC(C)(C)C[NH2+]CCc2ccc(c3c2sc(n3)O)O)N(=O)=O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CC[NH2+]CC(CCCCOCCc1ccc(cc1)N(=O)=O)(C)C
InChI	1/C25H33N3O5S/c1-25(2,13-3-4-15-33-16-12-18-5-8-20(9-6-18)28(31)32)17-26-14-11-19-7-10-21(29)22-23(19)34-24(30)27-22/h5-10,26,29H,3-4,11-17H2,1-2H3,(H,27,30)/p+1/fC25H34N3O5S/h26,30H/q+1
InChI_3D	1S/C25H33N3O5S/c1-25(2,13-3-4-15-33-16-12-18-5-8-20(9-6-18)28(31)32)17-26-14-11-19-7-10-21(29)22-23(19)34-24(30)27-22/h5-10,26,29H,3-4,11-17H2,1-2H3,(H,27,30)/p+1
AuxInfo	1/1/N:14,15,18,19,1,2,3,4,5,6,17,16,20,21,24,23,22,7,8,10,11,9,12,13,25,28,26,27,31,32,29,30,33,34/E:(1,2)(5,6)(8,9)(31,32)/F:m/E:m/CRV:28.5/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;;;;s7;s8;;s18;s18;s17;;s16;s19;s14s15s20s22;s9d13;s10;s21s22;d27;d27;s11;s13;s23s24;s12s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s28;s31;s32;/rC:2.0005,13.0113,0;3.7355,13.0113,0;0,1.0058,0;2.0005,14.0165,0;3.7355,14.0165,0;;2.868,12.5138,0;.868,1.5138,0;1.736,-.0012,0;2.868,14.5242,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;3.868,4.5138,0;2.868,3.5138,0;2.868,11.5138,0;.868,2.5138,0;2.868,6.5138,0;2.868,7.5138,0;2.868,5.5138,0;.868,3.5138,0;1.868,4.5138,0;2.868,10.5138,0;2.868,8.5138,0;2.868,4.5138,0;2.6938,-.3125,0;2.868,15.5242,0;.868,4.5138,0;2.002,16.0242,0;3.734,16.0242,0;.8675,-1.4978,0;4.2858,.5024,0;2.868,9.5138,0;2.6938,1.3169,0;1.5679,12.7607,0;4.1681,12.7607,0;-.4337,1.2545,0;1.5668,14.2652,0;4.1692,14.2652,0;-.4327,-.2506,0;3.868,5.0138,0;3.868,4.0138,0;4.368,4.5138,0;3.368,3.5138,0;2.368,3.5138,0;2.868,3.0138,0;3.368,11.5138,0;2.368,11.5138,0;1.368,2.5138,0;.368,2.5138,0;3.368,6.5138,0;2.368,6.5138,0;2.368,7.5138,0;3.368,7.5138,0;3.368,5.5138,0;2.368,5.5138,0;.368,3.5138,0;1.368,3.5138,0;1.868,4.0138,0;1.868,5.0138,0;3.368,10.5138,0;2.368,10.5138,0;2.368,8.5138,0;3.368,8.5138,0;.868,5.0138,0;.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL111626_p0_t1;CHEMBL111626_p7_t0;CHEMBL111626_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111626_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111626_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111626_p0_t1.sdf