CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100075_m2 (77)

Formula C₂₈H₃₂N₃O₅S₂

MW 554.7

InChIKey GLNSILZLFCRAHR-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.62

logP 6.5483

PSA 149.08

MR 150.52

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.21375

PM7_Total_Energy_ev -6252.63974

PM7_Electronic_Energy_ev -65888.86897

PM7_Dipole_Debye 13.54073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.222

PM7_LUMO_Energy_ev -4.599

PM7_COSMO_Area_square_ang 464.18

PM7_COSMO_Volue_cubic_ang 666.67

PM7_Electron_Affinity_ev 4.599

PM7_Ionization_Energy_ev 11.222

PM7_Energy_Gap_ev 6.623

PM7_Global_Hardness_ev 3.3115

PM7_Global_Softness_ev 0.3019779556092405

PM7_Chemical_Potential_ev -7.9105

PM7_Electronigativity_ev 7.9105

PM7_Back_Donation_Energy_ev -0.827875

PM7_Electrophilicity_ev 9.44828782273894

OPENEYE_Name 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diisopropyl-4-phenyl-pyridin-1-ium-1-yl)acetate

SMILES c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)OCCOc3ccc4c(c3)sc(n4)S(=O)(=O)N)C(C)C

Canonical_SMILES O=C(C[n+]1c(cc(cc1C(C)C)c1ccccc1)C(C)C)OCCOc1ccc2c(c1)sc(n2)S(=O)(=O)N

InChI 1/C28H32N3O5S2/c1-18(2)24-14-21(20-8-6-5-7-9-20)15-25(19(3)4)31(24)17-27(32)36-13-12-35-22-10-11-23-26(16-22)37-28(30-23)38(29,33)34/h5-11,14-16,18-19H,12-13,17H2,1-4H3,(H2,29,33,34)/q+1/f/h29H2

InChI_3D 1S/C28H32N3O5S2/c1-18(2)24-14-21(20-8-6-5-7-9-20)15-25(19(3)4)31(24)17-27(32)36-13-12-35-22-10-11-23-26(16-22)37-28(30-23)38(29,33)34/h5-11,14-16,18-19H,12-13,17H2,1-4H3,(H2,29,33,34)/q+1

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,7,6,25,26,8,9,10,24,27,28,11,12,14,13,16,17,15,19,18,31,29,30,32,33,34,35,36,37,38/E:(1,2,3,4)(6,7)(8,9)(14,15)(18,19)(24,25)(33,34)/F:m/E:m/CRV:31+1,38.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;;;;;;s19;;s25;s16s20s21;s17s22s23;s13d18;d16s17s24;;d19;;;s14s25;s19s26;s15s18;s18s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s31;/rC:-9.528,-4.5328,0;-9.5338,-3.5328,0;-8.6619,-5.0327,0;-8.6648,-3.0276,0;-7.7929,-4.5276,0;.868,-.4978,0;;-6.9312,-2.0199,0;-6.0593,-3.5198,0;.868,1.5138,0;-7.7899,-3.5224,0;-6.9254,-3.0199,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-6.0622,-1.5147,0;-5.1902,-3.0147,0;3.2858,.5023,0;-3.4582,-1.0044,0;-7.0725,.2294,0;-6.0784,1.2353,0;-4.1747,-4.7557,0;-2.8087,-4.3897,0;-4.3227,-1.507,0;-1.732,1.0007,0;-2.5966,.4981,0;-6.0725,.2353,0;-3.6747,-3.8897,0;2.6938,-.3125,0;-5.1873,-2.0095,0;5.2858,.5024,0;-2.5907,-1.5019,0;4.2857,1.5024,0;4.2859,-.4976,0;-.8675,1.5032,0;-3.4611,-.0044,0;2.6938,1.3169,0;4.2858,.5024,0;-9.9602,-4.784,0;-9.9679,-3.2847,0;-8.6611,-5.5327,0;-8.6677,-2.5276,0;-7.3598,-4.7776,0;.8677,-.9978,0;-.4327,-.2506,0;-7.3653,-1.7718,0;-6.0585,-4.0198,0;.868,2.0138,0;-7.0695,-.2706,0;-7.0754,.7294,0;-7.5725,.2264,0;-6.5784,1.2323,0;-5.5784,1.2382,0;-6.0814,1.7353,0;-3.7417,-5.0057,0;-4.6077,-4.5057,0;-4.4247,-5.1887,0;-2.5587,-3.9567,0;-3.0587,-4.8227,0;-2.3756,-4.6397,0;-4.0714,-1.9393,0;-4.574,-1.0747,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.3453,.0659,0;-2.8479,.9304,0;-5.5725,.2382,0;-3.4247,-3.4567,0;5.5358,.9354,0;5.5358,.0694,0;

Duplicates CHEMBL100075_m2;CHEMBL1179794

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100075_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100075_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100075_m2.sdf

Formula	C₂₈H₃₂N₃O₅S₂
MW	554.7
InChIKey	GLNSILZLFCRAHR-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.62
logP	6.5483
PSA	149.08
MR	150.52
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.21375
PM7_Total_Energy_ev	-6252.63974
PM7_Electronic_Energy_ev	-65888.86897
PM7_Dipole_Debye	13.54073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.222
PM7_LUMO_Energy_ev	-4.599
PM7_COSMO_Area_square_ang	464.18
PM7_COSMO_Volue_cubic_ang	666.67
PM7_Electron_Affinity_ev	4.599
PM7_Ionization_Energy_ev	11.222
PM7_Energy_Gap_ev	6.623
PM7_Global_Hardness_ev	3.3115
PM7_Global_Softness_ev	0.3019779556092405
PM7_Chemical_Potential_ev	-7.9105
PM7_Electronigativity_ev	7.9105
PM7_Back_Donation_Energy_ev	-0.827875
PM7_Electrophilicity_ev	9.44828782273894
OPENEYE_Name	2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diisopropyl-4-phenyl-pyridin-1-ium-1-yl)acetate
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)OCCOc3ccc4c(c3)sc(n4)S(=O)(=O)N)C(C)C
Canonical_SMILES	O=C(C[n+]1c(cc(cc1C(C)C)c1ccccc1)C(C)C)OCCOc1ccc2c(c1)sc(n2)S(=O)(=O)N
InChI	1/C28H32N3O5S2/c1-18(2)24-14-21(20-8-6-5-7-9-20)15-25(19(3)4)31(24)17-27(32)36-13-12-35-22-10-11-23-26(16-22)37-28(30-23)38(29,33)34/h5-11,14-16,18-19H,12-13,17H2,1-4H3,(H2,29,33,34)/q+1/f/h29H2
InChI_3D	1S/C28H32N3O5S2/c1-18(2)24-14-21(20-8-6-5-7-9-20)15-25(19(3)4)31(24)17-27(32)36-13-12-35-22-10-11-23-26(16-22)37-28(30-23)38(29,33)34/h5-11,14-16,18-19H,12-13,17H2,1-4H3,(H2,29,33,34)/q+1
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,7,6,25,26,8,9,10,24,27,28,11,12,14,13,16,17,15,19,18,31,29,30,32,33,34,35,36,37,38/E:(1,2,3,4)(6,7)(8,9)(14,15)(18,19)(24,25)(33,34)/F:m/E:m/CRV:31+1,38.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;;;;;;s19;;s25;s16s20s21;s17s22s23;s13d18;d16s17s24;;d19;;;s14s25;s19s26;s15s18;s18s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s31;/rC:-9.528,-4.5328,0;-9.5338,-3.5328,0;-8.6619,-5.0327,0;-8.6648,-3.0276,0;-7.7929,-4.5276,0;.868,-.4978,0;;-6.9312,-2.0199,0;-6.0593,-3.5198,0;.868,1.5138,0;-7.7899,-3.5224,0;-6.9254,-3.0199,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-6.0622,-1.5147,0;-5.1902,-3.0147,0;3.2858,.5023,0;-3.4582,-1.0044,0;-7.0725,.2294,0;-6.0784,1.2353,0;-4.1747,-4.7557,0;-2.8087,-4.3897,0;-4.3227,-1.507,0;-1.732,1.0007,0;-2.5966,.4981,0;-6.0725,.2353,0;-3.6747,-3.8897,0;2.6938,-.3125,0;-5.1873,-2.0095,0;5.2858,.5024,0;-2.5907,-1.5019,0;4.2857,1.5024,0;4.2859,-.4976,0;-.8675,1.5032,0;-3.4611,-.0044,0;2.6938,1.3169,0;4.2858,.5024,0;-9.9602,-4.784,0;-9.9679,-3.2847,0;-8.6611,-5.5327,0;-8.6677,-2.5276,0;-7.3598,-4.7776,0;.8677,-.9978,0;-.4327,-.2506,0;-7.3653,-1.7718,0;-6.0585,-4.0198,0;.868,2.0138,0;-7.0695,-.2706,0;-7.0754,.7294,0;-7.5725,.2264,0;-6.5784,1.2323,0;-5.5784,1.2382,0;-6.0814,1.7353,0;-3.7417,-5.0057,0;-4.6077,-4.5057,0;-4.4247,-5.1887,0;-2.5587,-3.9567,0;-3.0587,-4.8227,0;-2.3756,-4.6397,0;-4.0714,-1.9393,0;-4.574,-1.0747,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.3453,.0659,0;-2.8479,.9304,0;-5.5725,.2382,0;-3.4247,-3.4567,0;5.5358,.9354,0;5.5358,.0694,0;
Duplicates	CHEMBL100075_m2;CHEMBL1179794
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100075_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100075_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100075_m2.sdf