CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111159_p0_t0 (12118)

Formula C₂₃H₃₁N₃O₅S₂

MW 493.64

InChIKey HEBXQOKNCREOII-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 4.8453

PSA 157.4

MR 132.352

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.90161

PM7_Total_Energy_ev -5631.3478

PM7_Electronic_Energy_ev -54440.20282

PM7_Dipole_Debye 6.24146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 431.14

PM7_COSMO_Volue_cubic_ang 595.82

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 3.2510858059342422

OPENEYE_Name 3-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]-~{N}-[2-(3,5-dimethylphenyl)ethoxymethyl]propane-1-sulfonamide

SMILES c1cc(c2c(c1CCNCCCS(=O)(=O)NCOCCc3cc(cc(c3)C)C)sc(n2)O)O

Canonical_SMILES Cc1cc(CCOCNS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O)cc(c1)C

InChI 1/C23H31N3O5S2/c1-16-12-17(2)14-18(13-16)7-10-31-15-25-33(29,30)11-3-8-24-9-6-19-4-5-20(27)21-22(19)32-23(28)26-21/h4-5,12-14,24-25,27H,3,6-11,15H2,1-2H3,(H,26,28)/f/h28H

InChI_3D 1S/C23H31N3O5S2/c1-16-12-17(2)14-18(13-16)7-10-31-15-25-33(29,30)11-3-8-24-9-6-19-4-5-20(27)21-22(19)32-23(28)26-21/h4-5,12-14,24-25,27H,3,6-11,15H2,1-2H3,(H,26,28)

AuxInfo 1/1/N:14,15,18,1,2,16,17,20,19,21,22,3,4,5,23,7,8,9,6,11,10,12,13,25,26,24,29,30,27,28,31,32,33/E:(1,2)(13,14)(16,17)(29,30)/F:m/E:m/CRV:33.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3d5;d4s5;;s2d10;d6s10;;s7;s8;s6;s9;;s16;s18;s17;s18;;s10d13;s19s20;s23;;;s11;s13;s21s23;s12s13;s22s26d27d28;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s29;s30;/rC:0,1.0058,0;;-9.5333,3.5086,0;-8.6657,5.0112,0;-7.7982,3.5087,0;.868,1.5138,0;-9.5362,4.5086,0;-8.6687,3.0061,0;-7.7923,4.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-10.403,5.0074,0;-8.6702,2.0061,0;.868,2.5138,0;-6.9262,5.0138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,5.5138,0;-1.7301,6.0138,0;-4.3282,6.5138,0;2.6938,-.3125,0;.868,4.5138,0;-3.4621,7.0138,0;-2.0961,7.3798,0;-3.0961,5.6478,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,6.0138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-.4337,1.2545,0;-.4327,-.2506,0;-9.9663,3.2586,0;-8.6672,5.5112,0;-7.3659,3.2574,0;-10.6523,4.574,0;-10.1536,5.4407,0;-10.8363,5.2567,0;-8.1702,2.0053,0;-9.1702,2.0068,0;-8.6709,1.5061,0;.368,2.5138,0;1.368,2.5138,0;-7.1762,5.4468,0;-6.6762,4.5808,0;-.614,5.9468,0;-1.114,5.0808,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,5.0808,0;-6.3102,5.9468,0;-1.4801,6.4468,0;-1.9801,5.5808,0;-4.5782,6.9468,0;-4.0782,6.0808,0;1.301,4.7638,0;-3.4621,7.5138,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL111159_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111159_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111159_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111159_p0_t0.sdf

Formula	C₂₃H₃₁N₃O₅S₂
MW	493.64
InChIKey	HEBXQOKNCREOII-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	4.8453
PSA	157.4
MR	132.352
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.90161
PM7_Total_Energy_ev	-5631.3478
PM7_Electronic_Energy_ev	-54440.20282
PM7_Dipole_Debye	6.24146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	431.14
PM7_COSMO_Volue_cubic_ang	595.82
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	3.2510858059342422
OPENEYE_Name	3-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]-~{N}-[2-(3,5-dimethylphenyl)ethoxymethyl]propane-1-sulfonamide
SMILES	c1cc(c2c(c1CCNCCCS(=O)(=O)NCOCCc3cc(cc(c3)C)C)sc(n2)O)O
Canonical_SMILES	Cc1cc(CCOCNS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O)cc(c1)C
InChI	1/C23H31N3O5S2/c1-16-12-17(2)14-18(13-16)7-10-31-15-25-33(29,30)11-3-8-24-9-6-19-4-5-20(27)21-22(19)32-23(28)26-21/h4-5,12-14,24-25,27H,3,6-11,15H2,1-2H3,(H,26,28)/f/h28H
InChI_3D	1S/C23H31N3O5S2/c1-16-12-17(2)14-18(13-16)7-10-31-15-25-33(29,30)11-3-8-24-9-6-19-4-5-20(27)21-22(19)32-23(28)26-21/h4-5,12-14,24-25,27H,3,6-11,15H2,1-2H3,(H,26,28)
AuxInfo	1/1/N:14,15,18,1,2,16,17,20,19,21,22,3,4,5,23,7,8,9,6,11,10,12,13,25,26,24,29,30,27,28,31,32,33/E:(1,2)(13,14)(16,17)(29,30)/F:m/E:m/CRV:33.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3d5;d4s5;;s2d10;d6s10;;s7;s8;s6;s9;;s16;s18;s17;s18;;s10d13;s19s20;s23;;;s11;s13;s21s23;s12s13;s22s26d27d28;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s29;s30;/rC:0,1.0058,0;;-9.5333,3.5086,0;-8.6657,5.0112,0;-7.7982,3.5087,0;.868,1.5138,0;-9.5362,4.5086,0;-8.6687,3.0061,0;-7.7923,4.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-10.403,5.0074,0;-8.6702,2.0061,0;.868,2.5138,0;-6.9262,5.0138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,5.5138,0;-1.7301,6.0138,0;-4.3282,6.5138,0;2.6938,-.3125,0;.868,4.5138,0;-3.4621,7.0138,0;-2.0961,7.3798,0;-3.0961,5.6478,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,6.0138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-.4337,1.2545,0;-.4327,-.2506,0;-9.9663,3.2586,0;-8.6672,5.5112,0;-7.3659,3.2574,0;-10.6523,4.574,0;-10.1536,5.4407,0;-10.8363,5.2567,0;-8.1702,2.0053,0;-9.1702,2.0068,0;-8.6709,1.5061,0;.368,2.5138,0;1.368,2.5138,0;-7.1762,5.4468,0;-6.6762,4.5808,0;-.614,5.9468,0;-1.114,5.0808,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,5.0808,0;-6.3102,5.9468,0;-1.4801,6.4468,0;-1.9801,5.5808,0;-4.5782,6.9468,0;-4.0782,6.0808,0;1.301,4.7638,0;-3.4621,7.5138,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL111159_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111159_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111159_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111159_p0_t0.sdf