CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110999_p0_t1 (11917)

Formula C₂₃H₃₁N₂O₄S

MW 431.57

InChIKey AEQYZGAQFDSQIR-GKTAEJRPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 2.0184

PSA 104.23

MR 123.508

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.21847

PM7_Total_Energy_ev -4967.53163

PM7_Electronic_Energy_ev -48060.552

PM7_Dipole_Debye 10.91298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.841

PM7_LUMO_Energy_ev -3.8

PM7_COSMO_Area_square_ang 376.5

PM7_COSMO_Volue_cubic_ang 541.13

PM7_Electron_Affinity_ev 3.8

PM7_Ionization_Energy_ev 11.841

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -7.8205

PM7_Electronigativity_ev 7.8205

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 7.606046542718567

OPENEYE_Name (~{S})-2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-methyl-[3-[2-(2-phenylethoxy)ethoxy]propyl]ammonium

SMILES c1ccc(cc1)CCOCCOCCC[NH+](C)CCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES C[N@@H+](CCc1ccc(c2c1sc(=O)[nH]2)O)CCCOCCOCCc1ccccc1

InChI 1/C23H30N2O4S/c1-25(13-10-19-8-9-20(26)21-22(19)30-23(27)24-21)12-5-14-28-16-17-29-15-11-18-6-3-2-4-7-18/h2-4,6-9,26H,5,10-17H2,1H3,(H,24,27)/p+1/fC23H31N2O4S/h24-25H/q+1

InChI_3D 1S/C23H30N2O4S/c1-25(13-10-19-8-9-20(26)21-22(19)30-23(27)24-21)12-5-14-28-16-17-29-15-11-18-6-3-2-4-7-18/h2-4,6-9,26H,5,10-17H2,1H3,(H,24,27)/p+1

AuxInfo 1/1/N:14,1,2,3,17,4,5,6,7,16,15,19,18,21,20,23,22,8,9,11,10,12,13,24,25,27,26,29,28,30/E:(3,4)(6,7)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;;s16;s17;s15;s17;;s22;s10s13;s14s18s19;d13;s11;s20s22;s21s23;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;/rC:.868,16.5242,0;1.7355,16.0267,0;.0005,16.0267,0;1.7355,15.0215,0;.0005,15.0215,0;0,1.0058,0;;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;1.868,4.5138,0;.868,13.5138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,7.5138,0;.868,10.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,11.5138,0;.868,8.5138,0;2.6938,1.3169,0;.868,17.0242,0;2.1681,16.2773,0;-.4321,16.2773,0;2.1692,14.7728,0;-.4332,14.7728,0;-.4337,1.2545,0;-.4327,-.2506,0;1.868,5.0138,0;1.868,4.0138,0;2.368,4.5138,0;1.368,13.5138,0;.368,13.5138,0;1.368,2.5138,0;.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;1.368,3.5138,0;.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,7.5138,0;1.368,7.5138,0;.368,10.5138,0;1.368,10.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL110999_p0_t1;CHEMBL110999_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110999_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110999_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110999_p0_t1.sdf

Formula	C₂₃H₃₁N₂O₄S
MW	431.57
InChIKey	AEQYZGAQFDSQIR-GKTAEJRPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	2.0184
PSA	104.23
MR	123.508
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.21847
PM7_Total_Energy_ev	-4967.53163
PM7_Electronic_Energy_ev	-48060.552
PM7_Dipole_Debye	10.91298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.841
PM7_LUMO_Energy_ev	-3.8
PM7_COSMO_Area_square_ang	376.5
PM7_COSMO_Volue_cubic_ang	541.13
PM7_Electron_Affinity_ev	3.8
PM7_Ionization_Energy_ev	11.841
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-7.8205
PM7_Electronigativity_ev	7.8205
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	7.606046542718567
OPENEYE_Name	(~{S})-2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-methyl-[3-[2-(2-phenylethoxy)ethoxy]propyl]ammonium
SMILES	c1ccc(cc1)CCOCCOCCC[NH+](C)CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	C[N@@H+](CCc1ccc(c2c1sc(=O)[nH]2)O)CCCOCCOCCc1ccccc1
InChI	1/C23H30N2O4S/c1-25(13-10-19-8-9-20(26)21-22(19)30-23(27)24-21)12-5-14-28-16-17-29-15-11-18-6-3-2-4-7-18/h2-4,6-9,26H,5,10-17H2,1H3,(H,24,27)/p+1/fC23H31N2O4S/h24-25H/q+1
InChI_3D	1S/C23H30N2O4S/c1-25(13-10-19-8-9-20(26)21-22(19)30-23(27)24-21)12-5-14-28-16-17-29-15-11-18-6-3-2-4-7-18/h2-4,6-9,26H,5,10-17H2,1H3,(H,24,27)/p+1
AuxInfo	1/1/N:14,1,2,3,17,4,5,6,7,16,15,19,18,21,20,23,22,8,9,11,10,12,13,24,25,27,26,29,28,30/E:(3,4)(6,7)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;;s16;s17;s15;s17;;s22;s10s13;s14s18s19;d13;s11;s20s22;s21s23;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;/rC:.868,16.5242,0;1.7355,16.0267,0;.0005,16.0267,0;1.7355,15.0215,0;.0005,15.0215,0;0,1.0058,0;;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;1.868,4.5138,0;.868,13.5138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,7.5138,0;.868,10.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,11.5138,0;.868,8.5138,0;2.6938,1.3169,0;.868,17.0242,0;2.1681,16.2773,0;-.4321,16.2773,0;2.1692,14.7728,0;-.4332,14.7728,0;-.4337,1.2545,0;-.4327,-.2506,0;1.868,5.0138,0;1.868,4.0138,0;2.368,4.5138,0;1.368,13.5138,0;.368,13.5138,0;1.368,2.5138,0;.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;1.368,3.5138,0;.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,7.5138,0;1.368,7.5138,0;.368,10.5138,0;1.368,10.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL110999_p0_t1;CHEMBL110999_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110999_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110999_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110999_p0_t1.sdf