CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111775_p7_t0 (12862)

Formula C₂₂H₂₈N₃O₄S

MW 430.54

InChIKey CMOORUPKABTWGD-GLVJUDFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 1.9699

PSA 136.53

MR 119.721

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.50795

PM7_Total_Energy_ev -4989.85335

PM7_Electronic_Energy_ev -46556.67875

PM7_Dipole_Debye 15.42017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.219

PM7_LUMO_Energy_ev -3.706

PM7_COSMO_Area_square_ang 377.13

PM7_COSMO_Volue_cubic_ang 530.69

PM7_Electron_Affinity_ev 3.706

PM7_Ionization_Energy_ev 11.219

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -7.4625

PM7_Electronigativity_ev 7.4625

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 7.412339444962066

OPENEYE_Name 2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[2-[3-(2-phenylethoxy)propanoylamino]ethyl]ammonium

SMILES c1ccc(cc1)CCOCCC(=O)NCC[NH2+]CCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES O=C(NCC[NH2+]CCc1ccc(c2c1sc(n2)O)O)CCOCCc1ccccc1

InChI 1/C22H27N3O4S/c26-18-7-6-17(21-20(18)25-22(28)30-21)8-11-23-12-13-24-19(27)10-15-29-14-9-16-4-2-1-3-5-16/h1-7,23,26H,8-15H2,(H,24,27)(H,25,28)/p+1/fC22H28N3O4S/h23-24,28H/q+1

InChI_3D 1S/C22H27N3O4S/c26-18-7-6-17(21-20(18)25-22(28)30-21)8-11-23-12-13-24-19(27)10-15-29-14-9-16-4-2-1-3-5-16/h1-7,23,26H,8-15H2,(H,24,27)(H,25,28)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,16,15,17,18,20,19,21,22,8,9,11,14,10,12,13,25,24,23,27,26,28,29,30/E:(2,3)(4,5)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;s14;s16;;s19;s15;s17;s10d13;s14s19;s18s20;d14;s11;s13;s21s22;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s27;s28;s25;/rC:.002,16.0242,0;.8695,15.5267,0;-.8655,15.5267,0;.8695,14.5215,0;-.8655,14.5215,0;0,1.0058,0;;.002,14.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.002,8.0138,0;.002,13.0138,0;.868,2.5138,0;.002,9.0138,0;.868,3.5138,0;.868,6.5138,0;.868,5.5138,0;.002,12.0138,0;.002,10.0138,0;2.6938,-.3125,0;.868,7.5138,0;.868,4.5138,0;-.864,7.5138,0;.8675,-1.4978,0;4.2858,.5024,0;.002,11.0138,0;2.6938,1.3169,0;.002,16.5242,0;1.3021,15.7773,0;-1.2982,15.7773,0;1.3032,14.2728,0;-1.2993,14.2728,0;-.4337,1.2545,0;-.4327,-.2506,0;.502,13.0138,0;-.498,13.0138,0;.368,2.5138,0;1.368,2.5138,0;-.498,9.0138,0;.502,9.0138,0;.368,3.5138,0;1.368,3.5138,0;.368,6.5138,0;1.368,6.5138,0;1.368,5.5138,0;.368,5.5138,0;.502,12.0138,0;-.498,12.0138,0;-.498,10.0138,0;.502,10.0138,0;1.301,7.7638,0;.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;

Duplicates CHEMBL111775_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p7_t0.sdf

Formula	C₂₂H₂₈N₃O₄S
MW	430.54
InChIKey	CMOORUPKABTWGD-GLVJUDFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	1.9699
PSA	136.53
MR	119.721
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.50795
PM7_Total_Energy_ev	-4989.85335
PM7_Electronic_Energy_ev	-46556.67875
PM7_Dipole_Debye	15.42017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.219
PM7_LUMO_Energy_ev	-3.706
PM7_COSMO_Area_square_ang	377.13
PM7_COSMO_Volue_cubic_ang	530.69
PM7_Electron_Affinity_ev	3.706
PM7_Ionization_Energy_ev	11.219
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-7.4625
PM7_Electronigativity_ev	7.4625
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	7.412339444962066
OPENEYE_Name	2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[2-[3-(2-phenylethoxy)propanoylamino]ethyl]ammonium
SMILES	c1ccc(cc1)CCOCCC(=O)NCC[NH2+]CCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	O=C(NCC[NH2+]CCc1ccc(c2c1sc(n2)O)O)CCOCCc1ccccc1
InChI	1/C22H27N3O4S/c26-18-7-6-17(21-20(18)25-22(28)30-21)8-11-23-12-13-24-19(27)10-15-29-14-9-16-4-2-1-3-5-16/h1-7,23,26H,8-15H2,(H,24,27)(H,25,28)/p+1/fC22H28N3O4S/h23-24,28H/q+1
InChI_3D	1S/C22H27N3O4S/c26-18-7-6-17(21-20(18)25-22(28)30-21)8-11-23-12-13-24-19(27)10-15-29-14-9-16-4-2-1-3-5-16/h1-7,23,26H,8-15H2,(H,24,27)(H,25,28)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,16,15,17,18,20,19,21,22,8,9,11,14,10,12,13,25,24,23,27,26,28,29,30/E:(2,3)(4,5)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;s14;s16;;s19;s15;s17;s10d13;s14s19;s18s20;d14;s11;s13;s21s22;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s27;s28;s25;/rC:.002,16.0242,0;.8695,15.5267,0;-.8655,15.5267,0;.8695,14.5215,0;-.8655,14.5215,0;0,1.0058,0;;.002,14.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.002,8.0138,0;.002,13.0138,0;.868,2.5138,0;.002,9.0138,0;.868,3.5138,0;.868,6.5138,0;.868,5.5138,0;.002,12.0138,0;.002,10.0138,0;2.6938,-.3125,0;.868,7.5138,0;.868,4.5138,0;-.864,7.5138,0;.8675,-1.4978,0;4.2858,.5024,0;.002,11.0138,0;2.6938,1.3169,0;.002,16.5242,0;1.3021,15.7773,0;-1.2982,15.7773,0;1.3032,14.2728,0;-1.2993,14.2728,0;-.4337,1.2545,0;-.4327,-.2506,0;.502,13.0138,0;-.498,13.0138,0;.368,2.5138,0;1.368,2.5138,0;-.498,9.0138,0;.502,9.0138,0;.368,3.5138,0;1.368,3.5138,0;.368,6.5138,0;1.368,6.5138,0;1.368,5.5138,0;.368,5.5138,0;.502,12.0138,0;-.498,12.0138,0;-.498,10.0138,0;.502,10.0138,0;1.301,7.7638,0;.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;
Duplicates	CHEMBL111775_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p7_t0.sdf