CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111500_p0_t1 (12533)

Formula C₂₂H₃₀N₃O₃S

MW 416.56

InChIKey WTRNEYQFKIYDDT-IIAKBRFNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.031

PSA 119.2

MR 120.324

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.37167

PM7_Total_Energy_ev -4722.08043

PM7_Electronic_Energy_ev -38475.67688

PM7_Dipole_Debye 15.19126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.781

PM7_LUMO_Energy_ev -3.679

PM7_COSMO_Area_square_ang 452.08

PM7_COSMO_Volue_cubic_ang 522.58

PM7_Electron_Affinity_ev 3.679

PM7_Ionization_Energy_ev 10.781

PM7_Energy_Gap_ev 7.102

PM7_Global_Hardness_ev 3.551

PM7_Global_Softness_ev 0.28161081385525205

PM7_Chemical_Potential_ev -7.23

PM7_Electronigativity_ev 7.23

PM7_Back_Donation_Energy_ev -0.88775

PM7_Electrophilicity_ev 7.360306955787102

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

SMILES c1ccc(cc1)CCOCCC[NH2+]CCNCCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES O=c1sc2c([nH]1)c(O)ccc2CCNCC[NH2+]CCCOCCc1ccccc1

InChI 1/C22H29N3O3S/c26-19-8-7-18(21-20(19)25-22(27)29-21)9-12-24-14-13-23-11-4-15-28-16-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1/fC22H30N3O3S/h23,25H/q+1

InChI_3D 1S/C22H29N3O3S/c26-19-8-7-18(21-20(19)25-22(27)29-21)9-12-24-14-13-23-11-4-15-28-16-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1

AuxInfo 1/1/N:1,2,3,16,4,5,6,7,15,14,19,17,20,18,22,21,8,9,11,10,12,13,25,24,23,27,26,28,29/E:(2,3)(5,6)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;;s16;s18;s14;s16;s10s13;s17s18;s19s20;d13;s11;s21s22;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s27;/rC:-9.5333,10.519,0;-8.6687,11.0215,0;-9.5362,9.519,0;-7.7982,10.5189,0;-8.6657,9.0164,0;0,1.0058,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.9262,9.0138,0;.868,2.5138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-2.5961,6.5138,0;-.864,5.5138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;2.6938,-.3125,0;.868,4.5138,0;-1.7301,6.0138,0;4.2858,.5024,0;.8675,-1.4978,0;-5.1942,8.0138,0;2.6938,1.3169,0;-9.9663,10.769,0;-8.6694,11.5215,0;-9.9696,9.2696,0;-7.3659,10.7702,0;-8.6672,8.5164,0;-.4337,1.2545,0;-.4327,-.2506,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-3.7121,6.5808,0;-3.2121,7.4468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-2.3461,6.9468,0;-2.8461,6.0808,0;-1.114,5.0808,0;-.614,5.9468,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;2.8483,-.788,0;1.301,4.7638,0;-1.4801,6.4468,0;-1.9801,5.5808,0;1.3004,-1.748,0;

Duplicates CHEMBL111500_p0_t1;CHEMBL111500_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111500_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111500_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111500_p0_t1.sdf

Formula	C₂₂H₃₀N₃O₃S
MW	416.56
InChIKey	WTRNEYQFKIYDDT-IIAKBRFNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.031
PSA	119.2
MR	120.324
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.37167
PM7_Total_Energy_ev	-4722.08043
PM7_Electronic_Energy_ev	-38475.67688
PM7_Dipole_Debye	15.19126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.781
PM7_LUMO_Energy_ev	-3.679
PM7_COSMO_Area_square_ang	452.08
PM7_COSMO_Volue_cubic_ang	522.58
PM7_Electron_Affinity_ev	3.679
PM7_Ionization_Energy_ev	10.781
PM7_Energy_Gap_ev	7.102
PM7_Global_Hardness_ev	3.551
PM7_Global_Softness_ev	0.28161081385525205
PM7_Chemical_Potential_ev	-7.23
PM7_Electronigativity_ev	7.23
PM7_Back_Donation_Energy_ev	-0.88775
PM7_Electrophilicity_ev	7.360306955787102
OPENEYE_Name	2-[2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethylamino]ethyl-[3-(2-phenylethoxy)propyl]ammonium
SMILES	c1ccc(cc1)CCOCCC[NH2+]CCNCCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1sc2c([nH]1)c(O)ccc2CCNCC[NH2+]CCCOCCc1ccccc1
InChI	1/C22H29N3O3S/c26-19-8-7-18(21-20(19)25-22(27)29-21)9-12-24-14-13-23-11-4-15-28-16-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1/fC22H30N3O3S/h23,25H/q+1
InChI_3D	1S/C22H29N3O3S/c26-19-8-7-18(21-20(19)25-22(27)29-21)9-12-24-14-13-23-11-4-15-28-16-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1
AuxInfo	1/1/N:1,2,3,16,4,5,6,7,15,14,19,17,20,18,22,21,8,9,11,10,12,13,25,24,23,27,26,28,29/E:(2,3)(5,6)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;;s16;s18;s14;s16;s10s13;s17s18;s19s20;d13;s11;s21s22;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s27;/rC:-9.5333,10.519,0;-8.6687,11.0215,0;-9.5362,9.519,0;-7.7982,10.5189,0;-8.6657,9.0164,0;0,1.0058,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.9262,9.0138,0;.868,2.5138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-2.5961,6.5138,0;-.864,5.5138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;2.6938,-.3125,0;.868,4.5138,0;-1.7301,6.0138,0;4.2858,.5024,0;.8675,-1.4978,0;-5.1942,8.0138,0;2.6938,1.3169,0;-9.9663,10.769,0;-8.6694,11.5215,0;-9.9696,9.2696,0;-7.3659,10.7702,0;-8.6672,8.5164,0;-.4337,1.2545,0;-.4327,-.2506,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-3.7121,6.5808,0;-3.2121,7.4468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-2.3461,6.9468,0;-2.8461,6.0808,0;-1.114,5.0808,0;-.614,5.9468,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;2.8483,-.788,0;1.301,4.7638,0;-1.4801,6.4468,0;-1.9801,5.5808,0;1.3004,-1.748,0;
Duplicates	CHEMBL111500_p0_t1;CHEMBL111500_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111500_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111500_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111500_p0_t1.sdf