CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111098_p0_t1 (12047)

Formula C₂₅H₃₆N₃O₃S

MW 458.64

InChIKey PPCBQAVYWMHFNT-KAPFPOPLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.0203

PSA 133.19

MR 136.088

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.53135

PM7_Total_Energy_ev -5173.00107

PM7_Electronic_Energy_ev -50105.53386

PM7_Dipole_Debye 11.88375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.986

PM7_LUMO_Energy_ev -3.581

PM7_COSMO_Area_square_ang 446.31

PM7_COSMO_Volue_cubic_ang 597.45

PM7_Electron_Affinity_ev 3.581

PM7_Ionization_Energy_ev 10.986

PM7_Energy_Gap_ev 7.405

PM7_Global_Hardness_ev 3.7025

PM7_Global_Softness_ev 0.2700877785280216

PM7_Chemical_Potential_ev -7.2835

PM7_Electronigativity_ev 7.2835

PM7_Back_Donation_Energy_ev -0.925625

PM7_Electrophilicity_ev 7.163993551654288

OPENEYE_Name [6-[2-(3-aminophenyl)ethoxy]-2,2-dimethyl-hexyl]-[2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl]ammonium

SMILES c1cc(cc(c1)N)CCOCCCCC(C)(C)C[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES Nc1cccc(c1)CCOCCCCC(C[NH2+]CCc1ccc(c2c1sc(=O)[nH]2)O)(C)C

InChI 1/C25H35N3O3S/c1-25(2,12-3-4-14-31-15-11-18-6-5-7-20(26)16-18)17-27-13-10-19-8-9-21(29)22-23(19)32-24(30)28-22/h5-9,16,27,29H,3-4,10-15,17,26H2,1-2H3,(H,28,30)/p+1/fC25H36N3O3S/h27-28H/q+1

InChI_3D 1S/C25H35N3O3S/c1-25(2,12-3-4-14-31-15-11-18-6-5-7-20(26)16-18)17-27-13-10-19-8-9-21(29)22-23(19)32-24(30)28-22/h5-9,16,27,29H,3-4,10-15,17,26H2,1-2H3,(H,28,30)/p+1

AuxInfo 1/1/N:14,15,18,19,1,2,4,3,5,17,16,20,21,24,23,6,22,7,8,10,11,9,12,13,25,27,28,26,30,29,31,32/E:(1,2)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2d6;s3;;d4s6;s5d9;d8s9;;;;s7;s8;;s18;s18;s17;;s16;s19;s14s15s20s22;s9s13;s10;s21s22;d13;s11;s23s24;s12s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s27;s28;s28;s30;/rC:1.9983,14.0151,0;2.0027,13.0151,0;0,1.0058,0;2.8681,14.519,0;;3.7378,13.0177,0;2.868,12.5138,0;.868,1.5138,0;1.736,-.0012,0;3.7423,14.0228,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;3.868,4.5138,0;2.868,3.5138,0;2.868,11.5138,0;.868,2.5138,0;2.868,6.5138,0;2.868,7.5138,0;2.868,5.5138,0;.868,3.5138,0;1.868,4.5138,0;2.868,10.5138,0;2.868,8.5138,0;2.868,4.5138,0;2.6938,-.3125,0;4.6076,14.5241,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;2.868,9.5138,0;2.6938,1.3169,0;1.5646,14.2638,0;1.57,12.7644,0;-.4337,1.2545,0;2.8659,15.019,0;-.4327,-.2506,0;4.1704,12.767,0;3.868,5.0138,0;3.868,4.0138,0;4.368,4.5138,0;3.368,3.5138,0;2.368,3.5138,0;2.868,3.0138,0;3.368,11.5138,0;2.368,11.5138,0;1.368,2.5138,0;.368,2.5138,0;3.368,6.5138,0;2.368,6.5138,0;3.368,7.5138,0;2.368,7.5138,0;3.368,5.5138,0;2.368,5.5138,0;.368,3.5138,0;1.368,3.5138,0;1.868,4.0138,0;1.868,5.0138,0;3.368,10.5138,0;2.368,10.5138,0;2.368,8.5138,0;3.368,8.5138,0;2.8483,-.788,0;4.6068,15.0241,0;5.0409,14.2747,0;.868,5.0138,0;.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL111098_p0_t1;CHEMBL111098_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111098_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111098_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111098_p0_t1.sdf

Formula	C₂₅H₃₆N₃O₃S
MW	458.64
InChIKey	PPCBQAVYWMHFNT-KAPFPOPLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.0203
PSA	133.19
MR	136.088
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.53135
PM7_Total_Energy_ev	-5173.00107
PM7_Electronic_Energy_ev	-50105.53386
PM7_Dipole_Debye	11.88375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.986
PM7_LUMO_Energy_ev	-3.581
PM7_COSMO_Area_square_ang	446.31
PM7_COSMO_Volue_cubic_ang	597.45
PM7_Electron_Affinity_ev	3.581
PM7_Ionization_Energy_ev	10.986
PM7_Energy_Gap_ev	7.405
PM7_Global_Hardness_ev	3.7025
PM7_Global_Softness_ev	0.2700877785280216
PM7_Chemical_Potential_ev	-7.2835
PM7_Electronigativity_ev	7.2835
PM7_Back_Donation_Energy_ev	-0.925625
PM7_Electrophilicity_ev	7.163993551654288
OPENEYE_Name	[6-[2-(3-aminophenyl)ethoxy]-2,2-dimethyl-hexyl]-[2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl]ammonium
SMILES	c1cc(cc(c1)N)CCOCCCCC(C)(C)C[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	Nc1cccc(c1)CCOCCCCC(C[NH2+]CCc1ccc(c2c1sc(=O)[nH]2)O)(C)C
InChI	1/C25H35N3O3S/c1-25(2,12-3-4-14-31-15-11-18-6-5-7-20(26)16-18)17-27-13-10-19-8-9-21(29)22-23(19)32-24(30)28-22/h5-9,16,27,29H,3-4,10-15,17,26H2,1-2H3,(H,28,30)/p+1/fC25H36N3O3S/h27-28H/q+1
InChI_3D	1S/C25H35N3O3S/c1-25(2,12-3-4-14-31-15-11-18-6-5-7-20(26)16-18)17-27-13-10-19-8-9-21(29)22-23(19)32-24(30)28-22/h5-9,16,27,29H,3-4,10-15,17,26H2,1-2H3,(H,28,30)/p+1
AuxInfo	1/1/N:14,15,18,19,1,2,4,3,5,17,16,20,21,24,23,6,22,7,8,10,11,9,12,13,25,27,28,26,30,29,31,32/E:(1,2)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2d6;s3;;d4s6;s5d9;d8s9;;;;s7;s8;;s18;s18;s17;;s16;s19;s14s15s20s22;s9s13;s10;s21s22;d13;s11;s23s24;s12s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s27;s28;s28;s30;/rC:1.9983,14.0151,0;2.0027,13.0151,0;0,1.0058,0;2.8681,14.519,0;;3.7378,13.0177,0;2.868,12.5138,0;.868,1.5138,0;1.736,-.0012,0;3.7423,14.0228,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;3.868,4.5138,0;2.868,3.5138,0;2.868,11.5138,0;.868,2.5138,0;2.868,6.5138,0;2.868,7.5138,0;2.868,5.5138,0;.868,3.5138,0;1.868,4.5138,0;2.868,10.5138,0;2.868,8.5138,0;2.868,4.5138,0;2.6938,-.3125,0;4.6076,14.5241,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;2.868,9.5138,0;2.6938,1.3169,0;1.5646,14.2638,0;1.57,12.7644,0;-.4337,1.2545,0;2.8659,15.019,0;-.4327,-.2506,0;4.1704,12.767,0;3.868,5.0138,0;3.868,4.0138,0;4.368,4.5138,0;3.368,3.5138,0;2.368,3.5138,0;2.868,3.0138,0;3.368,11.5138,0;2.368,11.5138,0;1.368,2.5138,0;.368,2.5138,0;3.368,6.5138,0;2.368,6.5138,0;3.368,7.5138,0;2.368,7.5138,0;3.368,5.5138,0;2.368,5.5138,0;.368,3.5138,0;1.368,3.5138,0;1.868,4.0138,0;1.868,5.0138,0;3.368,10.5138,0;2.368,10.5138,0;2.368,8.5138,0;3.368,8.5138,0;2.8483,-.788,0;4.6068,15.0241,0;5.0409,14.2747,0;.868,5.0138,0;.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL111098_p0_t1;CHEMBL111098_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111098_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111098_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111098_p0_t1.sdf