CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111626_p0_t0 (12679)

Formula C₂₅H₃₃N₃O₅S

MW 487.61

InChIKey KURHRGSFXFOQGG-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 6.0091

PSA 152.51

MR 136.864

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.60489

PM7_Total_Energy_ev -5724.37306

PM7_Electronic_Energy_ev -57088.56577

PM7_Dipole_Debye 7.84918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 428.06

PM7_COSMO_Volue_cubic_ang 618.17

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 3.2197380504833513

OPENEYE_Name 7-[2-[[2,2-dimethyl-6-[2-(4-nitrophenyl)ethoxy]hexyl]amino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1cc(ccc1CCOCCCCC(C)(C)CNCCc2ccc(c3c2sc(n3)O)O)[N+](=O)[O-]

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCC(CCCCOCCc1ccc(cc1)[N](=O)O)(C)C

InChI 1/C25H33N3O5S/c1-25(2,13-3-4-15-33-16-12-18-5-8-20(9-6-18)28(31)32)17-26-14-11-19-7-10-21(29)22-23(19)34-24(30)27-22/h5-10,26,29H,3-4,11-17H2,1-2H3,(H,27,30)/f/h30H

InChI_3D 1S/C25H34N3O5S/c1-25(2,13-3-4-15-33-16-12-18-5-8-20(9-6-18)28(31)32)17-26-14-11-19-7-10-21(29)22-23(19)34-24(30)27-22/h5-10,26,29H,3-4,11-17H2,1-2H3,(H,27,30)(H,31,32)

AuxInfo 1/1/N:14,15,18,19,1,2,3,4,5,6,17,16,20,21,24,23,22,7,8,10,11,9,12,13,25,27,26,28,31,32,29,30,33,34/E:(1,2)(5,6)(8,9)(31,32)/F:m/E:m/CRV:28.5/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;;;;s7;s8;;s18;s18;s17;;s16;s19;s14s15s20s22;s9d13;s21s22;s10;s28;d28;s11;s13;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;s27;s31;s32;/rC:-8.6569,9.0113,0;-7.7894,10.5138,0;0,1.0058,0;-9.5274,9.5139,0;-8.6599,11.0164,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;-9.5333,10.519,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-.364,6.3798,0;-1.364,4.6478,0;-6.9262,9.0138,0;.868,2.5138,0;-2.5961,6.5138,0;-3.4621,7.0138,0;-1.7301,6.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-.864,5.5138,0;2.6938,-.3125,0;.868,4.5138,0;-10.3993,11.019,0;-11.2654,10.519,0;-10.3993,12.019,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-8.6561,8.5113,0;-7.356,10.7632,0;-.4337,1.2545,0;-9.9597,9.2626,0;-8.6584,11.5164,0;-.4327,-.2506,0;-.7971,6.6298,0;.069,6.1298,0;-.114,6.8128,0;-.931,4.3978,0;-1.7971,4.8978,0;-1.6141,4.2148,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-2.3461,6.9468,0;-2.8461,6.0808,0;-3.7121,6.5808,0;-3.2121,7.4468,0;-1.4801,6.4468,0;-1.9801,5.5808,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL111626_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111626_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111626_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111626_p0_t0.sdf

Formula	C₂₅H₃₃N₃O₅S
MW	487.61
InChIKey	KURHRGSFXFOQGG-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	6.0091
PSA	152.51
MR	136.864
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.60489
PM7_Total_Energy_ev	-5724.37306
PM7_Electronic_Energy_ev	-57088.56577
PM7_Dipole_Debye	7.84918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	428.06
PM7_COSMO_Volue_cubic_ang	618.17
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	3.2197380504833513
OPENEYE_Name	7-[2-[[2,2-dimethyl-6-[2-(4-nitrophenyl)ethoxy]hexyl]amino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1cc(ccc1CCOCCCCC(C)(C)CNCCc2ccc(c3c2sc(n3)O)O)[N+](=O)[O-]
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCC(CCCCOCCc1ccc(cc1)[N](=O)O)(C)C
InChI	1/C25H33N3O5S/c1-25(2,13-3-4-15-33-16-12-18-5-8-20(9-6-18)28(31)32)17-26-14-11-19-7-10-21(29)22-23(19)34-24(30)27-22/h5-10,26,29H,3-4,11-17H2,1-2H3,(H,27,30)/f/h30H
InChI_3D	1S/C25H34N3O5S/c1-25(2,13-3-4-15-33-16-12-18-5-8-20(9-6-18)28(31)32)17-26-14-11-19-7-10-21(29)22-23(19)34-24(30)27-22/h5-10,26,29H,3-4,11-17H2,1-2H3,(H,27,30)(H,31,32)
AuxInfo	1/1/N:14,15,18,19,1,2,3,4,5,6,17,16,20,21,24,23,22,7,8,10,11,9,12,13,25,27,26,28,31,32,29,30,33,34/E:(1,2)(5,6)(8,9)(31,32)/F:m/E:m/CRV:28.5/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;;;;s7;s8;;s18;s18;s17;;s16;s19;s14s15s20s22;s9d13;s21s22;s10;s28;d28;s11;s13;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;s27;s31;s32;/rC:-8.6569,9.0113,0;-7.7894,10.5138,0;0,1.0058,0;-9.5274,9.5139,0;-8.6599,11.0164,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;-9.5333,10.519,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-.364,6.3798,0;-1.364,4.6478,0;-6.9262,9.0138,0;.868,2.5138,0;-2.5961,6.5138,0;-3.4621,7.0138,0;-1.7301,6.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-.864,5.5138,0;2.6938,-.3125,0;.868,4.5138,0;-10.3993,11.019,0;-11.2654,10.519,0;-10.3993,12.019,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-8.6561,8.5113,0;-7.356,10.7632,0;-.4337,1.2545,0;-9.9597,9.2626,0;-8.6584,11.5164,0;-.4327,-.2506,0;-.7971,6.6298,0;.069,6.1298,0;-.114,6.8128,0;-.931,4.3978,0;-1.7971,4.8978,0;-1.6141,4.2148,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-2.3461,6.9468,0;-2.8461,6.0808,0;-3.7121,6.5808,0;-3.2121,7.4468,0;-1.4801,6.4468,0;-1.9801,5.5808,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL111626_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111626_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111626_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111626_p0_t0.sdf