CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108854 (9478)

Formula C₁₄H₁₉N₃O₂S₂

MW 325.44

InChIKey URJRTMHMDNJDSK-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.9786

PSA 119

MR 87.1992

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.06304

PM7_Total_Energy_ev -3477.80682

PM7_Electronic_Energy_ev -24241.34604

PM7_Dipole_Debye 4.07891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 351.25

PM7_COSMO_Volue_cubic_ang 383.79

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 3.000840556868926

OPENEYE_Name 3-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-1-hydroxy-1-isopropyl-urea

SMILES c1ccc2c(c1)nc(s2)SCCCNC(=O)N(C(C)C)O

Canonical_SMILES CC(N(C(=O)NCCCSc1nc2c(s1)cccc2)O)C

InChI 1/C14H19N3O2S2/c1-10(2)17(19)13(18)15-8-5-9-20-14-16-11-6-3-4-7-12(11)21-14/h3-4,6-7,10,19H,5,8-9H2,1-2H3,(H,15,18)/f/h15H

InChI_3D 1S/C14H19N3O2S2/c1-10(2)17(19)13(18)15-8-5-9-20-14-16-11-6-3-4-7-12(11)21-14/h3-4,6-7,10,19H,5,8-9H2,1-2H3,(H,15,18)

AuxInfo 1/1/N:9,10,1,2,11,3,4,12,13,14,5,6,8,7,16,15,17,18,19,21,20/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s9s10;s5d7;s8s12;s8s14;d8;s17;s6s7;s7s13;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.7855,4.8326,0;6.6514,7.0647,0;4.9195,6.0646,0;5.2857,2.2345,0;5.7856,3.1005,0;4.7857,1.3684,0;5.7854,6.5646,0;2.6938,-.3125,0;6.2856,3.9666,0;6.2855,5.6986,0;4.7855,4.8325,0;7.2855,5.6987,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.4014,7.4977,0;6.9015,6.6317,0;7.0844,7.3147,0;5.1695,5.6316,0;4.6694,6.4976,0;4.4865,5.8145,0;5.7187,1.9845,0;4.8527,2.4844,0;6.2187,2.8505,0;5.3526,3.3505,0;5.2188,1.1184,0;4.3527,1.6184,0;5.5354,6.9976,0;6.7856,3.9666,0;7.5355,5.2657,0;

Duplicates CHEMBL108854

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108854.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108854.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108854.sdf

Formula	C₁₄H₁₉N₃O₂S₂
MW	325.44
InChIKey	URJRTMHMDNJDSK-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.9786
PSA	119
MR	87.1992
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.06304
PM7_Total_Energy_ev	-3477.80682
PM7_Electronic_Energy_ev	-24241.34604
PM7_Dipole_Debye	4.07891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	351.25
PM7_COSMO_Volue_cubic_ang	383.79
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	3.000840556868926
OPENEYE_Name	3-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-1-hydroxy-1-isopropyl-urea
SMILES	c1ccc2c(c1)nc(s2)SCCCNC(=O)N(C(C)C)O
Canonical_SMILES	CC(N(C(=O)NCCCSc1nc2c(s1)cccc2)O)C
InChI	1/C14H19N3O2S2/c1-10(2)17(19)13(18)15-8-5-9-20-14-16-11-6-3-4-7-12(11)21-14/h3-4,6-7,10,19H,5,8-9H2,1-2H3,(H,15,18)/f/h15H
InChI_3D	1S/C14H19N3O2S2/c1-10(2)17(19)13(18)15-8-5-9-20-14-16-11-6-3-4-7-12(11)21-14/h3-4,6-7,10,19H,5,8-9H2,1-2H3,(H,15,18)
AuxInfo	1/1/N:9,10,1,2,11,3,4,12,13,14,5,6,8,7,16,15,17,18,19,21,20/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s9s10;s5d7;s8s12;s8s14;d8;s17;s6s7;s7s13;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.7855,4.8326,0;6.6514,7.0647,0;4.9195,6.0646,0;5.2857,2.2345,0;5.7856,3.1005,0;4.7857,1.3684,0;5.7854,6.5646,0;2.6938,-.3125,0;6.2856,3.9666,0;6.2855,5.6986,0;4.7855,4.8325,0;7.2855,5.6987,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.4014,7.4977,0;6.9015,6.6317,0;7.0844,7.3147,0;5.1695,5.6316,0;4.6694,6.4976,0;4.4865,5.8145,0;5.7187,1.9845,0;4.8527,2.4844,0;6.2187,2.8505,0;5.3526,3.3505,0;5.2188,1.1184,0;4.3527,1.6184,0;5.5354,6.9976,0;6.7856,3.9666,0;7.5355,5.2657,0;
Duplicates	CHEMBL108854
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108854.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108854.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108854.sdf