CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111995_p7 (13114)

Formula C₁₂H₁₆N₃OS

MW 250.34

InChIKey RWZMYQRUAAGRQO-ZTVQLAAJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.3225

PSA 70.21

MR 78.4334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.08307

PM7_Total_Energy_ev -2712.73049

PM7_Electronic_Energy_ev -18179.03147

PM7_Dipole_Debye 17.28031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.744

PM7_LUMO_Energy_ev -3.911

PM7_COSMO_Area_square_ang 268.83

PM7_COSMO_Volue_cubic_ang 295.25

PM7_Electron_Affinity_ev 3.911

PM7_Ionization_Energy_ev 10.744

PM7_Energy_Gap_ev 6.833

PM7_Global_Hardness_ev 3.4165

PM7_Global_Softness_ev 0.2926972047416947

PM7_Chemical_Potential_ev -7.3275

PM7_Electronigativity_ev 7.3275

PM7_Back_Donation_Energy_ev -0.854125

PM7_Electrophilicity_ev 7.857786660324894

OPENEYE_Name 6-methoxy-3-piperazin-4-ium-1-yl-1,2-benzothiazole

SMILES c1cc(cc2c1c(ns2)N3CC[NH2+]CC3)OC

Canonical_SMILES COc1ccc2c(c1)snc2N1CC[NH2+]CC1

InChI 1/C12H15N3OS/c1-16-9-2-3-10-11(8-9)17-14-12(10)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3/p+1/fC12H16N3OS/h13H/q+1

InChI_3D 1S/C12H15N3OS/c1-16-9-2-3-10-11(8-9)17-14-12(10)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3/p+1

AuxInfo 1/1/N:12,2,1,8,9,10,11,3,5,4,6,7,14,13,15,16,17/E:(4,5)(6,7)/F:m/E:m/rA:33nCCCCCCCCCCCCNN+NOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8;s9;;d7;s8s9;s7s10s11;s5s12;s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;4.292,-2.4248,0;2.6421,-2.9608,0;3.9815,-1.4689,0;2.3316,-2.0049,0;-.8704,2.5033,0;3.2858,.5022,0;3.6239,-3.1755,0;3.0028,-1.2637,0;-.8675,1.5033,0;2.6938,1.3168,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.7331,-2.1893,0;4.6013,-2.8177,0;2.6227,-3.4605,0;2.1468,-3.0295,0;3.998,-.9692,0;4.4765,-1.3989,0;1.8899,-2.2392,0;2.0245,-1.6103,0;-.3704,2.5047,0;-1.3704,2.5018,0;-.8718,3.0033,0;4.0484,-3.4397,0;3.4356,-3.6387,0;

Duplicates CHEMBL111995_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111995_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111995_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111995_p7.sdf

Formula	C₁₂H₁₆N₃OS
MW	250.34
InChIKey	RWZMYQRUAAGRQO-ZTVQLAAJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.3225
PSA	70.21
MR	78.4334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.08307
PM7_Total_Energy_ev	-2712.73049
PM7_Electronic_Energy_ev	-18179.03147
PM7_Dipole_Debye	17.28031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.744
PM7_LUMO_Energy_ev	-3.911
PM7_COSMO_Area_square_ang	268.83
PM7_COSMO_Volue_cubic_ang	295.25
PM7_Electron_Affinity_ev	3.911
PM7_Ionization_Energy_ev	10.744
PM7_Energy_Gap_ev	6.833
PM7_Global_Hardness_ev	3.4165
PM7_Global_Softness_ev	0.2926972047416947
PM7_Chemical_Potential_ev	-7.3275
PM7_Electronigativity_ev	7.3275
PM7_Back_Donation_Energy_ev	-0.854125
PM7_Electrophilicity_ev	7.857786660324894
OPENEYE_Name	6-methoxy-3-piperazin-4-ium-1-yl-1,2-benzothiazole
SMILES	c1cc(cc2c1c(ns2)N3CC[NH2+]CC3)OC
Canonical_SMILES	COc1ccc2c(c1)snc2N1CC[NH2+]CC1
InChI	1/C12H15N3OS/c1-16-9-2-3-10-11(8-9)17-14-12(10)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3/p+1/fC12H16N3OS/h13H/q+1
InChI_3D	1S/C12H15N3OS/c1-16-9-2-3-10-11(8-9)17-14-12(10)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3/p+1
AuxInfo	1/1/N:12,2,1,8,9,10,11,3,5,4,6,7,14,13,15,16,17/E:(4,5)(6,7)/F:m/E:m/rA:33nCCCCCCCCCCCCNN+NOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8;s9;;d7;s8s9;s7s10s11;s5s12;s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;4.292,-2.4248,0;2.6421,-2.9608,0;3.9815,-1.4689,0;2.3316,-2.0049,0;-.8704,2.5033,0;3.2858,.5022,0;3.6239,-3.1755,0;3.0028,-1.2637,0;-.8675,1.5033,0;2.6938,1.3168,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.7331,-2.1893,0;4.6013,-2.8177,0;2.6227,-3.4605,0;2.1468,-3.0295,0;3.998,-.9692,0;4.4765,-1.3989,0;1.8899,-2.2392,0;2.0245,-1.6103,0;-.3704,2.5047,0;-1.3704,2.5018,0;-.8718,3.0033,0;4.0484,-3.4397,0;3.4356,-3.6387,0;
Duplicates	CHEMBL111995_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111995_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111995_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111995_p7.sdf