CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02891 (3168)

Formula C₉H₇N₃S

MW 189.23

InChIKey DQJCHOQLCLEDLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.2524

PSA 58.43

MR 53.336

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.40051

PM7_Total_Energy_ev -1933.783

PM7_Electronic_Energy_ev -10842.07914

PM7_Dipole_Debye 7.65298

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 198.1

PM7_COSMO_Volue_cubic_ang 208.89

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 3.178345744680851

OPENEYE_Name 8-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

SMILES c1cc(c2c(c1)sc3n2cnn3)C

Canonical_SMILES Cc1cccc2c1n1cnnc1s2

InChI 1/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3

InChI_3D 1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3

AuxInfo 1/0/N:9,1,2,3,4,5,7,6,8,10,11,12,13/rA:20nCCCCCCCCCNNNSHHHHHHH/rB:d1;s1;;s2;d5;d3s6;;s5;d4;d8s10;s4s6s8;s7s8;s1;s2;s3;s4;s9;s9;s9;/rC:;.0051,1.0055,0;.8635,-.5043,0;3.2838,2.1191,0;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;3.2908,.4981,0;.8773,2.5067,0;4.2379,1.8138,0;4.2422,.8118,0;2.6984,1.3061,0;2.6967,-.3194,0;-.4343,-.2478,0;-.4273,1.2566,0;.86,-1.0043,0;3.1272,2.5939,0;.3773,2.5085,0;1.3773,2.5049,0;.8791,3.0067,0;

Duplicates DB02891

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02891.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02891.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02891.sdf

Formula	C₉H₇N₃S
MW	189.23
InChIKey	DQJCHOQLCLEDLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.2524
PSA	58.43
MR	53.336
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.40051
PM7_Total_Energy_ev	-1933.783
PM7_Electronic_Energy_ev	-10842.07914
PM7_Dipole_Debye	7.65298
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	198.1
PM7_COSMO_Volue_cubic_ang	208.89
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	3.178345744680851
OPENEYE_Name	8-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILES	c1cc(c2c(c1)sc3n2cnn3)C
Canonical_SMILES	Cc1cccc2c1n1cnnc1s2
InChI	1/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3
InChI_3D	1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3
AuxInfo	1/0/N:9,1,2,3,4,5,7,6,8,10,11,12,13/rA:20nCCCCCCCCCNNNSHHHHHHH/rB:d1;s1;;s2;d5;d3s6;;s5;d4;d8s10;s4s6s8;s7s8;s1;s2;s3;s4;s9;s9;s9;/rC:;.0051,1.0055,0;.8635,-.5043,0;3.2838,2.1191,0;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;3.2908,.4981,0;.8773,2.5067,0;4.2379,1.8138,0;4.2422,.8118,0;2.6984,1.3061,0;2.6967,-.3194,0;-.4343,-.2478,0;-.4273,1.2566,0;.86,-1.0043,0;3.1272,2.5939,0;.3773,2.5085,0;1.3773,2.5049,0;.8791,3.0067,0;
Duplicates	DB02891
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02891.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02891.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02891.sdf