CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34952 (11378)

Formula C₁₅H₁₇N₃O₃S

MW 319.38

InChIKey ZIGMMUKDYCABPW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.4126

PSA 92.67

MR 87.037

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.79573

PM7_Total_Energy_ev -3692.80514

PM7_Electronic_Energy_ev -27237.61283

PM7_Dipole_Debye 3.34633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -1.479

PM7_COSMO_Area_square_ang 319.75

PM7_COSMO_Volue_cubic_ang 363.99

PM7_Electron_Affinity_ev 1.479

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -5.409

PM7_Electronigativity_ev 5.409

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 3.722300381679389

OPENEYE_Name ~{tert}-butyl 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.0^{2,6}]trideca-2(6),3,10,12-tetraene-11-carboxylate

SMILES c1csc2c1-n3cnc(c3CN(C2=O)C)C(=O)OC(C)(C)C

Canonical_SMILES CN1Cc2c(ncn2c2c(C1=O)scc2)C(=O)OC(C)(C)C

InChI 1/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3

InChI_3D 1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3

AuxInfo 1/0/N:11,12,13,14,1,2,10,3,4,7,6,5,8,9,15,16,18,17,19,20,21,22/E:(1,2,3)/rA:39nCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;d6;s5;s6;s7;;;;;s11s12s13;d3s6;s3s4s7;s8s10s14;d8;d9;s9s15;s2s5;s1;s2;s3;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-1.0396,-3.064,0;-2.019,-2.8023,0;1.0708,-3.0611,0;-.4879,-2.2137,0;-1.1263,-1.4261,0;2.0965,-1.7773,0;1.1461,-1.4195,0;-.9097,-.4394,0;2.9316,-1.2271,0;.9159,-.4326,0;4.5427,.8715,0;4.2578,-.5138,0;3.1575,1.1563,0;-.0044,1,0;3.7077,.3213,0;2.0502,-2.7917,0;.5121,-2.2129,0;;-1.6945,.1804,0;3.8255,-1.6752,0;2.8726,-.2289,0;-2.0725,-1.7898,0;-.8602,-3.5307,0;-2.4074,-3.1172,0;.8947,-3.5291,0;1.0239,.0556,0;1.4159,-.4298,0;4.2677,1.289,0;4.8178,.4539,0;4.9603,1.1465,0;4.6754,-.2387,0;3.8403,-.7888,0;4.5329,-.9313,0;2.74,.8813,0;3.575,1.4314,0;2.8824,1.5739,0;-.5043,.9978,0;.4956,1.0022,0;-.0065,1.5,0;

Duplicates ChEBI34952

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34952.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34952.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34952.sdf

Formula	C₁₅H₁₇N₃O₃S
MW	319.38
InChIKey	ZIGMMUKDYCABPW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.4126
PSA	92.67
MR	87.037
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.79573
PM7_Total_Energy_ev	-3692.80514
PM7_Electronic_Energy_ev	-27237.61283
PM7_Dipole_Debye	3.34633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-1.479
PM7_COSMO_Area_square_ang	319.75
PM7_COSMO_Volue_cubic_ang	363.99
PM7_Electron_Affinity_ev	1.479
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-5.409
PM7_Electronigativity_ev	5.409
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	3.722300381679389
OPENEYE_Name	~{tert}-butyl 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.0^{2,6}]trideca-2(6),3,10,12-tetraene-11-carboxylate
SMILES	c1csc2c1-n3cnc(c3CN(C2=O)C)C(=O)OC(C)(C)C
Canonical_SMILES	CN1Cc2c(ncn2c2c(C1=O)scc2)C(=O)OC(C)(C)C
InChI	1/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3
InChI_3D	1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3
AuxInfo	1/0/N:11,12,13,14,1,2,10,3,4,7,6,5,8,9,15,16,18,17,19,20,21,22/E:(1,2,3)/rA:39nCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;d6;s5;s6;s7;;;;;s11s12s13;d3s6;s3s4s7;s8s10s14;d8;d9;s9s15;s2s5;s1;s2;s3;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-1.0396,-3.064,0;-2.019,-2.8023,0;1.0708,-3.0611,0;-.4879,-2.2137,0;-1.1263,-1.4261,0;2.0965,-1.7773,0;1.1461,-1.4195,0;-.9097,-.4394,0;2.9316,-1.2271,0;.9159,-.4326,0;4.5427,.8715,0;4.2578,-.5138,0;3.1575,1.1563,0;-.0044,1,0;3.7077,.3213,0;2.0502,-2.7917,0;.5121,-2.2129,0;;-1.6945,.1804,0;3.8255,-1.6752,0;2.8726,-.2289,0;-2.0725,-1.7898,0;-.8602,-3.5307,0;-2.4074,-3.1172,0;.8947,-3.5291,0;1.0239,.0556,0;1.4159,-.4298,0;4.2677,1.289,0;4.8178,.4539,0;4.9603,1.1465,0;4.6754,-.2387,0;3.8403,-.7888,0;4.5329,-.9313,0;2.74,.8813,0;3.575,1.4314,0;2.8824,1.5739,0;-.5043,.9978,0;.4956,1.0022,0;-.0065,1.5,0;
Duplicates	ChEBI34952
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34952.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34952.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34952.sdf