CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101649_s0_p0 (1761)

Formula C₁₂H₁₇N₃O₂S

MW 267.35

InChIKey BZUXTTKZBCVJRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

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 1.93

logP 3.2394

PSA 79.47

MR 76.0954

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.59271

PM7_Total_Energy_ev -3029.5444

PM7_Electronic_Energy_ev -21177.77721

PM7_Dipole_Debye 7.81546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.649

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 267.84

PM7_COSMO_Volue_cubic_ang 299.43

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 9.649

PM7_Energy_Gap_ev 8.943

PM7_Global_Hardness_ev 4.4715

PM7_Global_Softness_ev 0.22363860002236385

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -1.117875

PM7_Electrophilicity_ev 2.9974847646203733

OPENEYE_Name (3~{S})-3-cyclohexyl-3,4-dihydro-2~{H}-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide

SMILES c1cncc2c1NC(NS2(=O)=O)C3CCCCC3

Canonical_SMILES O=S1(=O)N[C@H](Nc2c1cncc2)C1CCCCC1

InChI 1/C12H17N3O2S/c16-18(17)11-8-13-7-6-10(11)14-12(15-18)9-4-2-1-3-5-9/h6-9,12,14-15H,1-5H2

InChI_3D 1S/C12H17N3O2S/c16-18(17)11-8-13-7-6-10(11)14-12(15-18)9-4-2-1-3-5-9/h6-9,12,14-15H,1-5H2/t12-/m0/s1

AuxInfo 1/0/N:6,7,8,9,10,1,2,3,11,4,5,12,13,14,15,16,17,18/E:(2,3)(4,5)(16,17)/CRV:18.6/rA:35cCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;s6;s6;s7;s8;s9s10;s11;s2d3;s4s12;s12;;;s5s15d16d17;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s15;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;6.937,-.716,0;6.0703,-1.2149,0;6.9441,.284,0;5.2019,-.7087,0;6.0757,.7902,0;5.2002,.2965,0;3.4761,-.0036,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;7.4299,-.6317,0;7.1065,-1.1864,0;6.3909,-1.5986,0;5.7477,-1.5969,0;7.1175,.753,0;7.436,.1942,0;5.0299,-1.1781,0;4.7095,-.6217,0;5.7574,1.1759,0;6.3994,1.1713,0;5.0321,.7674,0;3.6456,-.474,0;2.6012,-1.0032,0;3.911,1.2524,0;

Duplicates CHEMBL101649_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101649_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101649_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101649_s0_p0.sdf

Formula	C₁₂H₁₇N₃O₂S
MW	267.35
InChIKey	BZUXTTKZBCVJRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
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	1.93
logP	3.2394
PSA	79.47
MR	76.0954
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.59271
PM7_Total_Energy_ev	-3029.5444
PM7_Electronic_Energy_ev	-21177.77721
PM7_Dipole_Debye	7.81546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.649
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	267.84
PM7_COSMO_Volue_cubic_ang	299.43
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	9.649
PM7_Energy_Gap_ev	8.943
PM7_Global_Hardness_ev	4.4715
PM7_Global_Softness_ev	0.22363860002236385
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-1.117875
PM7_Electrophilicity_ev	2.9974847646203733
OPENEYE_Name	(3~{S})-3-cyclohexyl-3,4-dihydro-2~{H}-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cncc2c1NC(NS2(=O)=O)C3CCCCC3
Canonical_SMILES	O=S1(=O)N[C@H](Nc2c1cncc2)C1CCCCC1
InChI	1/C12H17N3O2S/c16-18(17)11-8-13-7-6-10(11)14-12(15-18)9-4-2-1-3-5-9/h6-9,12,14-15H,1-5H2
InChI_3D	1S/C12H17N3O2S/c16-18(17)11-8-13-7-6-10(11)14-12(15-18)9-4-2-1-3-5-9/h6-9,12,14-15H,1-5H2/t12-/m0/s1
AuxInfo	1/0/N:6,7,8,9,10,1,2,3,11,4,5,12,13,14,15,16,17,18/E:(2,3)(4,5)(16,17)/CRV:18.6/rA:35cCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;s6;s6;s7;s8;s9s10;s11;s2d3;s4s12;s12;;;s5s15d16d17;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s15;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;6.937,-.716,0;6.0703,-1.2149,0;6.9441,.284,0;5.2019,-.7087,0;6.0757,.7902,0;5.2002,.2965,0;3.4761,-.0036,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;7.4299,-.6317,0;7.1065,-1.1864,0;6.3909,-1.5986,0;5.7477,-1.5969,0;7.1175,.753,0;7.436,.1942,0;5.0299,-1.1781,0;4.7095,-.6217,0;5.7574,1.1759,0;6.3994,1.1713,0;5.0321,.7674,0;3.6456,-.474,0;2.6012,-1.0032,0;3.911,1.2524,0;
Duplicates	CHEMBL101649_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101649_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101649_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101649_s0_p0.sdf