CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101502_s0_p0 (1590)

Formula C₈H₁₁N₃O₂S

MW 213.25

InChIKey XFGPRANHDJUATD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 1.6303

PSA 70.68

MR 59.0757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.39178

PM7_Total_Energy_ev -2456.77443

PM7_Electronic_Energy_ev -14839.40529

PM7_Dipole_Debye 7.80416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 209.81

PM7_COSMO_Volue_cubic_ang 229.72

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 8.898

PM7_Global_Hardness_ev 4.449

PM7_Global_Softness_ev 0.22476961114857272

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -1.11225

PM7_Electrophilicity_ev 2.8831450887839964

OPENEYE_Name (2~{R},3~{S})-2,3-dimethyl-3,4-dihydropyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide

SMILES c1cncc2c1NC(N(S2(=O)=O)C)C

Canonical_SMILES C[C@H]1Nc2ccncc2S(=O)(=O)N1C

InChI 1/C8H11N3O2S/c1-6-10-7-3-4-9-5-8(7)14(12,13)11(6)2/h3-6,10H,1-2H3

InChI_3D 1S/C8H11N3O2S/c1-6-10-7-3-4-9-5-8(7)14(12,13)11(6)2/h3-6,10H,1-2H3/t6-/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,6,4,5,9,10,11,12,13,14/E:(12,13)/CRV:14.6/rA:25cCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;;s1;s3d4;;s6;;s2d3;s4s6;s6s8;;;s5s11d12d13;s1;s2;s3;s6;s7;s7;s7;s8;s8;s8;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;4.4613,.1679,0;4.995,1.8749,0;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;3.6456,-.474,0;4.3756,.6605,0;4.9539,.2536,0;4.547,-.3247,0;4.746,2.3085,0;5.244,1.4413,0;5.4286,2.1238,0;2.6012,-1.0032,0;

Duplicates CHEMBL101502_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101502_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101502_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101502_s0_p0.sdf

Formula	C₈H₁₁N₃O₂S
MW	213.25
InChIKey	XFGPRANHDJUATD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	1.6303
PSA	70.68
MR	59.0757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.39178
PM7_Total_Energy_ev	-2456.77443
PM7_Electronic_Energy_ev	-14839.40529
PM7_Dipole_Debye	7.80416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	209.81
PM7_COSMO_Volue_cubic_ang	229.72
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	8.898
PM7_Global_Hardness_ev	4.449
PM7_Global_Softness_ev	0.22476961114857272
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-1.11225
PM7_Electrophilicity_ev	2.8831450887839964
OPENEYE_Name	(2~{R},3~{S})-2,3-dimethyl-3,4-dihydropyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cncc2c1NC(N(S2(=O)=O)C)C
Canonical_SMILES	C[C@H]1Nc2ccncc2S(=O)(=O)N1C
InChI	1/C8H11N3O2S/c1-6-10-7-3-4-9-5-8(7)14(12,13)11(6)2/h3-6,10H,1-2H3
InChI_3D	1S/C8H11N3O2S/c1-6-10-7-3-4-9-5-8(7)14(12,13)11(6)2/h3-6,10H,1-2H3/t6-/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,6,4,5,9,10,11,12,13,14/E:(12,13)/CRV:14.6/rA:25cCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;;s1;s3d4;;s6;;s2d3;s4s6;s6s8;;;s5s11d12d13;s1;s2;s3;s6;s7;s7;s7;s8;s8;s8;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;4.4613,.1679,0;4.995,1.8749,0;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;3.6456,-.474,0;4.3756,.6605,0;4.9539,.2536,0;4.547,-.3247,0;4.746,2.3085,0;5.244,1.4413,0;5.4286,2.1238,0;2.6012,-1.0032,0;
Duplicates	CHEMBL101502_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101502_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101502_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101502_s0_p0.sdf