CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101502_s0_p7 (1591)

Formula C₈H₁₂N₃O₂S

MW 214.26

InChIKey XFGPRANHDJUATD-LQXUALOYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.0494

PSA 71.93

MR 59.9704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.71601

PM7_Total_Energy_ev -2463.58693

PM7_Electronic_Energy_ev -15137.52867

PM7_Dipole_Debye 11.21319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.609

PM7_LUMO_Energy_ev -5.382

PM7_COSMO_Area_square_ang 211.96

PM7_COSMO_Volue_cubic_ang 231.44

PM7_Electron_Affinity_ev 5.382

PM7_Ionization_Energy_ev 13.609

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -9.4955

PM7_Electronigativity_ev 9.4955

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 10.95958675701957

OPENEYE_Name (2~{R},3~{S})-2,3-dimethyl-3,4-dihydropyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide

SMILES c1c[nH+]cc2c1NC(N(S2(=O)=O)C)C

Canonical_SMILES C[C@H]1Nc2cc[nH+]cc2S(=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/p+1/fC8H12N3O2S/h9H/q+1

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/p+1/t6-/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,6,4,5,9,10,11,12,13,14/E:(12,13)/F:m/E:m/CRV:14.6/rA:26cCCCCCCCCN+NNOOSHHHHHHHHHHHH/rB:d1;;s1;s3d4;;s6;;s2d3;s4s6;s6s8;;;s5s11d12d13;s1;s2;s3;s6;s7;s7;s7;s8;s8;s8;s10;s9;/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;-.4338,1.2544,0;

Duplicates CHEMBL101502_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101502_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101502_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101502_s0_p7.sdf

Formula	C₈H₁₂N₃O₂S
MW	214.26
InChIKey	XFGPRANHDJUATD-LQXUALOYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.0494
PSA	71.93
MR	59.9704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.71601
PM7_Total_Energy_ev	-2463.58693
PM7_Electronic_Energy_ev	-15137.52867
PM7_Dipole_Debye	11.21319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.609
PM7_LUMO_Energy_ev	-5.382
PM7_COSMO_Area_square_ang	211.96
PM7_COSMO_Volue_cubic_ang	231.44
PM7_Electron_Affinity_ev	5.382
PM7_Ionization_Energy_ev	13.609
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-9.4955
PM7_Electronigativity_ev	9.4955
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	10.95958675701957
OPENEYE_Name	(2~{R},3~{S})-2,3-dimethyl-3,4-dihydropyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide
SMILES	c1c[nH+]cc2c1NC(N(S2(=O)=O)C)C
Canonical_SMILES	C[C@H]1Nc2cc[nH+]cc2S(=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/p+1/fC8H12N3O2S/h9H/q+1
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/p+1/t6-/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,6,4,5,9,10,11,12,13,14/E:(12,13)/F:m/E:m/CRV:14.6/rA:26cCCCCCCCCN+NNOOSHHHHHHHHHHHH/rB:d1;;s1;s3d4;;s6;;s2d3;s4s6;s6s8;;;s5s11d12d13;s1;s2;s3;s6;s7;s7;s7;s8;s8;s8;s10;s9;/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;-.4338,1.2544,0;
Duplicates	CHEMBL101502_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101502_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101502_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101502_s0_p7.sdf