CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107775_p7_t0 (8318)

Formula C₁₂H₁₇N₄O₂S

MW 281.35

InChIKey XYSVCJNMRCCTJS-NXQWXQRLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 1.9385

PSA 93.08

MR 80.0861

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.4794

PM7_Total_Energy_ev -3208.49109

PM7_Electronic_Energy_ev -22415.29983

PM7_Dipole_Debye 16.81528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.831

PM7_LUMO_Energy_ev -5.692

PM7_COSMO_Area_square_ang 284.66

PM7_COSMO_Volue_cubic_ang 313.31

PM7_Electron_Affinity_ev 5.692

PM7_Ionization_Energy_ev 12.831

PM7_Energy_Gap_ev 7.139

PM7_Global_Hardness_ev 3.5695

PM7_Global_Softness_ev 0.28015128169211373

PM7_Chemical_Potential_ev -9.2615

PM7_Electronigativity_ev 9.2615

PM7_Back_Donation_Energy_ev -0.892375

PM7_Electrophilicity_ev 12.015041637484241

OPENEYE_Name ~{N}-cyclohexyl-1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium-3-amine

SMILES c1c[nH+]cc2c1NC(=NS2(=O)=O)NC3CCCCC3

Canonical_SMILES O=S1(=O)N=C(NC2CCCCC2)Nc2c1c[nH+]cc2

InChI 1/C12H16N4O2S/c17-19(18)11-8-13-7-6-10(11)15-12(16-19)14-9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,14,15,16)/p+1/fC12H17N4O2S/h13-15H/q+1

InChI_3D 1S/C12H16N4O2S/c17-19(18)11-8-13-7-6-10(11)15-12(16-19)14-9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,14,15,16)/p+1

AuxInfo 1/1/N:7,8,9,10,11,1,2,3,12,4,5,6,13,16,15,14,17,18,19/E:(2,3)(4,5)(17,18)/F:m/E:m/CRV:19.6/rA:36nCCCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s7;s8;s9;s10s11;s2d3;d6;s4s6;s6s12;;;s5s14d17d18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;7.8369,.0067,0;7.1927,-.7582,0;7.5019,.949,0;6.2036,-.5791,0;6.5128,1.1282,0;5.8587,.365,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;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;8.2713,.2543,0;8.1569,-.3775,0;7.6251,-1.0094,0;7.02,-1.2274,0;7.5048,1.449,0;7.9949,1.0326,0;6.2023,-1.0791,0;5.7112,-.6655,0;6.082,1.3819,0;6.687,1.5969,0;5.5398,.7502,0;2.6012,-1.0032,0;4.3394,-1.0059,0;-.4338,1.2544,0;

Duplicates CHEMBL107775_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107775_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107775_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107775_p7_t0.sdf

Formula	C₁₂H₁₇N₄O₂S
MW	281.35
InChIKey	XYSVCJNMRCCTJS-NXQWXQRLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	1.9385
PSA	93.08
MR	80.0861
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.4794
PM7_Total_Energy_ev	-3208.49109
PM7_Electronic_Energy_ev	-22415.29983
PM7_Dipole_Debye	16.81528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.831
PM7_LUMO_Energy_ev	-5.692
PM7_COSMO_Area_square_ang	284.66
PM7_COSMO_Volue_cubic_ang	313.31
PM7_Electron_Affinity_ev	5.692
PM7_Ionization_Energy_ev	12.831
PM7_Energy_Gap_ev	7.139
PM7_Global_Hardness_ev	3.5695
PM7_Global_Softness_ev	0.28015128169211373
PM7_Chemical_Potential_ev	-9.2615
PM7_Electronigativity_ev	9.2615
PM7_Back_Donation_Energy_ev	-0.892375
PM7_Electrophilicity_ev	12.015041637484241
OPENEYE_Name	~{N}-cyclohexyl-1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium-3-amine
SMILES	c1c[nH+]cc2c1NC(=NS2(=O)=O)NC3CCCCC3
Canonical_SMILES	O=S1(=O)N=C(NC2CCCCC2)Nc2c1c[nH+]cc2
InChI	1/C12H16N4O2S/c17-19(18)11-8-13-7-6-10(11)15-12(16-19)14-9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,14,15,16)/p+1/fC12H17N4O2S/h13-15H/q+1
InChI_3D	1S/C12H16N4O2S/c17-19(18)11-8-13-7-6-10(11)15-12(16-19)14-9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,14,15,16)/p+1
AuxInfo	1/1/N:7,8,9,10,11,1,2,3,12,4,5,6,13,16,15,14,17,18,19/E:(2,3)(4,5)(17,18)/F:m/E:m/CRV:19.6/rA:36nCCCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s7;s8;s9;s10s11;s2d3;d6;s4s6;s6s12;;;s5s14d17d18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;7.8369,.0067,0;7.1927,-.7582,0;7.5019,.949,0;6.2036,-.5791,0;6.5128,1.1282,0;5.8587,.365,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;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;8.2713,.2543,0;8.1569,-.3775,0;7.6251,-1.0094,0;7.02,-1.2274,0;7.5048,1.449,0;7.9949,1.0326,0;6.2023,-1.0791,0;5.7112,-.6655,0;6.082,1.3819,0;6.687,1.5969,0;5.5398,.7502,0;2.6012,-1.0032,0;4.3394,-1.0059,0;-.4338,1.2544,0;
Duplicates	CHEMBL107775_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107775_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107775_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107775_p7_t0.sdf