CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102732_p7 (2855)

Formula C₁₂H₁₈N₃O₂S

MW 268.35

InChIKey UMNYUIUYSWTAJY-HWIUIKBENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

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 2.43

logP 2.3638

PSA 71.93

MR 77.0844

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.91552

PM7_Total_Energy_ev -3036.29372

PM7_Electronic_Energy_ev -21679.43743

PM7_Dipole_Debye 13.61939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.931

PM7_LUMO_Energy_ev -5.243

PM7_COSMO_Area_square_ang 267.23

PM7_COSMO_Volue_cubic_ang 300.69

PM7_Electron_Affinity_ev 5.243

PM7_Ionization_Energy_ev 12.931

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -9.087

PM7_Electronigativity_ev 9.087

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 10.74057869406868

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

SMILES c1c[nH+]cc2c1NCN(S2(=O)=O)C3CCCCC3

Canonical_SMILES O=S1(=O)N(CNc2c1c[nH+]cc2)C1CCCCC1

InChI 1/C12H17N3O2S/c16-18(17)12-8-13-7-6-11(12)14-9-15(18)10-4-2-1-3-5-10/h6-8,10,14H,1-5,9H2/p+1/fC12H18N3O2S/h13H/q+1

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

AuxInfo 1/1/N:6,7,8,9,10,1,2,3,11,12,4,5,13,14,15,16,17,18/E:(2,3)(4,5)(16,17)/F:m/E:m/CRV:18.6/rA:36cCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;s6;s6;s7;s8;;s9s10;s2d3;s4s11;s11s12;;;s5s15d16d17;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;6.9733,1.5172,0;6.3294,.7521,0;6.6381,2.4594,0;5.3403,.9309,0;5.6489,2.6382,0;3.4761,-.0036,0;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;7.4076,1.765,0;7.2934,1.1332,0;6.7619,.5011,0;6.1569,.2828,0;6.6407,2.9594,0;7.131,2.5432,0;5.3391,.4309,0;4.8478,.8442,0;5.218,2.8918,0;5.8229,3.107,0;3.9687,.0821,0;3.6456,-.474,0;4.676,2.2599,0;2.6012,-1.0032,0;-.4338,1.2544,0;

Duplicates CHEMBL102732_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102732_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102732_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102732_p7.sdf

Formula	C₁₂H₁₈N₃O₂S
MW	268.35
InChIKey	UMNYUIUYSWTAJY-HWIUIKBENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
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	2.43
logP	2.3638
PSA	71.93
MR	77.0844
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.91552
PM7_Total_Energy_ev	-3036.29372
PM7_Electronic_Energy_ev	-21679.43743
PM7_Dipole_Debye	13.61939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.931
PM7_LUMO_Energy_ev	-5.243
PM7_COSMO_Area_square_ang	267.23
PM7_COSMO_Volue_cubic_ang	300.69
PM7_Electron_Affinity_ev	5.243
PM7_Ionization_Energy_ev	12.931
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-9.087
PM7_Electronigativity_ev	9.087
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	10.74057869406868
OPENEYE_Name	(2~{R})-2-cyclohexyl-3,4-dihydropyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide
SMILES	c1c[nH+]cc2c1NCN(S2(=O)=O)C3CCCCC3
Canonical_SMILES	O=S1(=O)N(CNc2c1c[nH+]cc2)C1CCCCC1
InChI	1/C12H17N3O2S/c16-18(17)12-8-13-7-6-11(12)14-9-15(18)10-4-2-1-3-5-10/h6-8,10,14H,1-5,9H2/p+1/fC12H18N3O2S/h13H/q+1
InChI_3D	1S/C12H17N3O2S/c16-18(17)12-8-13-7-6-11(12)14-9-15(18)10-4-2-1-3-5-10/h6-8,10,14H,1-5,9H2/p+1
AuxInfo	1/1/N:6,7,8,9,10,1,2,3,11,12,4,5,13,14,15,16,17,18/E:(2,3)(4,5)(16,17)/F:m/E:m/CRV:18.6/rA:36cCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;s6;s6;s7;s8;;s9s10;s2d3;s4s11;s11s12;;;s5s15d16d17;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;6.9733,1.5172,0;6.3294,.7521,0;6.6381,2.4594,0;5.3403,.9309,0;5.6489,2.6382,0;3.4761,-.0036,0;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;7.4076,1.765,0;7.2934,1.1332,0;6.7619,.5011,0;6.1569,.2828,0;6.6407,2.9594,0;7.131,2.5432,0;5.3391,.4309,0;4.8478,.8442,0;5.218,2.8918,0;5.8229,3.107,0;3.9687,.0821,0;3.6456,-.474,0;4.676,2.2599,0;2.6012,-1.0032,0;-.4338,1.2544,0;
Duplicates	CHEMBL102732_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102732_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102732_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102732_p7.sdf