CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109545_p0_t1 (10259)

Formula C₁₅H₂₄N₅O₄S

MW 370.45

InChIKey BVFNCEOCCNHVJS-KMWQEQSCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 3.6659

PSA 138.57

MR 97.1078

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.9148

PM7_Total_Energy_ev -4445.87739

PM7_Electronic_Energy_ev -36670.50239

PM7_Dipole_Debye 19.23799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.689

PM7_LUMO_Energy_ev -5.452

PM7_COSMO_Area_square_ang 351.04

PM7_COSMO_Volue_cubic_ang 431.57

PM7_Electron_Affinity_ev 5.452

PM7_Ionization_Energy_ev 11.689

PM7_Energy_Gap_ev 6.237

PM7_Global_Hardness_ev 3.1185

PM7_Global_Softness_ev 0.320666987333654

PM7_Chemical_Potential_ev -8.5705

PM7_Electronigativity_ev 8.5705

PM7_Back_Donation_Energy_ev -0.779625

PM7_Electrophilicity_ev 11.777051507134841

OPENEYE_Name 4-(cyclopentylamino)-~{N}-[(~{E})-1-(isopropylamino)-2-nitro-vinyl]pyridin-1-ium-3-sulfonamide

SMILES c1c[nH+]cc(c1NC2CCCC2)S(=O)(=O)NC(=CN(=O)=O)NC(C)C

Canonical_SMILES CC(N/C(=CN(=O)=O)/NS(=O)(=O)c1c[nH+]ccc1NC1CCCC1)C

InChI 1/C15H23N5O4S/c1-11(2)17-15(10-20(21)22)19-25(23,24)14-9-16-8-7-13(14)18-12-5-3-4-6-12/h7-12,17,19H,3-6H2,1-2H3,(H,16,18)/p+1/fC15H24N5O4S/h16,18H/q+1

InChI_3D 1S/C15H23N5O4S/c1-11(2)17-15(10-20(21)22)19-25(23,24)14-9-16-8-7-13(14)18-12-5-3-4-6-12/h7-12,17,19H,3-6H2,1-2H3,(H,16,18)/p+1/b15-10+

AuxInfo 1/1/N:13,14,8,9,10,11,1,2,3,6,15,12,4,5,7,16,18,17,19,20,21,22,23,24,25/E:(1,2)(3,4)(5,6)(21,22)(23,24)/F:m/E:m/CRV:20.5,25.6/rA:49nCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;w6;;s8;s8;s9;s10s11;;;s13s14;s2d3;s4s12;s7s15;s7;s6;d20;d20;;;s5s19d23d24;s1;s2;s3;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;4.3301,-.5075,0;3.4648,-.0063,0;-1.5152,-4.2426,0;-2.4683,-3.9347,0;-.9261,-3.4328,0;-2.4681,-2.9302,0;-1.5155,-2.625,0;3.8343,2.3592,0;5.1998,1.9912,0;4.333,1.4925,0;0,2.0104,0;0,-1.75,0;3.4663,.9937,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4619,-2.0063,0;5.194,-2.0088,0;1.2315,-.8691,0;2.2341,.8615,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7635,-.2582,0;-1.7182,-4.6996,0;-1.0822,-4.4926,0;-2.9656,-3.8826,0;-2.5718,-4.4239,0;-.5544,-3.7673,0;-.5549,-3.0979,0;-2.5707,-2.4409,0;-2.9654,-2.9817,0;-1.718,-2.1678,0;3.4009,2.1099,0;4.2677,2.6086,0;3.5849,2.7926,0;5.4492,1.5578,0;4.9504,2.4246,0;5.6332,2.2406,0;4.5824,1.0591,0;0,2.5104,0;.433,-2,0;3.0336,1.2444,0;2.5974,-1.005,0;

Duplicates CHEMBL109545_p0_t1;CHEMBL109545_p7_t0;CHEMBL109545_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109545_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109545_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109545_p0_t1.sdf

Formula	C₁₅H₂₄N₅O₄S
MW	370.45
InChIKey	BVFNCEOCCNHVJS-KMWQEQSCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	3.6659
PSA	138.57
MR	97.1078
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.9148
PM7_Total_Energy_ev	-4445.87739
PM7_Electronic_Energy_ev	-36670.50239
PM7_Dipole_Debye	19.23799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.689
PM7_LUMO_Energy_ev	-5.452
PM7_COSMO_Area_square_ang	351.04
PM7_COSMO_Volue_cubic_ang	431.57
PM7_Electron_Affinity_ev	5.452
PM7_Ionization_Energy_ev	11.689
PM7_Energy_Gap_ev	6.237
PM7_Global_Hardness_ev	3.1185
PM7_Global_Softness_ev	0.320666987333654
PM7_Chemical_Potential_ev	-8.5705
PM7_Electronigativity_ev	8.5705
PM7_Back_Donation_Energy_ev	-0.779625
PM7_Electrophilicity_ev	11.777051507134841
OPENEYE_Name	4-(cyclopentylamino)-~{N}-[(~{E})-1-(isopropylamino)-2-nitro-vinyl]pyridin-1-ium-3-sulfonamide
SMILES	c1c[nH+]cc(c1NC2CCCC2)S(=O)(=O)NC(=CN(=O)=O)NC(C)C
Canonical_SMILES	CC(N/C(=CN(=O)=O)/NS(=O)(=O)c1c[nH+]ccc1NC1CCCC1)C
InChI	1/C15H23N5O4S/c1-11(2)17-15(10-20(21)22)19-25(23,24)14-9-16-8-7-13(14)18-12-5-3-4-6-12/h7-12,17,19H,3-6H2,1-2H3,(H,16,18)/p+1/fC15H24N5O4S/h16,18H/q+1
InChI_3D	1S/C15H23N5O4S/c1-11(2)17-15(10-20(21)22)19-25(23,24)14-9-16-8-7-13(14)18-12-5-3-4-6-12/h7-12,17,19H,3-6H2,1-2H3,(H,16,18)/p+1/b15-10+
AuxInfo	1/1/N:13,14,8,9,10,11,1,2,3,6,15,12,4,5,7,16,18,17,19,20,21,22,23,24,25/E:(1,2)(3,4)(5,6)(21,22)(23,24)/F:m/E:m/CRV:20.5,25.6/rA:49nCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;w6;;s8;s8;s9;s10s11;;;s13s14;s2d3;s4s12;s7s15;s7;s6;d20;d20;;;s5s19d23d24;s1;s2;s3;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;4.3301,-.5075,0;3.4648,-.0063,0;-1.5152,-4.2426,0;-2.4683,-3.9347,0;-.9261,-3.4328,0;-2.4681,-2.9302,0;-1.5155,-2.625,0;3.8343,2.3592,0;5.1998,1.9912,0;4.333,1.4925,0;0,2.0104,0;0,-1.75,0;3.4663,.9937,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4619,-2.0063,0;5.194,-2.0088,0;1.2315,-.8691,0;2.2341,.8615,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7635,-.2582,0;-1.7182,-4.6996,0;-1.0822,-4.4926,0;-2.9656,-3.8826,0;-2.5718,-4.4239,0;-.5544,-3.7673,0;-.5549,-3.0979,0;-2.5707,-2.4409,0;-2.9654,-2.9817,0;-1.718,-2.1678,0;3.4009,2.1099,0;4.2677,2.6086,0;3.5849,2.7926,0;5.4492,1.5578,0;4.9504,2.4246,0;5.6332,2.2406,0;4.5824,1.0591,0;0,2.5104,0;.433,-2,0;3.0336,1.2444,0;2.5974,-1.005,0;
Duplicates	CHEMBL109545_p0_t1;CHEMBL109545_p7_t0;CHEMBL109545_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109545_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109545_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109545_p0_t1.sdf