CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101371_p7 (1452)

Formula C₁₃H₁₄N₃O₃S₂

MW 324.39

InChIKey ZJNVFBLZPCRQOR-NRSONIRDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.5814

PSA 139.42

MR 81.1998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.43605

PM7_Total_Energy_ev -3574.68451

PM7_Electronic_Energy_ev -23315.75853

PM7_Dipole_Debye 16.19427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.98

PM7_LUMO_Energy_ev -4.223

PM7_COSMO_Area_square_ang 325.51

PM7_COSMO_Volue_cubic_ang 348.73

PM7_Electron_Affinity_ev 4.223

PM7_Ionization_Energy_ev 11.98

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -8.1015

PM7_Electronigativity_ev 8.1015

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 8.461299761505737

OPENEYE_Name 2-pyridylmethyl-[(2-sulfamoylthieno[2,3-b]furan-5-yl)methyl]ammonium

SMILES c1ccnc(c1)C[NH2+]Cc2cc3cc(oc3s2)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1cc2c(o1)sc(c2)C[NH2+]Cc1ccccn1

InChI 1/C13H13N3O3S2/c14-21(17,18)12-6-9-5-11(20-13(9)19-12)8-15-7-10-3-1-2-4-16-10/h1-6,15H,7-8H2,(H2,14,17,18)/p+1/fC13H14N3O3S2/h15H,14H2/q+1

InChI_3D 1S/C13H13N3O3S2/c14-21(17,18)12-6-9-5-11(20-13(9)19-12)8-15-7-10-3-1-2-4-16-10/h1-6,15H,7-8H2,(H2,14,17,18)/p+1

AuxInfo 1/1/N:1,2,3,6,4,5,12,13,7,8,9,11,10,15,16,14,17,18,19,20,21/E:(17,18)/F:m/E:m/CRV:21.6/rA:35nCCCCCCCCCCCCCNNN+OOOSSHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s4s5;d3;d4;d7;d5;s8;s9;d6s8;;s12s13;;;s10s11;s9s10;s11s15d17d18;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;4.4456,4.4924,0;6.101,5.4399,0;-.8675,1.5027,0;5.4299,4.6984,0;.8675,1.5027,0;4.3375,3.4925,0;5.9278,3.8311,0;7.0136,5.0309,0;1.735,2.0001,0;3.47,2.995,0;0,2.0104,0;8.7482,6.0266,0;2.6025,2.4976,0;7.3831,6.396,0;8.3787,4.6615,0;6.9065,4.0365,0;5.2549,3.0808,0;7.8809,5.5287,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.0751,4.8281,0;5.9983,5.9292,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;8.7494,6.5266,0;9.1806,5.7755,0;2.3538,2.9313,0;2.8512,2.0638,0;

Duplicates CHEMBL101371_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101371_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101371_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101371_p7.sdf

Formula	C₁₃H₁₄N₃O₃S₂
MW	324.39
InChIKey	ZJNVFBLZPCRQOR-NRSONIRDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.5814
PSA	139.42
MR	81.1998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.43605
PM7_Total_Energy_ev	-3574.68451
PM7_Electronic_Energy_ev	-23315.75853
PM7_Dipole_Debye	16.19427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.98
PM7_LUMO_Energy_ev	-4.223
PM7_COSMO_Area_square_ang	325.51
PM7_COSMO_Volue_cubic_ang	348.73
PM7_Electron_Affinity_ev	4.223
PM7_Ionization_Energy_ev	11.98
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-8.1015
PM7_Electronigativity_ev	8.1015
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	8.461299761505737
OPENEYE_Name	2-pyridylmethyl-[(2-sulfamoylthieno[2,3-b]furan-5-yl)methyl]ammonium
SMILES	c1ccnc(c1)C[NH2+]Cc2cc3cc(oc3s2)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1cc2c(o1)sc(c2)C[NH2+]Cc1ccccn1
InChI	1/C13H13N3O3S2/c14-21(17,18)12-6-9-5-11(20-13(9)19-12)8-15-7-10-3-1-2-4-16-10/h1-6,15H,7-8H2,(H2,14,17,18)/p+1/fC13H14N3O3S2/h15H,14H2/q+1
InChI_3D	1S/C13H13N3O3S2/c14-21(17,18)12-6-9-5-11(20-13(9)19-12)8-15-7-10-3-1-2-4-16-10/h1-6,15H,7-8H2,(H2,14,17,18)/p+1
AuxInfo	1/1/N:1,2,3,6,4,5,12,13,7,8,9,11,10,15,16,14,17,18,19,20,21/E:(17,18)/F:m/E:m/CRV:21.6/rA:35nCCCCCCCCCCCCCNNN+OOOSSHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s4s5;d3;d4;d7;d5;s8;s9;d6s8;;s12s13;;;s10s11;s9s10;s11s15d17d18;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;4.4456,4.4924,0;6.101,5.4399,0;-.8675,1.5027,0;5.4299,4.6984,0;.8675,1.5027,0;4.3375,3.4925,0;5.9278,3.8311,0;7.0136,5.0309,0;1.735,2.0001,0;3.47,2.995,0;0,2.0104,0;8.7482,6.0266,0;2.6025,2.4976,0;7.3831,6.396,0;8.3787,4.6615,0;6.9065,4.0365,0;5.2549,3.0808,0;7.8809,5.5287,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.0751,4.8281,0;5.9983,5.9292,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;8.7494,6.5266,0;9.1806,5.7755,0;2.3538,2.9313,0;2.8512,2.0638,0;
Duplicates	CHEMBL101371_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101371_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101371_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101371_p7.sdf