CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107984_t0 (8544)

Formula C₉H₁₂N₂O₇S₂

MW 324.32

InChIKey QQQVGFJTVPMUPD-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.56

logP 2.6748

PSA 180.95

MR 68.5477

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.08521

PM7_Total_Energy_ev -4056.82208

PM7_Electronic_Energy_ev -25653.87387

PM7_Dipole_Debye 9.19515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.906

PM7_LUMO_Energy_ev -2.001

PM7_COSMO_Area_square_ang 295.24

PM7_COSMO_Volue_cubic_ang 323.35

PM7_Electron_Affinity_ev 2.001

PM7_Ionization_Energy_ev 10.906

PM7_Energy_Gap_ev 8.905

PM7_Global_Hardness_ev 4.4525

PM7_Global_Softness_ev 0.22459292532285233

PM7_Chemical_Potential_ev -6.4535

PM7_Electronigativity_ev 6.4535

PM7_Back_Donation_Energy_ev -1.113125

PM7_Electrophilicity_ev 4.676885148792813

OPENEYE_Name 4-(3-hydroxypropylsulfonyl)-3-nitro-benzenesulfonamide

SMILES c1cc(c(cc1S(=O)(=O)N)[N+](=O)[O-])S(=O)(=O)CCCO

Canonical_SMILES OCCCS(=O)(=O)c1ccc(cc1[N](=O)O)S(=O)(=O)N

InChI 1/C9H12N2O7S2/c10-20(17,18)7-2-3-9(8(6-7)11(13)14)19(15,16)5-1-4-12/h2-3,6,12H,1,4-5H2,(H2,10,17,18)/f/h10H2

InChI_3D 1S/C9H13N2O7S2/c10-20(17,18)7-2-3-9(8(6-7)11(13)14)19(15,16)5-1-4-12/h2-3,6,12H,1,4-5H2,(H,13,14)(H2,10,17,18)

AuxInfo 1/1/N:7,1,2,8,9,3,5,4,6,10,11,18,12,13,14,15,16,17,19,20/E:(13,14)(15,16)(17,18)/F:m/E:m/CRV:11.5,19.6,20.6/rA:32nCCCCCCCCCNN+O-OOOOOOSSHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s7;;s4;s11;d11;;;;;s8;s6s9d14d15;s5s10d16d17;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;0,-2,0;2.3856,2.3732,0;2.3886,3.3732,0;3.2502,1.8707,0;-1,3.0104,0;1,3.0104,0;1,-1,0;-1,-1,0;0,7.0104,0;0,3.0104,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,4.0104,0;-.5,4.0104,0;.433,-2.25,0;-.433,-2.25,0;-.433,7.2604,0;

Duplicates CHEMBL107984_t0;CHEMBL107984_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107984_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107984_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107984_t0.sdf

Formula	C₉H₁₂N₂O₇S₂
MW	324.32
InChIKey	QQQVGFJTVPMUPD-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.56
logP	2.6748
PSA	180.95
MR	68.5477
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.08521
PM7_Total_Energy_ev	-4056.82208
PM7_Electronic_Energy_ev	-25653.87387
PM7_Dipole_Debye	9.19515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.906
PM7_LUMO_Energy_ev	-2.001
PM7_COSMO_Area_square_ang	295.24
PM7_COSMO_Volue_cubic_ang	323.35
PM7_Electron_Affinity_ev	2.001
PM7_Ionization_Energy_ev	10.906
PM7_Energy_Gap_ev	8.905
PM7_Global_Hardness_ev	4.4525
PM7_Global_Softness_ev	0.22459292532285233
PM7_Chemical_Potential_ev	-6.4535
PM7_Electronigativity_ev	6.4535
PM7_Back_Donation_Energy_ev	-1.113125
PM7_Electrophilicity_ev	4.676885148792813
OPENEYE_Name	4-(3-hydroxypropylsulfonyl)-3-nitro-benzenesulfonamide
SMILES	c1cc(c(cc1S(=O)(=O)N)[N+](=O)[O-])S(=O)(=O)CCCO
Canonical_SMILES	OCCCS(=O)(=O)c1ccc(cc1[N](=O)O)S(=O)(=O)N
InChI	1/C9H12N2O7S2/c10-20(17,18)7-2-3-9(8(6-7)11(13)14)19(15,16)5-1-4-12/h2-3,6,12H,1,4-5H2,(H2,10,17,18)/f/h10H2
InChI_3D	1S/C9H13N2O7S2/c10-20(17,18)7-2-3-9(8(6-7)11(13)14)19(15,16)5-1-4-12/h2-3,6,12H,1,4-5H2,(H,13,14)(H2,10,17,18)
AuxInfo	1/1/N:7,1,2,8,9,3,5,4,6,10,11,18,12,13,14,15,16,17,19,20/E:(13,14)(15,16)(17,18)/F:m/E:m/CRV:11.5,19.6,20.6/rA:32nCCCCCCCCCNN+O-OOOOOOSSHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s7;;s4;s11;d11;;;;;s8;s6s9d14d15;s5s10d16d17;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;0,-2,0;2.3856,2.3732,0;2.3886,3.3732,0;3.2502,1.8707,0;-1,3.0104,0;1,3.0104,0;1,-1,0;-1,-1,0;0,7.0104,0;0,3.0104,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,4.0104,0;-.5,4.0104,0;.433,-2.25,0;-.433,-2.25,0;-.433,7.2604,0;
Duplicates	CHEMBL107984_t0;CHEMBL107984_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107984_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107984_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107984_t0.sdf