CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35086_m1 (11474)

Formula C₆H₅N₂O₃S

MW 185.18

InChIKey FVBQLLGDMXIQEI-FWUHMHKANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 2.22506

PSA 110.33

MR 39.4108

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.15904

PM7_Total_Energy_ev -2229.97013

PM7_Electronic_Energy_ev -10900.22532

PM7_Dipole_Debye 7.45051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.206

PM7_LUMO_Energy_ev -6.554

PM7_COSMO_Area_square_ang 183.29

PM7_COSMO_Volue_cubic_ang 187.91

PM7_Electron_Affinity_ev 6.554

PM7_Ionization_Energy_ev 15.206

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -10.88

PM7_Electronigativity_ev 10.88

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 13.68173832639852

OPENEYE_Name 2-sulfobenzenediazonium

SMILES c1ccc(c(c1)[N+]#N)S(=O)(=O)O

Canonical_SMILES N#[N]c1ccccc1S(=O)(=O)O

InChI 1/C6H4N2O3S/c7-8-5-3-1-2-4-6(5)12(9,10)11/h1-4H/p+1/fC6H5N2O3S/h9H/q+1

InChI_3D 1S/C6H5N2O3S/c7-8-5-3-1-2-4-6(5)12(9,10)11/h1-4H,(H,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(9,10,11)/F:1,2,3,4,5,6,7,8,11,9,10,12/E:(10,11)/CRV:8+1,11-1,12.6/rA:17nCCCCCCNN+OOOSHHHHH/rB:d1;s1;s2;d3;d4s5;;s5t7;;;;s6d9d10s11;s1;s2;s3;s4;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;1.735,2.0001,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,4.2604,0;

Duplicates ChEBI35086_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35086_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35086_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35086_m1.sdf

Formula	C₆H₅N₂O₃S
MW	185.18
InChIKey	FVBQLLGDMXIQEI-FWUHMHKANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	2.22506
PSA	110.33
MR	39.4108
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.15904
PM7_Total_Energy_ev	-2229.97013
PM7_Electronic_Energy_ev	-10900.22532
PM7_Dipole_Debye	7.45051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.206
PM7_LUMO_Energy_ev	-6.554
PM7_COSMO_Area_square_ang	183.29
PM7_COSMO_Volue_cubic_ang	187.91
PM7_Electron_Affinity_ev	6.554
PM7_Ionization_Energy_ev	15.206
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-10.88
PM7_Electronigativity_ev	10.88
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	13.68173832639852
OPENEYE_Name	2-sulfobenzenediazonium
SMILES	c1ccc(c(c1)[N+]#N)S(=O)(=O)O
Canonical_SMILES	N#[N]c1ccccc1S(=O)(=O)O
InChI	1/C6H4N2O3S/c7-8-5-3-1-2-4-6(5)12(9,10)11/h1-4H/p+1/fC6H5N2O3S/h9H/q+1
InChI_3D	1S/C6H5N2O3S/c7-8-5-3-1-2-4-6(5)12(9,10)11/h1-4H,(H,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(9,10,11)/F:1,2,3,4,5,6,7,8,11,9,10,12/E:(10,11)/CRV:8+1,11-1,12.6/rA:17nCCCCCCNN+OOOSHHHHH/rB:d1;s1;s2;d3;d4s5;;s5t7;;;;s6d9d10s11;s1;s2;s3;s4;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;1.735,2.0001,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,4.2604,0;
Duplicates	ChEBI35086_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35086_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35086_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35086_m1.sdf