CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188589 (102897)

Formula C₇H₁₀N₂O₃S

MW 202.23

InChIKey UIWFWZLAICURGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 2.0192

PSA 89.8

MR 46.7301

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.59871

PM7_Total_Energy_ev -2428.47031

PM7_Electronic_Energy_ev -12822.91137

PM7_Dipole_Debye 4.26304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.696

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 213.43

PM7_COSMO_Volue_cubic_ang 220.74

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 9.696

PM7_Energy_Gap_ev 9.212

PM7_Global_Hardness_ev 4.606

PM7_Global_Softness_ev 0.21710811984368214

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.1515

PM7_Electrophilicity_ev 2.812429439861051

OPENEYE_Name 4-methoxybenzenesulfonohydrazide

SMILES c1cc(ccc1OC)S(=O)(=O)NN

Canonical_SMILES NNS(=O)(=O)c1ccc(cc1)OC

InChI 1/C7H10N2O3S/c1-12-6-2-4-7(5-3-6)13(10,11)9-8/h2-5,9H,8H2,1H3

InChI_3D 1S/C7H10N2O3S/c1-12-6-2-4-7(5-3-6)13(10,11)9-8/h2-5,9H,8H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,11,12,13/E:(2,3)(4,5)(10,11)/CRV:13.6/rA:23nCCCCCCCNNOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;;s5s7;s6s9d10d11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;.866,4.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.299,4.2604,0;.866,5.0104,0;-.433,4.2604,0;

Duplicates ChEBI188589

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188589.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188589.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188589.sdf

Formula	C₇H₁₀N₂O₃S
MW	202.23
InChIKey	UIWFWZLAICURGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	2.0192
PSA	89.8
MR	46.7301
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.59871
PM7_Total_Energy_ev	-2428.47031
PM7_Electronic_Energy_ev	-12822.91137
PM7_Dipole_Debye	4.26304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.696
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	213.43
PM7_COSMO_Volue_cubic_ang	220.74
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	9.696
PM7_Energy_Gap_ev	9.212
PM7_Global_Hardness_ev	4.606
PM7_Global_Softness_ev	0.21710811984368214
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.1515
PM7_Electrophilicity_ev	2.812429439861051
OPENEYE_Name	4-methoxybenzenesulfonohydrazide
SMILES	c1cc(ccc1OC)S(=O)(=O)NN
Canonical_SMILES	NNS(=O)(=O)c1ccc(cc1)OC
InChI	1/C7H10N2O3S/c1-12-6-2-4-7(5-3-6)13(10,11)9-8/h2-5,9H,8H2,1H3
InChI_3D	1S/C7H10N2O3S/c1-12-6-2-4-7(5-3-6)13(10,11)9-8/h2-5,9H,8H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,11,12,13/E:(2,3)(4,5)(10,11)/CRV:13.6/rA:23nCCCCCCCNNOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;;s5s7;s6s9d10d11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;.866,4.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.299,4.2604,0;.866,5.0104,0;-.433,4.2604,0;
Duplicates	ChEBI188589
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188589.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188589.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188589.sdf