CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194974_p7 (108168)

Formula C₇H₁₄N₃O₂S

MW 204.27

InChIKey OBAIQRBLSRFFNG-XFLLHVPQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 1.2738

PSA 66.48

MR 50.2147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.08515

PM7_Total_Energy_ev -2367.67654

PM7_Electronic_Energy_ev -13928.25788

PM7_Dipole_Debye 10.87009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.013

PM7_LUMO_Energy_ev -4.471

PM7_COSMO_Area_square_ang 224.24

PM7_COSMO_Volue_cubic_ang 240.02

PM7_Electron_Affinity_ev 4.471

PM7_Ionization_Energy_ev 13.013

PM7_Energy_Gap_ev 8.542

PM7_Global_Hardness_ev 4.271

PM7_Global_Softness_ev 0.23413720440177943

PM7_Chemical_Potential_ev -8.742

PM7_Electronigativity_ev 8.742

PM7_Back_Donation_Energy_ev -1.06775

PM7_Electrophilicity_ev 8.946682744088035

OPENEYE_Name ~{N},~{N},1,2-tetramethylimidazol-3-ium-4-sulfonamide

SMILES c1c([nH+]c(n1C)C)S(=O)(=O)N(C)C

Canonical_SMILES Cn1cc([nH]c1C)S(=O)(=O)N(C)C

InChI 1/C7H13N3O2S/c1-6-8-7(5-10(6)4)13(11,12)9(2)3/h5H,1-4H3/p+1/fC7H14N3O2S/h8H/q+1

InChI_3D 1S/C7H14N3O2S/c1-6-8-7(5-10(6)4)13(11,12)9(2)3/h5,8H,1-4H3

AuxInfo 1/1/N:4,6,7,5,1,3,2,8,10,9,11,12,13/E:(2,3)(11,12)/F:m/E:m/CRV:13.6/rA:27nCCCCCCCN+NNOOSHHHHHHHHHHHHHH/rB:d1;;s3;;;;s2d3;s1s3s5;s6s7;;;s2s10d11d12;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;1.5883,-.8097,0;-2.9517,.8998,0;-2.4171,2.5473,0;.5007,1.5426,0;1.0014,0,0;-2.2089,1.5692,0;-1.5663,.3094,0;-.949,2.2117,0;-1.2577,1.2606,0;-.2944,-.4041,0;2.4184,.7839,0;2.1107,1.7354,0;2.7403,1.4135,0;1.9931,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2145,0;-2.617,.5283,0;-3.2864,1.2712,0;-3.3232,.5651,0;-2.9062,2.4431,0;-1.9281,2.6514,0;-2.5213,3.0363,0;.4999,2.0426,0;

Duplicates ChEBI194974_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194974_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194974_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194974_p7.sdf

Formula	C₇H₁₄N₃O₂S
MW	204.27
InChIKey	OBAIQRBLSRFFNG-XFLLHVPQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	1.2738
PSA	66.48
MR	50.2147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.08515
PM7_Total_Energy_ev	-2367.67654
PM7_Electronic_Energy_ev	-13928.25788
PM7_Dipole_Debye	10.87009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.013
PM7_LUMO_Energy_ev	-4.471
PM7_COSMO_Area_square_ang	224.24
PM7_COSMO_Volue_cubic_ang	240.02
PM7_Electron_Affinity_ev	4.471
PM7_Ionization_Energy_ev	13.013
PM7_Energy_Gap_ev	8.542
PM7_Global_Hardness_ev	4.271
PM7_Global_Softness_ev	0.23413720440177943
PM7_Chemical_Potential_ev	-8.742
PM7_Electronigativity_ev	8.742
PM7_Back_Donation_Energy_ev	-1.06775
PM7_Electrophilicity_ev	8.946682744088035
OPENEYE_Name	~{N},~{N},1,2-tetramethylimidazol-3-ium-4-sulfonamide
SMILES	c1c([nH+]c(n1C)C)S(=O)(=O)N(C)C
Canonical_SMILES	Cn1cc([nH]c1C)S(=O)(=O)N(C)C
InChI	1/C7H13N3O2S/c1-6-8-7(5-10(6)4)13(11,12)9(2)3/h5H,1-4H3/p+1/fC7H14N3O2S/h8H/q+1
InChI_3D	1S/C7H14N3O2S/c1-6-8-7(5-10(6)4)13(11,12)9(2)3/h5,8H,1-4H3
AuxInfo	1/1/N:4,6,7,5,1,3,2,8,10,9,11,12,13/E:(2,3)(11,12)/F:m/E:m/CRV:13.6/rA:27nCCCCCCCN+NNOOSHHHHHHHHHHHHHH/rB:d1;;s3;;;;s2d3;s1s3s5;s6s7;;;s2s10d11d12;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;1.5883,-.8097,0;-2.9517,.8998,0;-2.4171,2.5473,0;.5007,1.5426,0;1.0014,0,0;-2.2089,1.5692,0;-1.5663,.3094,0;-.949,2.2117,0;-1.2577,1.2606,0;-.2944,-.4041,0;2.4184,.7839,0;2.1107,1.7354,0;2.7403,1.4135,0;1.9931,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2145,0;-2.617,.5283,0;-3.2864,1.2712,0;-3.3232,.5651,0;-2.9062,2.4431,0;-1.9281,2.6514,0;-2.5213,3.0363,0;.4999,2.0426,0;
Duplicates	ChEBI194974_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194974_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194974_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194974_p7.sdf