CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6633_p7 (2962)

Formula C₇H₁₁N₂O₂S

MW 187.24

InChIKey TYMRLRRVMHJFTF-WDJBESJTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP 0.857

PSA 96.18

MR 46.3675

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.8348

PM7_Total_Energy_ev -2140.86179

PM7_Electronic_Energy_ev -11300.98387

PM7_Dipole_Debye 20.82459

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.366

PM7_LUMO_Energy_ev -4.696

PM7_COSMO_Area_square_ang 205.36

PM7_COSMO_Volue_cubic_ang 209.76

PM7_Electron_Affinity_ev 4.696

PM7_Ionization_Energy_ev 13.366

PM7_Energy_Gap_ev 8.67

PM7_Global_Hardness_ev 4.335

PM7_Global_Softness_ev 0.2306805074971165

PM7_Chemical_Potential_ev -9.031

PM7_Electronigativity_ev 9.031

PM7_Back_Donation_Energy_ev -1.08375

PM7_Electrophilicity_ev 9.407031257208766

OPENEYE_Name (4-sulfamoylphenyl)methylammonium

SMILES c1cc(ccc1C[NH3+])S(=O)(=O)N

Canonical_SMILES [NH3+]Cc1ccc(cc1)S(=O)(=O)N

InChI 1/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)/p+1/fC7H11N2O2S/h8H,9H2/q+1

InChI_3D 1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)/p+1

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,10,11,12/E:(1,2)(3,4)(10,11)/F:m/E:m/CRV:12.6/rA:23nCCCCCCCN+NOOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;;;;s6s9d10d11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;-.433,4.2604,0;.433,4.2604,0;0,-2.5,0;

Duplicates ChEBI6633_p7;ChEBI31792_m1_p7;ChEBI32165_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6633_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6633_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6633_p7.sdf

Formula	C₇H₁₁N₂O₂S
MW	187.24
InChIKey	TYMRLRRVMHJFTF-WDJBESJTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	0.857
PSA	96.18
MR	46.3675
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.8348
PM7_Total_Energy_ev	-2140.86179
PM7_Electronic_Energy_ev	-11300.98387
PM7_Dipole_Debye	20.82459
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.366
PM7_LUMO_Energy_ev	-4.696
PM7_COSMO_Area_square_ang	205.36
PM7_COSMO_Volue_cubic_ang	209.76
PM7_Electron_Affinity_ev	4.696
PM7_Ionization_Energy_ev	13.366
PM7_Energy_Gap_ev	8.67
PM7_Global_Hardness_ev	4.335
PM7_Global_Softness_ev	0.2306805074971165
PM7_Chemical_Potential_ev	-9.031
PM7_Electronigativity_ev	9.031
PM7_Back_Donation_Energy_ev	-1.08375
PM7_Electrophilicity_ev	9.407031257208766
OPENEYE_Name	(4-sulfamoylphenyl)methylammonium
SMILES	c1cc(ccc1C[NH3+])S(=O)(=O)N
Canonical_SMILES	[NH3+]Cc1ccc(cc1)S(=O)(=O)N
InChI	1/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)/p+1/fC7H11N2O2S/h8H,9H2/q+1
InChI_3D	1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)/p+1
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,10,11,12/E:(1,2)(3,4)(10,11)/F:m/E:m/CRV:12.6/rA:23nCCCCCCCN+NOOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;;;;s6s9d10d11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;-.433,4.2604,0;.433,4.2604,0;0,-2.5,0;
Duplicates	ChEBI6633_p7;ChEBI31792_m1_p7;ChEBI32165_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6633_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6633_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6633_p7.sdf