CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6633_p0 (2961)

Formula C₇H₁₀N₂O₂S

MW 186.23

InChIKey TYMRLRRVMHJFTF-JSGPKCTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP 2.2741

PSA 94.56

MR 45.1098

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.63761

PM7_Total_Energy_ev -2134.32375

PM7_Electronic_Energy_ev -11069.3817

PM7_Dipole_Debye 2.70961

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.965

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 203.04

PM7_COSMO_Volue_cubic_ang 207.76

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 9.965

PM7_Energy_Gap_ev 9.233

PM7_Global_Hardness_ev 4.6165

PM7_Global_Softness_ev 0.21661431820643345

PM7_Chemical_Potential_ev -5.3485

PM7_Electronigativity_ev 5.3485

PM7_Back_Donation_Energy_ev -1.154125

PM7_Electrophilicity_ev 3.098283575219322

OPENEYE_Name 4-(aminomethyl)benzenesulfonamide

SMILES c1cc(ccc1CN)S(=O)(=O)N

Canonical_SMILES NCc1ccc(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)/f/h9H2

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)

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:22nCCCCCCCNNOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;;;;s6s9d10d11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;/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;.433,-2.25,0;-.433,-2.25,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates ChEBI6633_p0;ChEBI31792_m1_p0;ChEBI32165_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6633_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6633_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6633_p0.sdf

Formula	C₇H₁₀N₂O₂S
MW	186.23
InChIKey	TYMRLRRVMHJFTF-JSGPKCTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	2.2741
PSA	94.56
MR	45.1098
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.63761
PM7_Total_Energy_ev	-2134.32375
PM7_Electronic_Energy_ev	-11069.3817
PM7_Dipole_Debye	2.70961
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.965
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	203.04
PM7_COSMO_Volue_cubic_ang	207.76
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	9.965
PM7_Energy_Gap_ev	9.233
PM7_Global_Hardness_ev	4.6165
PM7_Global_Softness_ev	0.21661431820643345
PM7_Chemical_Potential_ev	-5.3485
PM7_Electronigativity_ev	5.3485
PM7_Back_Donation_Energy_ev	-1.154125
PM7_Electrophilicity_ev	3.098283575219322
OPENEYE_Name	4-(aminomethyl)benzenesulfonamide
SMILES	c1cc(ccc1CN)S(=O)(=O)N
Canonical_SMILES	NCc1ccc(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)/f/h9H2
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)
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:22nCCCCCCCNNOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;;;;s6s9d10d11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;/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;.433,-2.25,0;-.433,-2.25,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	ChEBI6633_p0;ChEBI31792_m1_p0;ChEBI32165_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6633_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6633_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6633_p0.sdf