CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194293 (107561)

Formula C₉H₁₀ClN₃O₂S

MW 259.71

InChIKey DNMYCTLTLUHRRT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 3.16708

PSA 104.36

MR 61.1151

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.57877

PM7_Total_Energy_ev -2832.59245

PM7_Electronic_Energy_ev -16543.47452

PM7_Dipole_Debye 7.67951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 259.15

PM7_COSMO_Volue_cubic_ang 279.98

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 3.2100078125

OPENEYE_Name 3-amino-4-chloro-~{N}-(2-cyanoethyl)benzenesulfonamide

SMILES C(#N)CCNS(=O)(=O)c1ccc(c(c1)N)Cl

Canonical_SMILES N#CCCNS(=O)(=O)c1ccc(c(c1)N)Cl

InChI 1/C9H10ClN3O2S/c10-8-3-2-7(6-9(8)12)16(14,15)13-5-1-4-11/h2-3,6,13H,1,5,12H2

InChI_3D 1S/C9H10ClN3O2S/c10-8-3-2-7(6-9(8)12)16(14,15)13-5-1-4-11/h2-3,6,13H,1,5,12H2

AuxInfo 1/0/N:8,2,3,1,9,4,6,7,5,16,10,11,12,13,14,15/E:(14,15)/CRV:16.6/rA:26nCCCCCCCCCNNNOOSClHHHHHHHHHH/rB:;d2;;s4;s2d4;s3d5;s1;s8;t1;s5;s9;;;s6s12d13d14;s7;s2;s3;s4;s8;s8;s9;s9;s11;s11;s12;/rC:-2.5981,-3.5,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,-3,0;-.866,-2.5,0;-3.4641,-4,0;1.735,2.0001,0;0,-2,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-1.116,-2.067,0;-.616,-2.933,0;1.7365,2.5001,0;2.1673,1.7489,0;.433,-2.25,0;

Duplicates ChEBI194293

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194293.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194293.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194293.sdf

Formula	C₉H₁₀ClN₃O₂S
MW	259.71
InChIKey	DNMYCTLTLUHRRT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	3.16708
PSA	104.36
MR	61.1151
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.57877
PM7_Total_Energy_ev	-2832.59245
PM7_Electronic_Energy_ev	-16543.47452
PM7_Dipole_Debye	7.67951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	259.15
PM7_COSMO_Volue_cubic_ang	279.98
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	3.2100078125
OPENEYE_Name	3-amino-4-chloro-~{N}-(2-cyanoethyl)benzenesulfonamide
SMILES	C(#N)CCNS(=O)(=O)c1ccc(c(c1)N)Cl
Canonical_SMILES	N#CCCNS(=O)(=O)c1ccc(c(c1)N)Cl
InChI	1/C9H10ClN3O2S/c10-8-3-2-7(6-9(8)12)16(14,15)13-5-1-4-11/h2-3,6,13H,1,5,12H2
InChI_3D	1S/C9H10ClN3O2S/c10-8-3-2-7(6-9(8)12)16(14,15)13-5-1-4-11/h2-3,6,13H,1,5,12H2
AuxInfo	1/0/N:8,2,3,1,9,4,6,7,5,16,10,11,12,13,14,15/E:(14,15)/CRV:16.6/rA:26nCCCCCCCCCNNNOOSClHHHHHHHHHH/rB:;d2;;s4;s2d4;s3d5;s1;s8;t1;s5;s9;;;s6s12d13d14;s7;s2;s3;s4;s8;s8;s9;s9;s11;s11;s12;/rC:-2.5981,-3.5,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,-3,0;-.866,-2.5,0;-3.4641,-4,0;1.735,2.0001,0;0,-2,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-1.116,-2.067,0;-.616,-2.933,0;1.7365,2.5001,0;2.1673,1.7489,0;.433,-2.25,0;
Duplicates	ChEBI194293
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194293.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194293.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194293.sdf