CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9642 (4419)

Formula C₁₇H₁₈ClNO₃S

MW 351.85

InChIKey MQUQNUAYKLCRME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 4.1642

PSA 71.62

MR 91.2077

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.76852

PM7_Total_Energy_ev -3846.71898

PM7_Electronic_Energy_ev -29755.13814

PM7_Dipole_Debye 5.33084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 322.6

PM7_COSMO_Volue_cubic_ang 412.64

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 9.172

PM7_Global_Hardness_ev 4.586

PM7_Global_Softness_ev 0.21805494984736154

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -1.1465

PM7_Electrophilicity_ev 2.8592063890100303

OPENEYE_Name ~{N}-[(1~{S})-1-benzyl-3-chloro-2-oxo-propyl]-4-methyl-benzenesulfonamide

SMILES c1ccc(cc1)CC(C(=O)CCl)NS(=O)(=O)c2ccc(cc2)C

Canonical_SMILES ClCC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1

InChI 1/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3

InChI_3D 1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:14,1,2,3,4,5,6,7,8,9,15,16,10,11,12,17,13,23,18,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:23.6/rA:41cCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;s10;s11;s13;s13s15;s17;d13;;;s12s18d20d21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6085,7.5181,0;-3.476,6.0156,0;-1.738,7.0155,0;-2.6055,5.513,0;-3.4731,7.0156,0;0,2.0104,0;-1.7321,6.0104,0;1,4.0104,0;-4.3391,7.5156,0;0,3.0104,0;1.5,4.8764,0;0,4.0104,0;0,5.0104,0;1.5,3.1444,0;-.366,6.3764,0;-1.366,4.6444,0;-.866,5.5104,0;2,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6092,8.0181,0;-3.9094,5.7662,0;-1.3057,7.2668,0;-2.607,5.013,0;-4.5891,7.0826,0;-4.0891,7.9486,0;-4.7721,7.7656,0;.5,3.0104,0;-.5,3.0104,0;1.067,5.1264,0;1.933,4.6264,0;-.5,4.0104,0;.433,5.2604,0;

Duplicates ChEBI9642;ChEBI92872

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9642.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9642.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9642.sdf

Formula	C₁₇H₁₈ClNO₃S
MW	351.85
InChIKey	MQUQNUAYKLCRME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	4.1642
PSA	71.62
MR	91.2077
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.76852
PM7_Total_Energy_ev	-3846.71898
PM7_Electronic_Energy_ev	-29755.13814
PM7_Dipole_Debye	5.33084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	322.6
PM7_COSMO_Volue_cubic_ang	412.64
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	9.172
PM7_Global_Hardness_ev	4.586
PM7_Global_Softness_ev	0.21805494984736154
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-1.1465
PM7_Electrophilicity_ev	2.8592063890100303
OPENEYE_Name	~{N}-[(1~{S})-1-benzyl-3-chloro-2-oxo-propyl]-4-methyl-benzenesulfonamide
SMILES	c1ccc(cc1)CC(C(=O)CCl)NS(=O)(=O)c2ccc(cc2)C
Canonical_SMILES	ClCC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
InChI	1/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3
InChI_3D	1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:14,1,2,3,4,5,6,7,8,9,15,16,10,11,12,17,13,23,18,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:23.6/rA:41cCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;s10;s11;s13;s13s15;s17;d13;;;s12s18d20d21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6085,7.5181,0;-3.476,6.0156,0;-1.738,7.0155,0;-2.6055,5.513,0;-3.4731,7.0156,0;0,2.0104,0;-1.7321,6.0104,0;1,4.0104,0;-4.3391,7.5156,0;0,3.0104,0;1.5,4.8764,0;0,4.0104,0;0,5.0104,0;1.5,3.1444,0;-.366,6.3764,0;-1.366,4.6444,0;-.866,5.5104,0;2,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6092,8.0181,0;-3.9094,5.7662,0;-1.3057,7.2668,0;-2.607,5.013,0;-4.5891,7.0826,0;-4.0891,7.9486,0;-4.7721,7.7656,0;.5,3.0104,0;-.5,3.0104,0;1.067,5.1264,0;1.933,4.6264,0;-.5,4.0104,0;.433,5.2604,0;
Duplicates	ChEBI9642;ChEBI92872
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9642.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9642.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9642.sdf