CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107989 (8550)

Formula C₁₄H₂₁ClN₂O₃S

MW 332.84

InChIKey LGSONVJOYHVSKC-QDYITYEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 3

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 3.27

logP 4.9964

PSA 97.64

MR 85.6011

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.1778

PM7_Total_Energy_ev -3706.25106

PM7_Electronic_Energy_ev -26543.92062

PM7_Dipole_Debye 4.71156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 347.29

PM7_COSMO_Volue_cubic_ang 392.23

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -5.219

PM7_Electronigativity_ev 5.219

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 3.1430834294945766

OPENEYE_Name ~{N}-(2-chloro-4-sulfamoyl-phenyl)-2-propyl-pentanamide

SMILES c1cc(cc(c1NC(=O)C(CCC)CCC)Cl)S(=O)(=O)N

Canonical_SMILES CCCC(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)N)CCC

InChI 1/C14H21ClN2O3S/c1-3-5-10(6-4-2)14(18)17-13-8-7-11(9-12(13)15)21(16,19)20/h7-10H,3-6H2,1-2H3,(H,17,18)(H2,16,19,20)/f/h17H,16H2

InChI_3D 1S/C14H21ClN2O3S/c1-3-5-10(6-4-2)14(18)17-13-8-7-11(9-12(13)15)21(16,19)20/h7-10H,3-6H2,1-2H3,(H,17,18)(H2,16,19,20)

AuxInfo 1/1/N:8,9,10,11,12,13,2,1,3,14,5,6,4,7,21,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(19,20)/F:m/E:m/CRV:21.6/rA:42nCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s8;s9;s10;s11;s7s12s13;;s4s7;d7;;;s5s15d18d19;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7379,3.0001,0;-1.1131,6.1001,0;-4.0978,.8951,0;-1.6106,5.2326,0;-3.6003,1.7626,0;-2.108,4.3651,0;-3.1029,2.6301,0;-2.6054,3.4976,0;2.5981,-.505,0;-1.735,2.0001,0;-.8734,3.5027,0;1.2315,-.8691,0;2.2341,.8615,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.5469,6.3488,0;-.6794,5.8513,0;-.8644,6.5338,0;-4.5315,1.1438,0;-3.664,.6464,0;-4.3465,.4613,0;-2.0443,5.4813,0;-1.1768,4.9839,0;-3.1666,1.5139,0;-4.0341,2.0113,0;-2.5417,4.6138,0;-1.6743,4.1164,0;-2.6691,2.3814,0;-3.5366,2.8788,0;-3.0392,3.7463,0;2.5974,-1.005,0;3.0315,-.2556,0;-2.1673,1.7489,0;

Duplicates CHEMBL107989

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107989.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107989.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107989.sdf

Formula	C₁₄H₂₁ClN₂O₃S
MW	332.84
InChIKey	LGSONVJOYHVSKC-QDYITYEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	3
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	3.27
logP	4.9964
PSA	97.64
MR	85.6011
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.1778
PM7_Total_Energy_ev	-3706.25106
PM7_Electronic_Energy_ev	-26543.92062
PM7_Dipole_Debye	4.71156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	347.29
PM7_COSMO_Volue_cubic_ang	392.23
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-5.219
PM7_Electronigativity_ev	5.219
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	3.1430834294945766
OPENEYE_Name	~{N}-(2-chloro-4-sulfamoyl-phenyl)-2-propyl-pentanamide
SMILES	c1cc(cc(c1NC(=O)C(CCC)CCC)Cl)S(=O)(=O)N
Canonical_SMILES	CCCC(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)N)CCC
InChI	1/C14H21ClN2O3S/c1-3-5-10(6-4-2)14(18)17-13-8-7-11(9-12(13)15)21(16,19)20/h7-10H,3-6H2,1-2H3,(H,17,18)(H2,16,19,20)/f/h17H,16H2
InChI_3D	1S/C14H21ClN2O3S/c1-3-5-10(6-4-2)14(18)17-13-8-7-11(9-12(13)15)21(16,19)20/h7-10H,3-6H2,1-2H3,(H,17,18)(H2,16,19,20)
AuxInfo	1/1/N:8,9,10,11,12,13,2,1,3,14,5,6,4,7,21,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(19,20)/F:m/E:m/CRV:21.6/rA:42nCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s8;s9;s10;s11;s7s12s13;;s4s7;d7;;;s5s15d18d19;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7379,3.0001,0;-1.1131,6.1001,0;-4.0978,.8951,0;-1.6106,5.2326,0;-3.6003,1.7626,0;-2.108,4.3651,0;-3.1029,2.6301,0;-2.6054,3.4976,0;2.5981,-.505,0;-1.735,2.0001,0;-.8734,3.5027,0;1.2315,-.8691,0;2.2341,.8615,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.5469,6.3488,0;-.6794,5.8513,0;-.8644,6.5338,0;-4.5315,1.1438,0;-3.664,.6464,0;-4.3465,.4613,0;-2.0443,5.4813,0;-1.1768,4.9839,0;-3.1666,1.5139,0;-4.0341,2.0113,0;-2.5417,4.6138,0;-1.6743,4.1164,0;-2.6691,2.3814,0;-3.5366,2.8788,0;-3.0392,3.7463,0;2.5974,-1.005,0;3.0315,-.2556,0;-2.1673,1.7489,0;
Duplicates	CHEMBL107989
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107989.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107989.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107989.sdf