CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111832 (12923)

Formula C₁₂H₁₇NO₃S

MW 255.33

InChIKey XFFSVXWUYZWLEA-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.6905

PSA 85.61

MR 67.3144

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.64663

PM7_Total_Energy_ev -2952.87856

PM7_Electronic_Energy_ev -17955.76605

PM7_Dipole_Debye 5.04833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev 0.093

PM7_COSMO_Area_square_ang 289.42

PM7_COSMO_Volue_cubic_ang 307.5

PM7_Electron_Affinity_ev -0.093

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 9.788

PM7_Global_Hardness_ev 4.894

PM7_Global_Softness_ev 0.2043318348998774

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -1.2235

PM7_Electrophilicity_ev 2.3548836330200245

OPENEYE_Name 2-(4-phenylbutylsulfonyl)acetamide

SMILES c1ccc(cc1)CCCCS(=O)(=O)CC(=O)N

Canonical_SMILES NC(=O)CS(=O)(=O)CCCCc1ccccc1

InChI 1/C12H17NO3S/c13-12(14)10-17(15,16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,13,14)/f/h13H2

InChI_3D 1S/C12H17NO3S/c13-12(14)10-17(15,16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,13,14)

AuxInfo 1/1/N:1,2,3,10,11,4,5,8,12,9,6,7,13,14,15,16,17/E:(2,3)(6,7)(15,16)/F:m/E:m/CRV:17.6/rA:34nCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s10;s11;s7;d7;;;s9s12d15d16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,9.0104,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-.866,9.5104,0;.866,9.5104,0;1,7.0104,0;-1,7.0104,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-1.299,9.2604,0;-.866,10.0104,0;

Duplicates CHEMBL111832

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111832.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111832.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111832.sdf

Formula	C₁₂H₁₇NO₃S
MW	255.33
InChIKey	XFFSVXWUYZWLEA-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.6905
PSA	85.61
MR	67.3144
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.64663
PM7_Total_Energy_ev	-2952.87856
PM7_Electronic_Energy_ev	-17955.76605
PM7_Dipole_Debye	5.04833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	0.093
PM7_COSMO_Area_square_ang	289.42
PM7_COSMO_Volue_cubic_ang	307.5
PM7_Electron_Affinity_ev	-0.093
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	9.788
PM7_Global_Hardness_ev	4.894
PM7_Global_Softness_ev	0.2043318348998774
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-1.2235
PM7_Electrophilicity_ev	2.3548836330200245
OPENEYE_Name	2-(4-phenylbutylsulfonyl)acetamide
SMILES	c1ccc(cc1)CCCCS(=O)(=O)CC(=O)N
Canonical_SMILES	NC(=O)CS(=O)(=O)CCCCc1ccccc1
InChI	1/C12H17NO3S/c13-12(14)10-17(15,16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,13,14)/f/h13H2
InChI_3D	1S/C12H17NO3S/c13-12(14)10-17(15,16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,13,14)
AuxInfo	1/1/N:1,2,3,10,11,4,5,8,12,9,6,7,13,14,15,16,17/E:(2,3)(6,7)(15,16)/F:m/E:m/CRV:17.6/rA:34nCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s10;s11;s7;d7;;;s9s12d15d16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,9.0104,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-.866,9.5104,0;.866,9.5104,0;1,7.0104,0;-1,7.0104,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-1.299,9.2604,0;-.866,10.0104,0;
Duplicates	CHEMBL111832
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111832.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111832.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111832.sdf