CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12614 (10387)

Formula C₁₄H₂₁NO₃S

MW 283.38

InChIKey KQDRVXQXKZXMHP-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 1

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 2.42

logP 3.5361

PSA 71.62

MR 77.1817

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.53199

PM7_Total_Energy_ev -3253.07779

PM7_Electronic_Energy_ev -22751.6638

PM7_Dipole_Debye 6.11232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 309.58

PM7_COSMO_Volue_cubic_ang 355.42

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 9.479

PM7_Global_Hardness_ev 4.7395

PM7_Global_Softness_ev 0.2109927207511341

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.184875

PM7_Electrophilicity_ev 2.5906720381896826

OPENEYE_Name (2~{R})-2-(4-isobutylphenyl)-~{N}-methylsulfonyl-propanamide

SMILES c1cc(ccc1CC(C)C)C(C(=O)NS(=O)(=O)C)C

Canonical_SMILES CC(Cc1ccc(cc1)[C@H](C(=O)NS(=O)(=O)C)C)C

InChI 1/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)/t11-/m1/s1

AuxInfo 1/1/N:9,10,8,11,1,2,3,4,12,14,13,5,6,7,15,16,17,18,19/E:(1,2)(5,6)(7,8)(17,18)/F:m/E:m/CRV:19.6/rA:40cCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;s6s7s8;s9s10s12;s7;d7;;;s11s15d17d18;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,4.0104,0;1,3.0104,0;1,-2,0;-1,-2,0;-.866,6.5104,0;0,-1,0;0,3.0104,0;0,-2,0;-.866,4.5104,0;.866,4.5104,0;.134,5.5104,0;-1.866,5.5104,0;-.866,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-1.366,6.5104,0;-.366,6.5104,0;-.866,7.0104,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;0,-2.5,0;-1.299,4.2604,0;

Duplicates DB12614

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12614.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12614.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12614.sdf

Formula	C₁₄H₂₁NO₃S
MW	283.38
InChIKey	KQDRVXQXKZXMHP-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	1
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	2.42
logP	3.5361
PSA	71.62
MR	77.1817
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.53199
PM7_Total_Energy_ev	-3253.07779
PM7_Electronic_Energy_ev	-22751.6638
PM7_Dipole_Debye	6.11232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	309.58
PM7_COSMO_Volue_cubic_ang	355.42
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	9.479
PM7_Global_Hardness_ev	4.7395
PM7_Global_Softness_ev	0.2109927207511341
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.184875
PM7_Electrophilicity_ev	2.5906720381896826
OPENEYE_Name	(2~{R})-2-(4-isobutylphenyl)-~{N}-methylsulfonyl-propanamide
SMILES	c1cc(ccc1CC(C)C)C(C(=O)NS(=O)(=O)C)C
Canonical_SMILES	CC(Cc1ccc(cc1)[C@H](C(=O)NS(=O)(=O)C)C)C
InChI	1/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)/t11-/m1/s1
AuxInfo	1/1/N:9,10,8,11,1,2,3,4,12,14,13,5,6,7,15,16,17,18,19/E:(1,2)(5,6)(7,8)(17,18)/F:m/E:m/CRV:19.6/rA:40cCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;s6s7s8;s9s10s12;s7;d7;;;s11s15d17d18;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,4.0104,0;1,3.0104,0;1,-2,0;-1,-2,0;-.866,6.5104,0;0,-1,0;0,3.0104,0;0,-2,0;-.866,4.5104,0;.866,4.5104,0;.134,5.5104,0;-1.866,5.5104,0;-.866,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-1.366,6.5104,0;-.366,6.5104,0;-.866,7.0104,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;0,-2.5,0;-1.299,4.2604,0;
Duplicates	DB12614
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12614.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12614.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12614.sdf