CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183371 (98183)

Formula C₁₆H₁₇NOS

MW 271.38

InChIKey RJGZVWBYGADVCT-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 4.3669

PSA 54.4

MR 79.6172

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.79078

PM7_Total_Energy_ev -2853.17238

PM7_Electronic_Energy_ev -20682.17789

PM7_Dipole_Debye 5.54123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 286.51

PM7_COSMO_Volue_cubic_ang 346.75

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 2.563908034026465

OPENEYE_Name ~{N}-isopropyl-2-phenylsulfanyl-benzamide

SMILES c1ccc(cc1)Sc2ccccc2C(=O)NC(C)C

Canonical_SMILES CC(NC(=O)c1ccccc1Sc1ccccc1)C

InChI 1/C16H17NOS/c1-12(2)17-16(18)14-10-6-7-11-15(14)19-13-8-4-3-5-9-13/h3-12H,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H17NOS/c1-12(2)17-16(18)14-10-6-7-11-15(14)19-13-8-4-3-5-9-13/h3-12H,1-2H3,(H,17,18)

AuxInfo 1/1/N:14,15,1,3,4,2,5,7,8,6,9,16,11,10,12,13,17,18,19/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s14s15;s13s16;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;-3.2566,4.8906,0;-.8675,.4975,0;.8675,.4975,0;-3.2595,3.8906,0;-2.392,5.3931,0;-.8675,1.5027,0;.8675,1.5027,0;-2.389,3.388,0;-1.5215,4.8905,0;0,2.0104,0;-1.5155,3.8854,0;-.6569,5.3931,0;.7072,6.0311,0;-.2979,7.7602,0;.2047,6.8956,0;-.6599,6.3931,0;.2106,4.8956,0;0,3.0104,0;0,-.5,0;-3.6896,5.1406,0;-1.3001,.2469,0;1.3001,.2469,0;-3.6929,3.6412,0;-2.3927,5.8931,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3905,2.888,0;1.1395,6.2824,0;.2749,5.7798,0;.9585,5.5988,0;-.7302,7.5089,0;.1344,8.0115,0;-.5492,8.1924,0;.6369,7.1469,0;-1.0936,6.6418,0;

Duplicates ChEBI183371

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183371.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183371.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183371.sdf

Formula	C₁₆H₁₇NOS
MW	271.38
InChIKey	RJGZVWBYGADVCT-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	4.3669
PSA	54.4
MR	79.6172
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.79078
PM7_Total_Energy_ev	-2853.17238
PM7_Electronic_Energy_ev	-20682.17789
PM7_Dipole_Debye	5.54123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	286.51
PM7_COSMO_Volue_cubic_ang	346.75
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	2.563908034026465
OPENEYE_Name	~{N}-isopropyl-2-phenylsulfanyl-benzamide
SMILES	c1ccc(cc1)Sc2ccccc2C(=O)NC(C)C
Canonical_SMILES	CC(NC(=O)c1ccccc1Sc1ccccc1)C
InChI	1/C16H17NOS/c1-12(2)17-16(18)14-10-6-7-11-15(14)19-13-8-4-3-5-9-13/h3-12H,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H17NOS/c1-12(2)17-16(18)14-10-6-7-11-15(14)19-13-8-4-3-5-9-13/h3-12H,1-2H3,(H,17,18)
AuxInfo	1/1/N:14,15,1,3,4,2,5,7,8,6,9,16,11,10,12,13,17,18,19/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s14s15;s13s16;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;-3.2566,4.8906,0;-.8675,.4975,0;.8675,.4975,0;-3.2595,3.8906,0;-2.392,5.3931,0;-.8675,1.5027,0;.8675,1.5027,0;-2.389,3.388,0;-1.5215,4.8905,0;0,2.0104,0;-1.5155,3.8854,0;-.6569,5.3931,0;.7072,6.0311,0;-.2979,7.7602,0;.2047,6.8956,0;-.6599,6.3931,0;.2106,4.8956,0;0,3.0104,0;0,-.5,0;-3.6896,5.1406,0;-1.3001,.2469,0;1.3001,.2469,0;-3.6929,3.6412,0;-2.3927,5.8931,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3905,2.888,0;1.1395,6.2824,0;.2749,5.7798,0;.9585,5.5988,0;-.7302,7.5089,0;.1344,8.0115,0;-.5492,8.1924,0;.6369,7.1469,0;-1.0936,6.6418,0;
Duplicates	ChEBI183371
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183371.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183371.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183371.sdf