CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188819 (103103)

Formula C₁₇H₁₅NO₂S

MW 297.37

InChIKey VEBHPRMAUBUXIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 4.0512

PSA 62.68

MR 87.736

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.78193

PM7_Total_Energy_ev -3243.55334

PM7_Electronic_Energy_ev -23511.03923

PM7_Dipole_Debye 3.22073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -1.368

PM7_COSMO_Area_square_ang 302.6

PM7_COSMO_Volue_cubic_ang 351.97

PM7_Electron_Affinity_ev 1.368

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 3.4639934853420193

OPENEYE_Name 2-(2-isopropylphenyl)sulfanylisoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)Sc3ccccc3C(C)C

Canonical_SMILES CC(c1ccccc1SN1C(=O)c2c(C1=O)cccc2)C

InChI 1/C17H15NO2S/c1-11(2)12-7-5-6-10-15(12)21-18-16(19)13-8-3-4-9-14(13)17(18)20/h3-11H,1-2H3

InChI_3D 1S/C17H15NO2S/c1-11(2)12-7-5-6-10-15(12)21-18-16(19)13-8-3-4-9-14(13)17(18)20/h3-11H,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,7,5,6,8,17,11,9,10,12,13,14,18,19,20,21/E:(1,2)(3,4)(8,9)(13,14)(16,17)(19,20)/rA:36nCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s10;;;s11s15s16;s13s14;d13;d14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;/rC:;0,-1.0058,0;6.1658,2.7532,0;5.1658,2.756,0;.868,.5079,0;.868,-1.5037,0;6.6684,1.8886,0;4.6632,1.8855,0;1.736,0,0;1.736,-1.0071,0;6.1658,1.018,0;5.1607,1.0121,0;2.6938,.311,0;2.6938,-1.3184,0;7.9099,.0077,0;6.1809,-.9975,0;7.0454,-.4949,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;4.2858,-.5035,0;-.4337,.2487,0;-.4327,-1.2564,0;6.4158,3.1862,0;4.9164,3.1894,0;.868,1.0079,0;.8677,-2.0037,0;7.1684,1.8894,0;4.1632,1.8869,0;7.6586,.44,0;8.1612,-.4245,0;8.3422,.259,0;6.4322,-1.4297,0;5.9296,-.5652,0;5.7486,-1.2488,0;7.2967,-.9271,0;

Duplicates ChEBI188819

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188819.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188819.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188819.sdf

Formula	C₁₇H₁₅NO₂S
MW	297.37
InChIKey	VEBHPRMAUBUXIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	4.0512
PSA	62.68
MR	87.736
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.78193
PM7_Total_Energy_ev	-3243.55334
PM7_Electronic_Energy_ev	-23511.03923
PM7_Dipole_Debye	3.22073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-1.368
PM7_COSMO_Area_square_ang	302.6
PM7_COSMO_Volue_cubic_ang	351.97
PM7_Electron_Affinity_ev	1.368
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	3.4639934853420193
OPENEYE_Name	2-(2-isopropylphenyl)sulfanylisoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)Sc3ccccc3C(C)C
Canonical_SMILES	CC(c1ccccc1SN1C(=O)c2c(C1=O)cccc2)C
InChI	1/C17H15NO2S/c1-11(2)12-7-5-6-10-15(12)21-18-16(19)13-8-3-4-9-14(13)17(18)20/h3-11H,1-2H3
InChI_3D	1S/C17H15NO2S/c1-11(2)12-7-5-6-10-15(12)21-18-16(19)13-8-3-4-9-14(13)17(18)20/h3-11H,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,7,5,6,8,17,11,9,10,12,13,14,18,19,20,21/E:(1,2)(3,4)(8,9)(13,14)(16,17)(19,20)/rA:36nCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s10;;;s11s15s16;s13s14;d13;d14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;/rC:;0,-1.0058,0;6.1658,2.7532,0;5.1658,2.756,0;.868,.5079,0;.868,-1.5037,0;6.6684,1.8886,0;4.6632,1.8855,0;1.736,0,0;1.736,-1.0071,0;6.1658,1.018,0;5.1607,1.0121,0;2.6938,.311,0;2.6938,-1.3184,0;7.9099,.0077,0;6.1809,-.9975,0;7.0454,-.4949,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;4.2858,-.5035,0;-.4337,.2487,0;-.4327,-1.2564,0;6.4158,3.1862,0;4.9164,3.1894,0;.868,1.0079,0;.8677,-2.0037,0;7.1684,1.8894,0;4.1632,1.8869,0;7.6586,.44,0;8.1612,-.4245,0;8.3422,.259,0;6.4322,-1.4297,0;5.9296,-.5652,0;5.7486,-1.2488,0;7.2967,-.9271,0;
Duplicates	ChEBI188819
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188819.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188819.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188819.sdf