CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194625 (107799)

Formula C₁₃H₁₃NO₂S

MW 247.31

InChIKey BQBXBCPUICXXRC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.3116

PSA 57.78

MR 72.2225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.2082

PM7_Total_Energy_ev -2725.31329

PM7_Electronic_Energy_ev -17297.66091

PM7_Dipole_Debye 3.75491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 258.84

PM7_COSMO_Volue_cubic_ang 284.21

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 3.112858045825652

OPENEYE_Name benzothiophen-2-yl(morpholino)methanone

SMILES c1ccc2c(c1)cc(s2)C(=O)N3CCOCC3

Canonical_SMILES O=C(c1cc2c(s1)cccc2)N1CCOCC1

InChI 1/C13H13NO2S/c15-13(14-5-7-16-8-6-14)12-9-10-3-1-2-4-11(10)17-12/h1-4,9H,5-8H2

InChI_3D 1S/C13H13NO2S/c15-13(14-5-7-16-8-6-14)12-9-10-3-1-2-4-11(10)17-12/h1-4,9H,5-8H2

AuxInfo 1/0/N:1,2,3,4,10,11,12,13,5,6,7,8,9,14,15,16,17/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s8;;;s10;s11;s9s10s11;d9;s12s13;s7s8;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-2.5931,-4.0753,0;-3.0959,-3.2042,0;-1.5925,-4.0724,0;-2.5982,-2.3303,0;-.1039,-2.9991,0;-1.089,-3.2084,0;-1.5925,-2.3363,0;.0015,-1.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;1.7335,-1.9975,0;.8675,1.5129,0;-.9185,-1.588,0;-2.8425,-4.5086,0;-3.5959,-3.2056,0;-1.3427,-4.5056,0;-2.8481,-1.8972,0;.2677,-3.3337,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;

Duplicates ChEBI194625

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194625.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194625.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194625.sdf

Formula	C₁₃H₁₃NO₂S
MW	247.31
InChIKey	BQBXBCPUICXXRC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.3116
PSA	57.78
MR	72.2225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.2082
PM7_Total_Energy_ev	-2725.31329
PM7_Electronic_Energy_ev	-17297.66091
PM7_Dipole_Debye	3.75491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	258.84
PM7_COSMO_Volue_cubic_ang	284.21
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	3.112858045825652
OPENEYE_Name	benzothiophen-2-yl(morpholino)methanone
SMILES	c1ccc2c(c1)cc(s2)C(=O)N3CCOCC3
Canonical_SMILES	O=C(c1cc2c(s1)cccc2)N1CCOCC1
InChI	1/C13H13NO2S/c15-13(14-5-7-16-8-6-14)12-9-10-3-1-2-4-11(10)17-12/h1-4,9H,5-8H2
InChI_3D	1S/C13H13NO2S/c15-13(14-5-7-16-8-6-14)12-9-10-3-1-2-4-11(10)17-12/h1-4,9H,5-8H2
AuxInfo	1/0/N:1,2,3,4,10,11,12,13,5,6,7,8,9,14,15,16,17/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s8;;;s10;s11;s9s10s11;d9;s12s13;s7s8;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-2.5931,-4.0753,0;-3.0959,-3.2042,0;-1.5925,-4.0724,0;-2.5982,-2.3303,0;-.1039,-2.9991,0;-1.089,-3.2084,0;-1.5925,-2.3363,0;.0015,-1.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;1.7335,-1.9975,0;.8675,1.5129,0;-.9185,-1.588,0;-2.8425,-4.5086,0;-3.5959,-3.2056,0;-1.3427,-4.5056,0;-2.8481,-1.8972,0;.2677,-3.3337,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;
Duplicates	ChEBI194625
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194625.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194625.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194625.sdf