CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31838 (9828)

Formula C₁₅H₁₃NO₂S

MW 271.33

InChIKey LMINNBXUMGNKMM-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.6112

PSA 65.84

MR 79.4898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.3272

PM7_Total_Energy_ev -2971.6171

PM7_Electronic_Energy_ev -19588.29044

PM7_Dipole_Debye 2.7816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.628

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 281.47

PM7_COSMO_Volue_cubic_ang 312.55

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 7.628

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -3.9965

PM7_Electronigativity_ev 3.9965

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 2.199092971224012

OPENEYE_Name 2-(10-methylphenothiazin-2-yl)acetic acid

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)CC(=O)O)C

Canonical_SMILES OC(=O)Cc1ccc2c(c1)N(C)c1c(S2)cccc1

InChI 1/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)

AuxInfo 1/1/N:14,1,2,4,5,3,6,7,15,8,9,10,11,12,13,16,17,18,19/E:(17,18)/F:14,1,2,4,5,3,6,7,15,8,9,10,11,12,13,16,18,17,19/rA:32nCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;;;s8s13;s9s10s14;d13;s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s18;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.9481,1.0016,0;2.5985,1.5067,0;6.0818,.5022,0;2.6012,.5067,0;7.8138,.501,0;6.9488,2.0016,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;2.0985,1.5054,0;3.0985,1.508,0;2.5972,2.0067,0;5.8321,.9354,0;6.3315,.069,0;7.382,2.2513,0;

Duplicates ChEBI31838

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31838.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31838.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31838.sdf

Formula	C₁₅H₁₃NO₂S
MW	271.33
InChIKey	LMINNBXUMGNKMM-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.6112
PSA	65.84
MR	79.4898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.3272
PM7_Total_Energy_ev	-2971.6171
PM7_Electronic_Energy_ev	-19588.29044
PM7_Dipole_Debye	2.7816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.628
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	281.47
PM7_COSMO_Volue_cubic_ang	312.55
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	7.628
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-3.9965
PM7_Electronigativity_ev	3.9965
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	2.199092971224012
OPENEYE_Name	2-(10-methylphenothiazin-2-yl)acetic acid
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)CC(=O)O)C
Canonical_SMILES	OC(=O)Cc1ccc2c(c1)N(C)c1c(S2)cccc1
InChI	1/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)
AuxInfo	1/1/N:14,1,2,4,5,3,6,7,15,8,9,10,11,12,13,16,17,18,19/E:(17,18)/F:14,1,2,4,5,3,6,7,15,8,9,10,11,12,13,16,18,17,19/rA:32nCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;;;s8s13;s9s10s14;d13;s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s18;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.9481,1.0016,0;2.5985,1.5067,0;6.0818,.5022,0;2.6012,.5067,0;7.8138,.501,0;6.9488,2.0016,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;2.0985,1.5054,0;3.0985,1.508,0;2.5972,2.0067,0;5.8321,.9354,0;6.3315,.069,0;7.382,2.2513,0;
Duplicates	ChEBI31838
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31838.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31838.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31838.sdf