CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191045 (104905)

Formula C₁₄H₁₃N₃O₅S₂

MW 367.39

InChIKey LOOSAJMIEADILV-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.2265

PSA 156.45

MR 91.5293

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.07883

PM7_Total_Energy_ev -4282.21183

PM7_Electronic_Energy_ev -30600.79326

PM7_Dipole_Debye 4.52185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -1.518

PM7_COSMO_Area_square_ang 331.47

PM7_COSMO_Volue_cubic_ang 371.75

PM7_Electron_Affinity_ev 1.518

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -5.3075

PM7_Electronigativity_ev 5.3075

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 3.7167906386066765

OPENEYE_Name (2~{S})-4-hydroxy-~{N}-[5-(hydroxymethyl)thiazol-2-yl]-2-methyl-1,1-dioxo-1$l^{6},2-benzothiazine-3-carboxamide

SMILES c1ccc2c(c1)C(=C(N(S2(=O)=O)C)C(=O)Nc3ncc(s3)CO)O

Canonical_SMILES OCc1cnc(s1)NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C

InChI 1/C14H13N3O5S2/c1-17-11(13(20)16-14-15-6-8(7-18)23-14)12(19)9-4-2-3-5-10(9)24(17,21)22/h2-6,18-19H,7H2,1H3,(H,15,16,20)/f/h16H

InChI_3D 1S/C14H13N3O5S2/c1-17-11(13(20)16-14-15-6-8(7-18)23-14)12(19)9-4-2-3-5-10(9)24(17,21)22/h2-6,18-19H,7H2,1H3,(H,15,16,20)

AuxInfo 1/1/N:13,1,2,3,4,5,14,8,6,7,11,10,12,9,15,17,16,22,21,18,19,20,23,24/E:(21,22)/F:m/E:m/CRV:24.6/rA:37cCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s6;d10;s11;;s8;s5d9;s11s13;s9s12;d12;;;s10;s14;s8s9;s7s16d19d20;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s17;s21;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;6.2914,-3.2037,0;1.7371,0,0;1.7358,1.0057,0;6.7903,-2.337,0;5.2066,-1.998,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;4.9888,1.8833,0;7.785,-2.2343,0;5.3122,-2.9941,0;3.4735,1.0079,0;4.3406,-1.4979,0;5.2069,.002,0;1.9555,2.276,0;3.2428,2.2794,0;2.6037,-1.4989,0;8.7798,-2.1316,0;6.1247,-1.5904,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.4947,-3.6605,0;4.7387,2.3163,0;5.2389,1.4504,0;5.4218,2.1334,0;7.8364,-2.7317,0;7.7337,-1.737,0;3.9076,-1.7478,0;2.1706,-1.7488,0;9.0729,-2.5367,0;

Duplicates ChEBI191045

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191045.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191045.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191045.sdf

Formula	C₁₄H₁₃N₃O₅S₂
MW	367.39
InChIKey	LOOSAJMIEADILV-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.2265
PSA	156.45
MR	91.5293
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.07883
PM7_Total_Energy_ev	-4282.21183
PM7_Electronic_Energy_ev	-30600.79326
PM7_Dipole_Debye	4.52185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-1.518
PM7_COSMO_Area_square_ang	331.47
PM7_COSMO_Volue_cubic_ang	371.75
PM7_Electron_Affinity_ev	1.518
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-5.3075
PM7_Electronigativity_ev	5.3075
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	3.7167906386066765
OPENEYE_Name	(2~{S})-4-hydroxy-~{N}-[5-(hydroxymethyl)thiazol-2-yl]-2-methyl-1,1-dioxo-1$l^{6},2-benzothiazine-3-carboxamide
SMILES	c1ccc2c(c1)C(=C(N(S2(=O)=O)C)C(=O)Nc3ncc(s3)CO)O
Canonical_SMILES	OCc1cnc(s1)NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C
InChI	1/C14H13N3O5S2/c1-17-11(13(20)16-14-15-6-8(7-18)23-14)12(19)9-4-2-3-5-10(9)24(17,21)22/h2-6,18-19H,7H2,1H3,(H,15,16,20)/f/h16H
InChI_3D	1S/C14H13N3O5S2/c1-17-11(13(20)16-14-15-6-8(7-18)23-14)12(19)9-4-2-3-5-10(9)24(17,21)22/h2-6,18-19H,7H2,1H3,(H,15,16,20)
AuxInfo	1/1/N:13,1,2,3,4,5,14,8,6,7,11,10,12,9,15,17,16,22,21,18,19,20,23,24/E:(21,22)/F:m/E:m/CRV:24.6/rA:37cCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s6;d10;s11;;s8;s5d9;s11s13;s9s12;d12;;;s10;s14;s8s9;s7s16d19d20;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s17;s21;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;6.2914,-3.2037,0;1.7371,0,0;1.7358,1.0057,0;6.7903,-2.337,0;5.2066,-1.998,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;4.9888,1.8833,0;7.785,-2.2343,0;5.3122,-2.9941,0;3.4735,1.0079,0;4.3406,-1.4979,0;5.2069,.002,0;1.9555,2.276,0;3.2428,2.2794,0;2.6037,-1.4989,0;8.7798,-2.1316,0;6.1247,-1.5904,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.4947,-3.6605,0;4.7387,2.3163,0;5.2389,1.4504,0;5.4218,2.1334,0;7.8364,-2.7317,0;7.7337,-1.737,0;3.9076,-1.7478,0;2.1706,-1.7488,0;9.0729,-2.5367,0;
Duplicates	ChEBI191045
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191045.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191045.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191045.sdf