CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184383_t1 (99110)

Formula C₁₄H₁₂N₃O₅S₂

MW 366.39

InChIKey QXNZYSDSMIZZJN-BYBOWDRUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.0729

PSA 153.29

MR 90.9222

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.32674

PM7_Total_Energy_ev -4271.23483

PM7_Electronic_Energy_ev -31631.10684

PM7_Dipole_Debye 7.93033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.047

PM7_LUMO_Energy_ev 1.725

PM7_COSMO_Area_square_ang 314.74

PM7_COSMO_Volue_cubic_ang 378.48

PM7_Electron_Affinity_ev -1.725

PM7_Ionization_Energy_ev 5.047

PM7_Energy_Gap_ev 6.772

PM7_Global_Hardness_ev 3.386

PM7_Global_Softness_ev 0.29533372711163614

PM7_Chemical_Potential_ev -1.661

PM7_Electronigativity_ev 1.661

PM7_Back_Donation_Energy_ev -0.8465

PM7_Electrophilicity_ev 0.4074012108682812

OPENEYE_Name (2~{S},3~{R})-2-methyl-3-[(5-methylthiazol-2-yl)carbamoyl]-1,1,4-trioxo-3~{H}-1$l^{6},2-benzothiazin-5-olate

SMILES c1cc(c2c(c1)S(=O)(=O)N(C(C2=O)C(=O)Nc3ncc(s3)C)C)[O-]

Canonical_SMILES Cc1cnc(s1)NC(=O)[C@H]1C(=O)c2c(O)cccc2S(=O)(=O)N1C

InChI 1/C14H13N3O5S2/c1-7-6-15-14(23-7)16-13(20)11-12(19)10-8(18)4-3-5-9(10)24(21,22)17(11)2/h3-6,11,18H,1-2H3,(H,15,16,20)/p-1/fC14H12N3O5S2/h18h,16H/q-1

InChI_3D 1S/C14H13N3O5S2/c1-7-6-15-14(23-7)16-13(20)11-12(19)10-8(18)4-3-5-9(10)24(21,22)17(11)2/h3-6,11,18H,1-2H3,(H,15,16,20)/t11-/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,4,8,6,7,5,11,10,12,9,15,17,16,21,22,18,19,20,23,24/E:(21,22)/F:m/E:m/CRV:24.6/rA:36cCCCCCCCCCCCCCCNNNOOOO-OSSHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;d4;;s5;s10;s11;s8;;s4d9;s11s14;s9s12;d12;;;s6;d10;s8s9;s7s16d19d20;s1;s2;s3;s4;s11;s13;s13;s13;s14;s14;s14;s17;/rC:0,1.0057,0;;.8679,1.5135,0;6.3966,-4.0351,0;1.7371,0,0;.8679,-.4978,0;1.7358,1.0057,0;5.4563,-4.3753,0;5.3985,-2.7567,0;2.6038,-.4989,0;3.4748,.0022,0;4.0724,-1.6426,0;5.1817,-5.3369,0;4.9888,1.8833,0;6.3609,-3.0343,0;3.4735,1.0079,0;5.0571,-1.8168,0;3.4291,-2.4083,0;1.9555,2.276,0;3.2428,2.2794,0;.8676,-1.4978,0;2.6037,-1.4989,0;4.8372,-3.5897,0;2.6012,1.5124,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;6.811,-4.3149,0;3.9672,.0892,0;4.7009,-5.1996,0;5.6625,-5.4742,0;5.0444,-5.8177,0;4.7387,2.3163,0;5.2389,1.4504,0;5.4218,2.1334,0;5.3787,-1.434,0;

Duplicates ChEBI184383_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184383_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184383_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184383_t1.sdf

Formula	C₁₄H₁₂N₃O₅S₂
MW	366.39
InChIKey	QXNZYSDSMIZZJN-BYBOWDRUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.0729
PSA	153.29
MR	90.9222
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.32674
PM7_Total_Energy_ev	-4271.23483
PM7_Electronic_Energy_ev	-31631.10684
PM7_Dipole_Debye	7.93033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.047
PM7_LUMO_Energy_ev	1.725
PM7_COSMO_Area_square_ang	314.74
PM7_COSMO_Volue_cubic_ang	378.48
PM7_Electron_Affinity_ev	-1.725
PM7_Ionization_Energy_ev	5.047
PM7_Energy_Gap_ev	6.772
PM7_Global_Hardness_ev	3.386
PM7_Global_Softness_ev	0.29533372711163614
PM7_Chemical_Potential_ev	-1.661
PM7_Electronigativity_ev	1.661
PM7_Back_Donation_Energy_ev	-0.8465
PM7_Electrophilicity_ev	0.4074012108682812
OPENEYE_Name	(2~{S},3~{R})-2-methyl-3-[(5-methylthiazol-2-yl)carbamoyl]-1,1,4-trioxo-3~{H}-1$l^{6},2-benzothiazin-5-olate
SMILES	c1cc(c2c(c1)S(=O)(=O)N(C(C2=O)C(=O)Nc3ncc(s3)C)C)[O-]
Canonical_SMILES	Cc1cnc(s1)NC(=O)[C@H]1C(=O)c2c(O)cccc2S(=O)(=O)N1C
InChI	1/C14H13N3O5S2/c1-7-6-15-14(23-7)16-13(20)11-12(19)10-8(18)4-3-5-9(10)24(21,22)17(11)2/h3-6,11,18H,1-2H3,(H,15,16,20)/p-1/fC14H12N3O5S2/h18h,16H/q-1
InChI_3D	1S/C14H13N3O5S2/c1-7-6-15-14(23-7)16-13(20)11-12(19)10-8(18)4-3-5-9(10)24(21,22)17(11)2/h3-6,11,18H,1-2H3,(H,15,16,20)/t11-/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,4,8,6,7,5,11,10,12,9,15,17,16,21,22,18,19,20,23,24/E:(21,22)/F:m/E:m/CRV:24.6/rA:36cCCCCCCCCCCCCCCNNNOOOO-OSSHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;d4;;s5;s10;s11;s8;;s4d9;s11s14;s9s12;d12;;;s6;d10;s8s9;s7s16d19d20;s1;s2;s3;s4;s11;s13;s13;s13;s14;s14;s14;s17;/rC:0,1.0057,0;;.8679,1.5135,0;6.3966,-4.0351,0;1.7371,0,0;.8679,-.4978,0;1.7358,1.0057,0;5.4563,-4.3753,0;5.3985,-2.7567,0;2.6038,-.4989,0;3.4748,.0022,0;4.0724,-1.6426,0;5.1817,-5.3369,0;4.9888,1.8833,0;6.3609,-3.0343,0;3.4735,1.0079,0;5.0571,-1.8168,0;3.4291,-2.4083,0;1.9555,2.276,0;3.2428,2.2794,0;.8676,-1.4978,0;2.6037,-1.4989,0;4.8372,-3.5897,0;2.6012,1.5124,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;6.811,-4.3149,0;3.9672,.0892,0;4.7009,-5.1996,0;5.6625,-5.4742,0;5.0444,-5.8177,0;4.7387,2.3163,0;5.2389,1.4504,0;5.4218,2.1334,0;5.3787,-1.434,0;
Duplicates	ChEBI184383_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184383_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184383_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184383_t1.sdf