CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184383_t0 (99109)

Formula C₁₄H₁₃N₃O₅S₂

MW 367.39

InChIKey QQKLZJSQYNDETQ-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 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 2.7482

PSA 156.45

MR 92.3905

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.51768

PM7_Total_Energy_ev -4282.43443

PM7_Electronic_Energy_ev -31136.49383

PM7_Dipole_Debye 5.44722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -1.513

PM7_COSMO_Area_square_ang 328.6

PM7_COSMO_Volue_cubic_ang 371.4

PM7_Electron_Affinity_ev 1.513

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -5.229

PM7_Electronigativity_ev 5.229

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 3.6790152045209905

OPENEYE_Name (2~{S})-4,5-dihydroxy-2-methyl-~{N}-(5-methylthiazol-2-yl)-1,1-dioxo-1$l^{6},2-benzothiazine-3-carboxamide

SMILES c1cc(c2c(c1)S(=O)(=O)N(C(=C2O)C(=O)Nc3ncc(s3)C)C)O

Canonical_SMILES Cc1cnc(s1)NC(=O)C1=C(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/h3-6,18-19H,1-2H3,(H,15,16,20)/f/h16H

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/h3-6,18-19H,1-2H3,(H,15,16,20)

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:37cCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;d4;;s5;d10;s11;s8;;s4d9;s11s14;s9s12;d12;;;s6;s10;s8s9;s7s16d19d20;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s17;s21;s22;/rC:0,1.0057,0;;.8679,1.5135,0;7.4425,-2.71,0;1.7371,0,0;.8679,-.4978,0;1.7358,1.0057,0;6.9413,-3.5754,0;5.8561,-2.3731,0;2.6038,-.4989,0;3.4748,.0022,0;4.9902,-.873,0;7.3495,-4.4883,0;4.9888,1.8833,0;6.7716,-1.9667,0;3.4735,1.0079,0;4.9901,-1.873,0;5.8563,-.3731,0;1.9555,2.276,0;3.2428,2.2794,0;.8676,-1.4978,0;2.6037,-1.4989,0;5.9619,-3.3719,0;2.6012,1.5124,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;7.9398,-2.6578,0;7.8059,-4.2842,0;6.893,-4.6924,0;7.5536,-4.9447,0;4.7387,2.3163,0;5.2389,1.4504,0;5.4218,2.1334,0;4.5571,-2.1229,0;1.3005,-1.7479,0;3.0367,-1.749,0;

Duplicates ChEBI184383_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184383_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184383_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184383_t0.sdf

Formula	C₁₄H₁₃N₃O₅S₂
MW	367.39
InChIKey	QQKLZJSQYNDETQ-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	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	2.7482
PSA	156.45
MR	92.3905
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.51768
PM7_Total_Energy_ev	-4282.43443
PM7_Electronic_Energy_ev	-31136.49383
PM7_Dipole_Debye	5.44722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-1.513
PM7_COSMO_Area_square_ang	328.6
PM7_COSMO_Volue_cubic_ang	371.4
PM7_Electron_Affinity_ev	1.513
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-5.229
PM7_Electronigativity_ev	5.229
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	3.6790152045209905
OPENEYE_Name	(2~{S})-4,5-dihydroxy-2-methyl-~{N}-(5-methylthiazol-2-yl)-1,1-dioxo-1$l^{6},2-benzothiazine-3-carboxamide
SMILES	c1cc(c2c(c1)S(=O)(=O)N(C(=C2O)C(=O)Nc3ncc(s3)C)C)O
Canonical_SMILES	Cc1cnc(s1)NC(=O)C1=C(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/h3-6,18-19H,1-2H3,(H,15,16,20)/f/h16H
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/h3-6,18-19H,1-2H3,(H,15,16,20)
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:37cCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;d4;;s5;d10;s11;s8;;s4d9;s11s14;s9s12;d12;;;s6;s10;s8s9;s7s16d19d20;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s17;s21;s22;/rC:0,1.0057,0;;.8679,1.5135,0;7.4425,-2.71,0;1.7371,0,0;.8679,-.4978,0;1.7358,1.0057,0;6.9413,-3.5754,0;5.8561,-2.3731,0;2.6038,-.4989,0;3.4748,.0022,0;4.9902,-.873,0;7.3495,-4.4883,0;4.9888,1.8833,0;6.7716,-1.9667,0;3.4735,1.0079,0;4.9901,-1.873,0;5.8563,-.3731,0;1.9555,2.276,0;3.2428,2.2794,0;.8676,-1.4978,0;2.6037,-1.4989,0;5.9619,-3.3719,0;2.6012,1.5124,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;7.9398,-2.6578,0;7.8059,-4.2842,0;6.893,-4.6924,0;7.5536,-4.9447,0;4.7387,2.3163,0;5.2389,1.4504,0;5.4218,2.1334,0;4.5571,-2.1229,0;1.3005,-1.7479,0;3.0367,-1.749,0;
Duplicates	ChEBI184383_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184383_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184383_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184383_t0.sdf