CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14203 (11861)

Formula C₁₄H₁₇N₅O₃S

MW 335.38

InChIKey UIHYHADQHHUIOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 4.1169

PSA 135.14

MR 91.5028

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.09557

PM7_Total_Energy_ev -3937.2121

PM7_Electronic_Energy_ev -27232.51766

PM7_Dipole_Debye 6.69283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.288

PM7_LUMO_Energy_ev -2.332

PM7_COSMO_Area_square_ang 351.46

PM7_COSMO_Volue_cubic_ang 384.18

PM7_Electron_Affinity_ev 2.332

PM7_Ionization_Energy_ev 8.288

PM7_Energy_Gap_ev 5.956

PM7_Global_Hardness_ev 2.978

PM7_Global_Softness_ev 0.33579583613163194

PM7_Chemical_Potential_ev -5.31

PM7_Electronigativity_ev 5.31

PM7_Back_Donation_Energy_ev -0.7445

PM7_Electrophilicity_ev 4.7340664875755545

OPENEYE_Name 2-[~{N}-ethyl-3-methyl-4-[(~{E})-(5-nitrothiazol-2-yl)azo]anilino]ethanol

SMILES c1cc(cc(c1N=Nc2ncc(s2)N(=O)=O)C)N(CC)CCO

Canonical_SMILES OCCN(c1ccc(c(c1)C)/N=N/c1ncc(s1)N(=O)=O)CC

InChI 1/C14H17N5O3S/c1-3-18(6-7-20)11-4-5-12(10(2)8-11)16-17-14-15-9-13(23-14)19(21)22/h4-5,8-9,20H,3,6-7H2,1-2H3

InChI_3D 1S/C14H17N5O3S/c1-3-18(6-7-20)11-4-5-12(10(2)8-11)16-17-14-15-9-13(23-14)19(21)22/h4-5,8-9,20H,3,6-7H2,1-2H3/b17-16+

AuxInfo 1/0/N:11,10,12,2,1,13,14,3,4,5,7,6,8,9,15,16,17,18,19,22,20,21,23/E:(21,22)/CRV:19.5/rA:40cCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;;s5;;s11;;s13;s4d9;s6;s9w16;s7s12s13;s8;d19;d19;s14;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s22;/rC:3.6316,3.5238,0;4.588,3.8331,0;5.122,2.1823,0;;4.1656,1.873,0;3.4252,2.5453,0;5.3381,3.164,0;-.3065,.9519,0;1.3131,.9519,0;3.9549,.8954,0;6.708,5.4275,0;6.4987,4.4496,0;7.0318,2.8016,0;7.774,2.1315,0;1.0014,0,0;2.4738,2.2375,0;2.2646,1.2597,0;6.2895,3.4717,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;8.5163,1.4614,0;.5007,1.5426,0;3.26,3.8583,0;4.6912,4.3224,0;5.4921,1.8462,0;-.2944,-.4041,0;4.4437,.7901,0;3.8496,.4066,0;3.4662,1.0007,0;6.219,5.5321,0;7.1969,5.3229,0;6.8126,5.9164,0;6.9877,4.345,0;6.0098,4.5542,0;6.6967,2.4305,0;7.3668,3.1728,0;8.1091,2.5026,0;7.439,1.7604,0;8.992,1.6153,0;

Duplicates DB14203

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14203.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14203.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14203.sdf

Formula	C₁₄H₁₇N₅O₃S
MW	335.38
InChIKey	UIHYHADQHHUIOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	4.1169
PSA	135.14
MR	91.5028
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.09557
PM7_Total_Energy_ev	-3937.2121
PM7_Electronic_Energy_ev	-27232.51766
PM7_Dipole_Debye	6.69283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.288
PM7_LUMO_Energy_ev	-2.332
PM7_COSMO_Area_square_ang	351.46
PM7_COSMO_Volue_cubic_ang	384.18
PM7_Electron_Affinity_ev	2.332
PM7_Ionization_Energy_ev	8.288
PM7_Energy_Gap_ev	5.956
PM7_Global_Hardness_ev	2.978
PM7_Global_Softness_ev	0.33579583613163194
PM7_Chemical_Potential_ev	-5.31
PM7_Electronigativity_ev	5.31
PM7_Back_Donation_Energy_ev	-0.7445
PM7_Electrophilicity_ev	4.7340664875755545
OPENEYE_Name	2-[~{N}-ethyl-3-methyl-4-[(~{E})-(5-nitrothiazol-2-yl)azo]anilino]ethanol
SMILES	c1cc(cc(c1N=Nc2ncc(s2)N(=O)=O)C)N(CC)CCO
Canonical_SMILES	OCCN(c1ccc(c(c1)C)/N=N/c1ncc(s1)N(=O)=O)CC
InChI	1/C14H17N5O3S/c1-3-18(6-7-20)11-4-5-12(10(2)8-11)16-17-14-15-9-13(23-14)19(21)22/h4-5,8-9,20H,3,6-7H2,1-2H3
InChI_3D	1S/C14H17N5O3S/c1-3-18(6-7-20)11-4-5-12(10(2)8-11)16-17-14-15-9-13(23-14)19(21)22/h4-5,8-9,20H,3,6-7H2,1-2H3/b17-16+
AuxInfo	1/0/N:11,10,12,2,1,13,14,3,4,5,7,6,8,9,15,16,17,18,19,22,20,21,23/E:(21,22)/CRV:19.5/rA:40cCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;;s5;;s11;;s13;s4d9;s6;s9w16;s7s12s13;s8;d19;d19;s14;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s22;/rC:3.6316,3.5238,0;4.588,3.8331,0;5.122,2.1823,0;;4.1656,1.873,0;3.4252,2.5453,0;5.3381,3.164,0;-.3065,.9519,0;1.3131,.9519,0;3.9549,.8954,0;6.708,5.4275,0;6.4987,4.4496,0;7.0318,2.8016,0;7.774,2.1315,0;1.0014,0,0;2.4738,2.2375,0;2.2646,1.2597,0;6.2895,3.4717,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;8.5163,1.4614,0;.5007,1.5426,0;3.26,3.8583,0;4.6912,4.3224,0;5.4921,1.8462,0;-.2944,-.4041,0;4.4437,.7901,0;3.8496,.4066,0;3.4662,1.0007,0;6.219,5.5321,0;7.1969,5.3229,0;6.8126,5.9164,0;6.9877,4.345,0;6.0098,4.5542,0;6.6967,2.4305,0;7.3668,3.1728,0;8.1091,2.5026,0;7.439,1.7604,0;8.992,1.6153,0;
Duplicates	DB14203
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14203.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14203.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14203.sdf