CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08125_t1 (7678)

Formula C₁₈H₁₄N₄O₃S₂

MW 398.45

InChIKey TZWAPMQFRGZIFN-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 5.0352

PSA 144.06

MR 106.803

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.233

PM7_Total_Energy_ev -4381.5323

PM7_Electronic_Energy_ev -32676.63869

PM7_Dipole_Debye 10.97589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 374.57

PM7_COSMO_Volue_cubic_ang 431.01

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 3.192436883116883

OPENEYE_Name 4-[(~{E})-(2-hydroxy-1~{H}-indol-3-yl)methyleneamino]-~{N}-thiazol-2-yl-benzenesulfonamide

SMILES c1ccc2c(c1)c(c([nH]2)O)C=Nc3ccc(cc3)S(=O)(=O)Nc4nccs4

Canonical_SMILES Oc1[nH]c2c(c1/C=N/c1ccc(cc1)S(=O)(=O)Nc1nccs1)cccc2

InChI 1/C18H14N4O3S2/c23-17-15(14-3-1-2-4-16(14)21-17)11-20-12-5-7-13(8-6-12)27(24,25)22-18-19-9-10-26-18/h1-11,21,23H,(H,19,22)/f/h22H

InChI_3D 1S/C18H14N4O3S2/c23-17-15(14-3-1-2-4-16(14)21-17)11-20-12-5-7-13(8-6-12)27(24,25)22-18-19-9-10-26-18/h1-11,21,23H,(H,19,22)/b20-11+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,18,13,14,11,16,12,17,15,19,21,20,22,23,24,25,26,27/E:(5,6)(7,8)(24,25)/F:m/E:m/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;d3;d4s11;s5d6;s7d8;;s11;d16;s16;s9d15;s12s17;s13w18;s15;s17;;;s10s15;s14s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s20;s22;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.2686,-2.6277,0;3.6185,-3.1638,0;5.5792,-3.5837,0;3.9291,-4.1198,0;4.2005,-8.4617,0;3.4582,-7.7915,0;1.736,-.0012,0;1.736,1.0058,0;4.2899,-2.4226,0;4.911,-4.3346,0;4.8598,-6.9799,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;5.0671,-7.9598,0;2.6938,1.3169,0;3.9809,-1.4715,0;5.529,-6.2368,0;4.2858,.5024,0;6.1711,-4.9767,0;4.2689,-5.5947,0;3.8608,-6.8758,0;5.22,-5.2857,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.6027,-2.2557,0;3.1296,-3.0591,0;6.0686,-3.6863,0;3.5934,-4.4904,0;4.1482,-8.9589,0;2.9693,-7.8963,0;2.6682,-1.6351,0;2.8483,1.7924,0;6.018,-6.3408,0;4.5358,.9354,0;

Duplicates DB08125_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08125_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08125_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08125_t1.sdf

Formula	C₁₈H₁₄N₄O₃S₂
MW	398.45
InChIKey	TZWAPMQFRGZIFN-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	5.0352
PSA	144.06
MR	106.803
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.233
PM7_Total_Energy_ev	-4381.5323
PM7_Electronic_Energy_ev	-32676.63869
PM7_Dipole_Debye	10.97589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	374.57
PM7_COSMO_Volue_cubic_ang	431.01
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	3.192436883116883
OPENEYE_Name	4-[(~{E})-(2-hydroxy-1~{H}-indol-3-yl)methyleneamino]-~{N}-thiazol-2-yl-benzenesulfonamide
SMILES	c1ccc2c(c1)c(c([nH]2)O)C=Nc3ccc(cc3)S(=O)(=O)Nc4nccs4
Canonical_SMILES	Oc1[nH]c2c(c1/C=N/c1ccc(cc1)S(=O)(=O)Nc1nccs1)cccc2
InChI	1/C18H14N4O3S2/c23-17-15(14-3-1-2-4-16(14)21-17)11-20-12-5-7-13(8-6-12)27(24,25)22-18-19-9-10-26-18/h1-11,21,23H,(H,19,22)/f/h22H
InChI_3D	1S/C18H14N4O3S2/c23-17-15(14-3-1-2-4-16(14)21-17)11-20-12-5-7-13(8-6-12)27(24,25)22-18-19-9-10-26-18/h1-11,21,23H,(H,19,22)/b20-11+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,18,13,14,11,16,12,17,15,19,21,20,22,23,24,25,26,27/E:(5,6)(7,8)(24,25)/F:m/E:m/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;d3;d4s11;s5d6;s7d8;;s11;d16;s16;s9d15;s12s17;s13w18;s15;s17;;;s10s15;s14s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s20;s22;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.2686,-2.6277,0;3.6185,-3.1638,0;5.5792,-3.5837,0;3.9291,-4.1198,0;4.2005,-8.4617,0;3.4582,-7.7915,0;1.736,-.0012,0;1.736,1.0058,0;4.2899,-2.4226,0;4.911,-4.3346,0;4.8598,-6.9799,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;5.0671,-7.9598,0;2.6938,1.3169,0;3.9809,-1.4715,0;5.529,-6.2368,0;4.2858,.5024,0;6.1711,-4.9767,0;4.2689,-5.5947,0;3.8608,-6.8758,0;5.22,-5.2857,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.6027,-2.2557,0;3.1296,-3.0591,0;6.0686,-3.6863,0;3.5934,-4.4904,0;4.1482,-8.9589,0;2.9693,-7.8963,0;2.6682,-1.6351,0;2.8483,1.7924,0;6.018,-6.3408,0;4.5358,.9354,0;
Duplicates	DB08125_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08125_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08125_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08125_t1.sdf