CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07547 (7009)

Formula C₁₉H₁₄N₂O₄S₂

MW 398.45

InChIKey RYXAHMSZLLIPRO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 5.24798

PSA 143.88

MR 103.509

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.69927

PM7_Total_Energy_ev -4429.09461

PM7_Electronic_Energy_ev -33962.37528

PM7_Dipole_Debye 4.61853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.748

PM7_COSMO_Area_square_ang 370.04

PM7_COSMO_Volue_cubic_ang 439.2

PM7_Electron_Affinity_ev 1.748

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -5.4035

PM7_Electronigativity_ev 5.4035

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 3.9936824305840513

OPENEYE_Name 5-(4-cyanophenyl)-3-(o-tolylsulfonylamino)thiophene-2-carboxylic acid

SMILES C(#N)c1ccc(cc1)c2cc(c(s2)C(=O)O)NS(=O)(=O)c3ccccc3C

Canonical_SMILES N#Cc1ccc(cc1)c1cc(c(s1)C(=O)O)NS(=O)(=O)c1ccccc1C

InChI 1/C19H14N2O4S2/c1-12-4-2-3-5-17(12)27(24,25)21-15-10-16(26-18(15)19(22)23)14-8-6-13(11-20)7-9-14/h2-10,21H,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H14N2O4S2/c1-12-4-2-3-5-17(12)27(24,25)21-15-10-16(26-18(15)19(22)23)14-8-6-13(11-20)7-9-14/h2-10,21H,1H3,(H,22,23)

AuxInfo 1/1/N:19,2,3,8,9,4,5,6,7,10,1,13,11,12,14,16,15,17,18,20,21,22,25,23,24,26,27/E:(6,7)(8,9)(22,23)(24,25)/F:19,2,3,8,9,4,5,6,7,10,1,13,11,12,14,16,15,17,18,20,21,25,22,23,24,26,27/E:(6,7)(8,9)(24,25)/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;s3;;s1s4d5;s6d7;d8;s10;d9s13;d10s12;d14;s17;s13;t1;s14;d18;;;s18;s16s17;s15s21d23d24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s21;s25;/rC:-4.1211,2.1895,0;-.0473,-4.4714,0;-.6365,-3.6634,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;.9477,-4.371,0;-.2265,-2.7456,0;;-3.1699,1.8809,0;-1.2577,1.2604,0;1.3576,-3.4532,0;1.0015,0,0;.7726,-2.6358,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.0988,-3.2775,0;-5.0723,2.4981,0;1.5883,-.8097,0;3.007,.5893,0;.2674,-1.3149,0;2.0935,-2.1306,0;2.4741,2.2373,0;.5008,1.5426,0;1.1805,-1.7228,0;-.2512,-4.928,0;-1.1337,-3.7158,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;1.2405,-4.7763,0;-.5211,-2.3416,0;-.2944,-.4041,0;3.0486,-2.78,0;3.149,-3.775,0;3.5963,-3.2273,0;2.0856,-.7581,0;2.9498,2.3912,0;

Duplicates DB07547

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07547.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07547.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07547.sdf

Formula	C₁₉H₁₄N₂O₄S₂
MW	398.45
InChIKey	RYXAHMSZLLIPRO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	5.24798
PSA	143.88
MR	103.509
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.69927
PM7_Total_Energy_ev	-4429.09461
PM7_Electronic_Energy_ev	-33962.37528
PM7_Dipole_Debye	4.61853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.748
PM7_COSMO_Area_square_ang	370.04
PM7_COSMO_Volue_cubic_ang	439.2
PM7_Electron_Affinity_ev	1.748
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-5.4035
PM7_Electronigativity_ev	5.4035
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	3.9936824305840513
OPENEYE_Name	5-(4-cyanophenyl)-3-(o-tolylsulfonylamino)thiophene-2-carboxylic acid
SMILES	C(#N)c1ccc(cc1)c2cc(c(s2)C(=O)O)NS(=O)(=O)c3ccccc3C
Canonical_SMILES	N#Cc1ccc(cc1)c1cc(c(s1)C(=O)O)NS(=O)(=O)c1ccccc1C
InChI	1/C19H14N2O4S2/c1-12-4-2-3-5-17(12)27(24,25)21-15-10-16(26-18(15)19(22)23)14-8-6-13(11-20)7-9-14/h2-10,21H,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H14N2O4S2/c1-12-4-2-3-5-17(12)27(24,25)21-15-10-16(26-18(15)19(22)23)14-8-6-13(11-20)7-9-14/h2-10,21H,1H3,(H,22,23)
AuxInfo	1/1/N:19,2,3,8,9,4,5,6,7,10,1,13,11,12,14,16,15,17,18,20,21,22,25,23,24,26,27/E:(6,7)(8,9)(22,23)(24,25)/F:19,2,3,8,9,4,5,6,7,10,1,13,11,12,14,16,15,17,18,20,21,25,22,23,24,26,27/E:(6,7)(8,9)(24,25)/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;s3;;s1s4d5;s6d7;d8;s10;d9s13;d10s12;d14;s17;s13;t1;s14;d18;;;s18;s16s17;s15s21d23d24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s21;s25;/rC:-4.1211,2.1895,0;-.0473,-4.4714,0;-.6365,-3.6634,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;.9477,-4.371,0;-.2265,-2.7456,0;;-3.1699,1.8809,0;-1.2577,1.2604,0;1.3576,-3.4532,0;1.0015,0,0;.7726,-2.6358,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.0988,-3.2775,0;-5.0723,2.4981,0;1.5883,-.8097,0;3.007,.5893,0;.2674,-1.3149,0;2.0935,-2.1306,0;2.4741,2.2373,0;.5008,1.5426,0;1.1805,-1.7228,0;-.2512,-4.928,0;-1.1337,-3.7158,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;1.2405,-4.7763,0;-.5211,-2.3416,0;-.2944,-.4041,0;3.0486,-2.78,0;3.149,-3.775,0;3.5963,-3.2273,0;2.0856,-.7581,0;2.9498,2.3912,0;
Duplicates	DB07547
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07547.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07547.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07547.sdf