CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08556 (8169)

Formula C₁₉H₁₇NO₅S₃

MW 435.53

InChIKey CMHHNHDPPWDNAH-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 1

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 3.36

logP 5.9488

PSA 165.4

MR 111.832

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.15809

PM7_Total_Energy_ev -4756.51146

PM7_Electronic_Energy_ev -37667.82829

PM7_Dipole_Debye 5.31378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -1.893

PM7_COSMO_Area_square_ang 392.4

PM7_COSMO_Volue_cubic_ang 469.7

PM7_Electron_Affinity_ev 1.893

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 6.999

PM7_Global_Hardness_ev 3.4995

PM7_Global_Softness_ev 0.2857551078725532

PM7_Chemical_Potential_ev -5.3925

PM7_Electronigativity_ev 5.3925

PM7_Back_Donation_Energy_ev -0.874875

PM7_Electrophilicity_ev 4.154744427775396

OPENEYE_Name 5-(5-acetyl-2-thienyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid

SMILES c1cc(c(cc1C)C)S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(s3)C(=O)C

Canonical_SMILES Cc1ccc(c(c1)C)S(=O)(=O)Nc1cc(sc1C(=O)O)c1ccc(s1)C(=O)C

InChI 1/C19H17NO5S3/c1-10-4-7-17(11(2)8-10)28(24,25)20-13-9-16(27-18(13)19(22)23)15-6-5-14(26-15)12(3)21/h4-9,20H,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H17NO5S3/c1-10-4-7-17(11(2)8-10)28(24,25)20-13-9-16(27-18(13)19(22)23)15-6-5-14(26-15)12(3)21/h4-9,20H,1-3H3,(H,22,23)

AuxInfo 1/1/N:17,18,19,1,4,3,2,5,6,7,8,15,9,13,11,12,10,14,16,20,21,22,25,23,24,26,27,28/E:(22,23)(24,25)/F:17,18,19,1,4,3,2,5,6,7,8,15,9,13,11,12,10,14,16,20,21,25,22,23,24,26,27,28/E:(24,25)/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCNOOOOOSSSHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1d5;s5;s6;s2d8;d3;d6s11;d4;d9;s13;s14;s7;s8;s15;s9;d15;d16;;;s16;s11s13;s12s14;s10s20d23d24;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s25;/rC:-5.5525,-3.0459,0;-5.3455,-2.0623,0;;1.0015,0,0;-3.8547,-3.4032,0;-2.0646,.6699,0;-4.806,-3.7114,0;-3.6477,-2.4196,0;-2.8753,1.2579,0;-4.3921,-1.7441,0;-.3065,.9518,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.5689,2.2114,0;2.2648,1.2595,0;-3.1585,3.0191,0;-5.012,-4.69,0;-2.6964,-2.1114,0;2.4741,2.2373,0;-3.8258,.9469,0;3.007,.5893,0;-4.1528,2.9124,0;-3.0531,-.2375,0;-5.0103,.1743,0;-2.7538,3.9336,0;.5008,1.5426,0;-1.5643,2.2127,0;-4.0317,-.0316,0;-6.0275,-3.2021,0;-5.7187,-1.7296,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.4829,-3.7376,0;-2.0635,.1699,0;-4.5227,-4.793,0;-5.5013,-4.587,0;-5.1149,-5.1793,0;-2.8504,-1.6358,0;-2.5423,-2.5871,0;-2.2207,-1.9574,0;1.9851,2.342,0;2.963,2.1327,0;2.5787,2.7263,0;-4.198,1.2808,0;-3.0486,4.3375,0;

Duplicates DB08556

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08556.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08556.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08556.sdf

Formula	C₁₉H₁₇NO₅S₃
MW	435.53
InChIKey	CMHHNHDPPWDNAH-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	1
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	3.36
logP	5.9488
PSA	165.4
MR	111.832
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.15809
PM7_Total_Energy_ev	-4756.51146
PM7_Electronic_Energy_ev	-37667.82829
PM7_Dipole_Debye	5.31378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-1.893
PM7_COSMO_Area_square_ang	392.4
PM7_COSMO_Volue_cubic_ang	469.7
PM7_Electron_Affinity_ev	1.893
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	6.999
PM7_Global_Hardness_ev	3.4995
PM7_Global_Softness_ev	0.2857551078725532
PM7_Chemical_Potential_ev	-5.3925
PM7_Electronigativity_ev	5.3925
PM7_Back_Donation_Energy_ev	-0.874875
PM7_Electrophilicity_ev	4.154744427775396
OPENEYE_Name	5-(5-acetyl-2-thienyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid
SMILES	c1cc(c(cc1C)C)S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(s3)C(=O)C
Canonical_SMILES	Cc1ccc(c(c1)C)S(=O)(=O)Nc1cc(sc1C(=O)O)c1ccc(s1)C(=O)C
InChI	1/C19H17NO5S3/c1-10-4-7-17(11(2)8-10)28(24,25)20-13-9-16(27-18(13)19(22)23)15-6-5-14(26-15)12(3)21/h4-9,20H,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H17NO5S3/c1-10-4-7-17(11(2)8-10)28(24,25)20-13-9-16(27-18(13)19(22)23)15-6-5-14(26-15)12(3)21/h4-9,20H,1-3H3,(H,22,23)
AuxInfo	1/1/N:17,18,19,1,4,3,2,5,6,7,8,15,9,13,11,12,10,14,16,20,21,22,25,23,24,26,27,28/E:(22,23)(24,25)/F:17,18,19,1,4,3,2,5,6,7,8,15,9,13,11,12,10,14,16,20,21,25,22,23,24,26,27,28/E:(24,25)/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCNOOOOOSSSHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1d5;s5;s6;s2d8;d3;d6s11;d4;d9;s13;s14;s7;s8;s15;s9;d15;d16;;;s16;s11s13;s12s14;s10s20d23d24;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s25;/rC:-5.5525,-3.0459,0;-5.3455,-2.0623,0;;1.0015,0,0;-3.8547,-3.4032,0;-2.0646,.6699,0;-4.806,-3.7114,0;-3.6477,-2.4196,0;-2.8753,1.2579,0;-4.3921,-1.7441,0;-.3065,.9518,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.5689,2.2114,0;2.2648,1.2595,0;-3.1585,3.0191,0;-5.012,-4.69,0;-2.6964,-2.1114,0;2.4741,2.2373,0;-3.8258,.9469,0;3.007,.5893,0;-4.1528,2.9124,0;-3.0531,-.2375,0;-5.0103,.1743,0;-2.7538,3.9336,0;.5008,1.5426,0;-1.5643,2.2127,0;-4.0317,-.0316,0;-6.0275,-3.2021,0;-5.7187,-1.7296,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.4829,-3.7376,0;-2.0635,.1699,0;-4.5227,-4.793,0;-5.5013,-4.587,0;-5.1149,-5.1793,0;-2.8504,-1.6358,0;-2.5423,-2.5871,0;-2.2207,-1.9574,0;1.9851,2.342,0;2.963,2.1327,0;2.5787,2.7263,0;-4.198,1.2808,0;-3.0486,4.3375,0;
Duplicates	DB08556
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08556.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08556.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08556.sdf