CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03647 (3929)

Formula C₂₂H₂₁NO₃S

MW 379.47

InChIKey LRHXIDOGMBZJFN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 5.4769

PSA 85.85

MR 110.41

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.80645

PM7_Total_Energy_ev -4234.6031

PM7_Electronic_Energy_ev -35444.96399

PM7_Dipole_Debye 4.35626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -1.263

PM7_COSMO_Area_square_ang 375.5

PM7_COSMO_Volue_cubic_ang 455.74

PM7_Electron_Affinity_ev 1.263

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 7.442

PM7_Global_Hardness_ev 3.721

PM7_Global_Softness_ev 0.26874496103198064

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -0.93025

PM7_Electrophilicity_ev 3.337846815372212

OPENEYE_Name 3-[isopropyl-(4-methylbenzoyl)amino]-5-phenyl-thiophene-2-carboxylic acid

SMILES c1ccc(cc1)c2cc(c(s2)C(=O)O)N(C(=O)c3ccc(cc3)C)C(C)C

Canonical_SMILES Cc1ccc(cc1)C(=O)N(c1cc(sc1C(=O)O)c1ccccc1)C(C)C

InChI 1/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)

AuxInfo 1/1/N:20,21,19,1,2,3,4,5,8,9,6,7,10,22,13,11,12,14,15,16,17,18,23,24,25,26,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)(25,26)/F:20,21,19,1,2,3,4,5,8,9,6,7,10,22,13,11,12,14,15,16,17,18,23,24,26,25,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;s10;d10s11;d14;s12;s16;s13;;;s20s21;s14s17s22;d17;d18;s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s26;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;3.6395,-3.6426,0;5.0444,-2.6245,0;4.2293,-4.4565,0;5.6342,-3.4384,0;;-1.2577,1.2604,0;4.05,-2.7307,0;5.2297,-4.3586,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.0231,-1.3137,0;2.2648,1.2595,0;5.8165,-5.1683,0;1.2127,-3.2431,0;.7075,-1.9222,0;1.6206,-2.3301,0;2.0284,-1.417,0;3.4309,-.4006,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;3.1421,-3.6935,0;5.2476,-2.1677,0;4.0241,-4.9125,0;6.1314,-3.3853,0;-.2944,-.4041,0;5.4116,-5.4617,0;6.2214,-4.8749,0;6.1099,-5.5732,0;1.6693,-3.447,0;1.0088,-3.6997,0;.7562,-3.0392,0;.9114,-1.4657,0;.5036,-2.3788,0;.251,-1.7183,0;2.0771,-2.534,0;2.9498,2.3912,0;

Duplicates DB03647

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03647.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03647.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03647.sdf

Formula	C₂₂H₂₁NO₃S
MW	379.47
InChIKey	LRHXIDOGMBZJFN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	5.4769
PSA	85.85
MR	110.41
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.80645
PM7_Total_Energy_ev	-4234.6031
PM7_Electronic_Energy_ev	-35444.96399
PM7_Dipole_Debye	4.35626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-1.263
PM7_COSMO_Area_square_ang	375.5
PM7_COSMO_Volue_cubic_ang	455.74
PM7_Electron_Affinity_ev	1.263
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	7.442
PM7_Global_Hardness_ev	3.721
PM7_Global_Softness_ev	0.26874496103198064
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-0.93025
PM7_Electrophilicity_ev	3.337846815372212
OPENEYE_Name	3-[isopropyl-(4-methylbenzoyl)amino]-5-phenyl-thiophene-2-carboxylic acid
SMILES	c1ccc(cc1)c2cc(c(s2)C(=O)O)N(C(=O)c3ccc(cc3)C)C(C)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)N(c1cc(sc1C(=O)O)c1ccccc1)C(C)C
InChI	1/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)
AuxInfo	1/1/N:20,21,19,1,2,3,4,5,8,9,6,7,10,22,13,11,12,14,15,16,17,18,23,24,25,26,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)(25,26)/F:20,21,19,1,2,3,4,5,8,9,6,7,10,22,13,11,12,14,15,16,17,18,23,24,26,25,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;s10;d10s11;d14;s12;s16;s13;;;s20s21;s14s17s22;d17;d18;s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s26;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;3.6395,-3.6426,0;5.0444,-2.6245,0;4.2293,-4.4565,0;5.6342,-3.4384,0;;-1.2577,1.2604,0;4.05,-2.7307,0;5.2297,-4.3586,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.0231,-1.3137,0;2.2648,1.2595,0;5.8165,-5.1683,0;1.2127,-3.2431,0;.7075,-1.9222,0;1.6206,-2.3301,0;2.0284,-1.417,0;3.4309,-.4006,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;3.1421,-3.6935,0;5.2476,-2.1677,0;4.0241,-4.9125,0;6.1314,-3.3853,0;-.2944,-.4041,0;5.4116,-5.4617,0;6.2214,-4.8749,0;6.1099,-5.5732,0;1.6693,-3.447,0;1.0088,-3.6997,0;.7562,-3.0392,0;.9114,-1.4657,0;.5036,-2.3788,0;.251,-1.7183,0;2.0771,-2.534,0;2.9498,2.3912,0;
Duplicates	DB03647
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03647.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03647.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03647.sdf