CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189464 (103664)

Formula C₁₈H₁₉NO₄S

MW 345.41

InChIKey FQRPHLJLYPTTQW-YGZLFCMANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 4.2717

PSA 111.71

MR 94.957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.68628

PM7_Total_Energy_ev -4012.36452

PM7_Electronic_Energy_ev -30094.08396

PM7_Dipole_Debye 1.64467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 355.62

PM7_COSMO_Volue_cubic_ang 407.38

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 3.022510363205685

OPENEYE_Name 2-[(2-acetyl-5-~{tert}-butyl-3-thienyl)carbamoyl]benzoic acid

SMILES c1ccc(c(c1)C(=O)Nc2cc(sc2C(=O)C)C(C)(C)C)C(=O)O

Canonical_SMILES O=C(c1ccccc1C(=O)O)Nc1cc(sc1C(=O)C)C(C)(C)C

InChI 1/C18H19NO4S/c1-10(20)15-13(9-14(24-15)18(2,3)4)19-16(21)11-7-5-6-8-12(11)17(22)23/h5-9H,1-4H3,(H,19,21)(H,22,23)/f/h19,22H

InChI_3D 1S/C18H19NO4S/c1-10(20)15-13(9-14(24-15)18(2,3)4)19-16(21)11-7-5-6-8-12(11)17(22)23/h5-9H,1-4H3,(H,19,21)(H,22,23)

AuxInfo 1/1/N:14,15,16,17,1,2,3,4,5,13,6,7,8,10,9,11,12,18,19,22,20,21,23,24/E:(2,3,4)(22,23)/F:14,15,16,17,1,2,3,4,5,13,6,7,8,10,9,11,12,18,19,22,20,23,21,24/E:(2,3,4)/rA:43nCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d8;d5;s6;s7;s9;s13;;;;s10s15s16s17;s8s11;d11;d12;d13;s12;s9s10;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s23;/rC:3.3537,-3.2354,0;2.9512,-4.1509,0;2.7668,-2.4257,0;1.9516,-4.2577,0;;1.7673,-2.5325,0;1.3546,-3.449,0;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;1.1805,-1.7228,0;.3603,-3.5553,0;2.2648,1.2595,0;2.4741,2.2373,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;-1.9711,1.4919,0;1.5883,-.8097,0;.1858,-1.8261,0;-.2289,-2.7473,0;3.007,.5893,0;-.0448,-4.4696,0;.5008,1.5426,0;3.8508,-3.1823,0;3.2463,-4.5544,0;2.97,-1.9689,0;1.7504,-4.7154,0;-.2944,-.4041,0;1.9851,2.342,0;2.963,2.1327,0;2.5787,2.7263,0;-1.8041,.3864,0;-2.434,.0651,0;-2.7553,.695,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;2.0856,-.7581,0;-.542,-4.5227,0;

Duplicates ChEBI189464

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189464.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189464.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189464.sdf

Formula	C₁₈H₁₉NO₄S
MW	345.41
InChIKey	FQRPHLJLYPTTQW-YGZLFCMANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	4.2717
PSA	111.71
MR	94.957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.68628
PM7_Total_Energy_ev	-4012.36452
PM7_Electronic_Energy_ev	-30094.08396
PM7_Dipole_Debye	1.64467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	355.62
PM7_COSMO_Volue_cubic_ang	407.38
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	3.022510363205685
OPENEYE_Name	2-[(2-acetyl-5-~{tert}-butyl-3-thienyl)carbamoyl]benzoic acid
SMILES	c1ccc(c(c1)C(=O)Nc2cc(sc2C(=O)C)C(C)(C)C)C(=O)O
Canonical_SMILES	O=C(c1ccccc1C(=O)O)Nc1cc(sc1C(=O)C)C(C)(C)C
InChI	1/C18H19NO4S/c1-10(20)15-13(9-14(24-15)18(2,3)4)19-16(21)11-7-5-6-8-12(11)17(22)23/h5-9H,1-4H3,(H,19,21)(H,22,23)/f/h19,22H
InChI_3D	1S/C18H19NO4S/c1-10(20)15-13(9-14(24-15)18(2,3)4)19-16(21)11-7-5-6-8-12(11)17(22)23/h5-9H,1-4H3,(H,19,21)(H,22,23)
AuxInfo	1/1/N:14,15,16,17,1,2,3,4,5,13,6,7,8,10,9,11,12,18,19,22,20,21,23,24/E:(2,3,4)(22,23)/F:14,15,16,17,1,2,3,4,5,13,6,7,8,10,9,11,12,18,19,22,20,23,21,24/E:(2,3,4)/rA:43nCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d8;d5;s6;s7;s9;s13;;;;s10s15s16s17;s8s11;d11;d12;d13;s12;s9s10;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s23;/rC:3.3537,-3.2354,0;2.9512,-4.1509,0;2.7668,-2.4257,0;1.9516,-4.2577,0;;1.7673,-2.5325,0;1.3546,-3.449,0;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;1.1805,-1.7228,0;.3603,-3.5553,0;2.2648,1.2595,0;2.4741,2.2373,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;-1.9711,1.4919,0;1.5883,-.8097,0;.1858,-1.8261,0;-.2289,-2.7473,0;3.007,.5893,0;-.0448,-4.4696,0;.5008,1.5426,0;3.8508,-3.1823,0;3.2463,-4.5544,0;2.97,-1.9689,0;1.7504,-4.7154,0;-.2944,-.4041,0;1.9851,2.342,0;2.963,2.1327,0;2.5787,2.7263,0;-1.8041,.3864,0;-2.434,.0651,0;-2.7553,.695,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;2.0856,-.7581,0;-.542,-4.5227,0;
Duplicates	ChEBI189464
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189464.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189464.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189464.sdf