CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100439 (459)

Formula C₂₁H₁₇NO₂S

MW 347.43

InChIKey OOLCOBBOASRAGL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 5.8784

PSA 81.33

MR 103.939

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.32896

PM7_Total_Energy_ev -3762.45813

PM7_Electronic_Energy_ev -27245.61712

PM7_Dipole_Debye 3.83996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.329

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 367.66

PM7_COSMO_Volue_cubic_ang 405.52

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 8.329

PM7_Energy_Gap_ev 7.223

PM7_Global_Hardness_ev 3.6115

PM7_Global_Softness_ev 0.2768932576491762

PM7_Chemical_Potential_ev -4.7175

PM7_Electronigativity_ev 4.7175

PM7_Back_Donation_Energy_ev -0.902875

PM7_Electrophilicity_ev 3.081102900456874

OPENEYE_Name 4-[5-(4,7-dimethylbenzothiophen-2-yl)-1~{H}-pyrrol-2-yl]benzoic acid

SMILES c1cc(ccc1c2ccc([nH]2)c3cc4c(ccc(c4s3)C)C)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1ccc([nH]1)c1cc2c(s1)c(C)ccc2C

InChI 1/C21H17NO2S/c1-12-3-4-13(2)20-16(12)11-19(25-20)18-10-9-17(22-18)14-5-7-15(8-6-14)21(23)24/h3-11,22H,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H17NO2S/c1-12-3-4-13(2)20-16(12)11-19(25-20)18-10-9-17(22-18)14-5-7-15(8-6-14)21(23)24/h3-11,22H,1-2H3,(H,23,24)

AuxInfo 1/1/N:20,21,5,6,1,2,3,4,7,8,9,13,14,11,12,10,16,17,18,15,19,22,23,24,25/E:(5,6)(7,8)(23,24)/F:20,21,5,6,1,2,3,4,7,8,9,13,14,11,12,10,16,17,18,15,19,22,24,23,25/E:(5,6)(7,8)/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;;s9;s1d2;s3d4;s5d10;s6;s10d14;d7s11;d8;d9s17;s12;s13;s14;s16s17;d19;s19;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s24;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;5.2367,2.7482,0;5.5461,1.7912,0;;1.0015,0,0;2.5774,2.2169,0;3.5845,2.2153,0;-1.2577,1.2604,0;-3.1699,1.8809,0;4.2577,2.9549,0;4.8765,1.0408,0;3.8943,1.2572,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-4.1211,2.1895,0;3.7202,4.6203,0;5.1841,.0893,0;.5008,1.5426,0;-4.3294,3.1676,0;-4.864,1.5201,0;3.0787,.6665,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;5.5713,3.1198,0;6.0354,1.688,0;-.2944,-.4041,0;1.2949,-.4049,0;2.2841,2.6218,0;3.2444,4.4667,0;3.5666,5.0961,0;4.196,4.7739,0;5.6599,.2431,0;4.7084,-.0645,0;5.3379,-.3864,0;.5,2.0426,0;-5.3396,1.6744,0;

Duplicates CHEMBL100439

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100439.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100439.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100439.sdf

Formula	C₂₁H₁₇NO₂S
MW	347.43
InChIKey	OOLCOBBOASRAGL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	5.8784
PSA	81.33
MR	103.939
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.32896
PM7_Total_Energy_ev	-3762.45813
PM7_Electronic_Energy_ev	-27245.61712
PM7_Dipole_Debye	3.83996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.329
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	367.66
PM7_COSMO_Volue_cubic_ang	405.52
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	8.329
PM7_Energy_Gap_ev	7.223
PM7_Global_Hardness_ev	3.6115
PM7_Global_Softness_ev	0.2768932576491762
PM7_Chemical_Potential_ev	-4.7175
PM7_Electronigativity_ev	4.7175
PM7_Back_Donation_Energy_ev	-0.902875
PM7_Electrophilicity_ev	3.081102900456874
OPENEYE_Name	4-[5-(4,7-dimethylbenzothiophen-2-yl)-1~{H}-pyrrol-2-yl]benzoic acid
SMILES	c1cc(ccc1c2ccc([nH]2)c3cc4c(ccc(c4s3)C)C)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1ccc([nH]1)c1cc2c(s1)c(C)ccc2C
InChI	1/C21H17NO2S/c1-12-3-4-13(2)20-16(12)11-19(25-20)18-10-9-17(22-18)14-5-7-15(8-6-14)21(23)24/h3-11,22H,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H17NO2S/c1-12-3-4-13(2)20-16(12)11-19(25-20)18-10-9-17(22-18)14-5-7-15(8-6-14)21(23)24/h3-11,22H,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,21,5,6,1,2,3,4,7,8,9,13,14,11,12,10,16,17,18,15,19,22,23,24,25/E:(5,6)(7,8)(23,24)/F:20,21,5,6,1,2,3,4,7,8,9,13,14,11,12,10,16,17,18,15,19,22,24,23,25/E:(5,6)(7,8)/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;;s9;s1d2;s3d4;s5d10;s6;s10d14;d7s11;d8;d9s17;s12;s13;s14;s16s17;d19;s19;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s24;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;5.2367,2.7482,0;5.5461,1.7912,0;;1.0015,0,0;2.5774,2.2169,0;3.5845,2.2153,0;-1.2577,1.2604,0;-3.1699,1.8809,0;4.2577,2.9549,0;4.8765,1.0408,0;3.8943,1.2572,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-4.1211,2.1895,0;3.7202,4.6203,0;5.1841,.0893,0;.5008,1.5426,0;-4.3294,3.1676,0;-4.864,1.5201,0;3.0787,.6665,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;5.5713,3.1198,0;6.0354,1.688,0;-.2944,-.4041,0;1.2949,-.4049,0;2.2841,2.6218,0;3.2444,4.4667,0;3.5666,5.0961,0;4.196,4.7739,0;5.6599,.2431,0;4.7084,-.0645,0;5.3379,-.3864,0;.5,2.0426,0;-5.3396,1.6744,0;
Duplicates	CHEMBL100439
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100439.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100439.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100439.sdf