CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100131 (137)

Formula C₂₁H₁₇NO₃

MW 331.37

InChIKey VRPKKFDTLZOGSE-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 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 5.4099

PSA 66.23

MR 98.328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.52986

PM7_Total_Energy_ev -3880.21838

PM7_Electronic_Energy_ev -27758.49162

PM7_Dipole_Debye 3.39844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 361.44

PM7_COSMO_Volue_cubic_ang 392.31

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 7.348

PM7_Global_Hardness_ev 3.674

PM7_Global_Softness_ev 0.2721829069134458

PM7_Chemical_Potential_ev -4.766

PM7_Electronigativity_ev 4.766

PM7_Back_Donation_Energy_ev -0.9185

PM7_Electrophilicity_ev 3.0912841589548177

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

SMILES c1cc(ccc1c2ccc([nH]2)c3cc4cc(cc(c4o3)C)C)C(=O)O

Canonical_SMILES Cc1cc2cc(oc2c(c1)C)c1ccc([nH]1)c1ccc(cc1)C(=O)O

InChI 1/C21H17NO3/c1-12-9-13(2)20-16(10-12)11-19(25-20)18-8-7-17(22-18)14-3-5-15(6-4-14)21(23)24/h3-11,22H,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H17NO3/c1-12-9-13(2)20-16(10-12)11-19(25-20)18-8-7-17(22-18)14-3-5-15(6-4-14)21(23)24/h3-11,22H,1-2H3,(H,23,24)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,9,7,8,13,14,11,12,10,16,17,18,15,19,22,23,25,24/E:(3,4)(5,6)(23,24)/F:20,21,1,2,3,4,5,6,9,7,8,13,14,11,12,10,16,17,18,15,19,22,25,23,24/E:(3,4)(5,6)/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;;d7s8;s1d2;s3d4;s7d9;s9;s10d14;d5s11;d6;d8s17;s12;s13;s14;s16s17;d19;s15s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s25;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;4.2577,2.9549,0;2.5774,2.2169,0;5.5461,1.7912,0;3.5845,2.2153,0;-1.2577,1.2604,0;-3.1699,1.8809,0;5.2367,2.7482,0;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;6.4077,4.0487,0;5.1841,.0893,0;.5008,1.5426,0;-4.3294,3.1676,0;3.0787,.6665,0;-4.864,1.5201,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;4.1041,3.4307,0;2.2841,2.6218,0;6.0354,1.688,0;6.0362,4.3833,0;6.7793,3.7141,0;6.7423,4.4203,0;5.6599,.2431,0;4.7084,-.0645,0;5.3379,-.3864,0;.5,2.0426,0;-5.3396,1.6744,0;

Duplicates CHEMBL100131

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100131.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100131.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100131.sdf

Formula	C₂₁H₁₇NO₃
MW	331.37
InChIKey	VRPKKFDTLZOGSE-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	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	5.4099
PSA	66.23
MR	98.328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.52986
PM7_Total_Energy_ev	-3880.21838
PM7_Electronic_Energy_ev	-27758.49162
PM7_Dipole_Debye	3.39844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	361.44
PM7_COSMO_Volue_cubic_ang	392.31
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	7.348
PM7_Global_Hardness_ev	3.674
PM7_Global_Softness_ev	0.2721829069134458
PM7_Chemical_Potential_ev	-4.766
PM7_Electronigativity_ev	4.766
PM7_Back_Donation_Energy_ev	-0.9185
PM7_Electrophilicity_ev	3.0912841589548177
OPENEYE_Name	4-[5-(5,7-dimethylbenzofuran-2-yl)-1~{H}-pyrrol-2-yl]benzoic acid
SMILES	c1cc(ccc1c2ccc([nH]2)c3cc4cc(cc(c4o3)C)C)C(=O)O
Canonical_SMILES	Cc1cc2cc(oc2c(c1)C)c1ccc([nH]1)c1ccc(cc1)C(=O)O
InChI	1/C21H17NO3/c1-12-9-13(2)20-16(10-12)11-19(25-20)18-8-7-17(22-18)14-3-5-15(6-4-14)21(23)24/h3-11,22H,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H17NO3/c1-12-9-13(2)20-16(10-12)11-19(25-20)18-8-7-17(22-18)14-3-5-15(6-4-14)21(23)24/h3-11,22H,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,9,7,8,13,14,11,12,10,16,17,18,15,19,22,23,25,24/E:(3,4)(5,6)(23,24)/F:20,21,1,2,3,4,5,6,9,7,8,13,14,11,12,10,16,17,18,15,19,22,25,23,24/E:(3,4)(5,6)/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;;d7s8;s1d2;s3d4;s7d9;s9;s10d14;d5s11;d6;d8s17;s12;s13;s14;s16s17;d19;s15s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s25;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;4.2577,2.9549,0;2.5774,2.2169,0;5.5461,1.7912,0;3.5845,2.2153,0;-1.2577,1.2604,0;-3.1699,1.8809,0;5.2367,2.7482,0;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;6.4077,4.0487,0;5.1841,.0893,0;.5008,1.5426,0;-4.3294,3.1676,0;3.0787,.6665,0;-4.864,1.5201,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;4.1041,3.4307,0;2.2841,2.6218,0;6.0354,1.688,0;6.0362,4.3833,0;6.7793,3.7141,0;6.7423,4.4203,0;5.6599,.2431,0;4.7084,-.0645,0;5.3379,-.3864,0;.5,2.0426,0;-5.3396,1.6744,0;
Duplicates	CHEMBL100131
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100131.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100131.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100131.sdf