CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111699 (12771)

Formula C₂₁H₂₁NO₃

MW 335.4

InChIKey VBLHEIDYHAANFB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 5.3386

PSA 44.49

MR 97.473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.3643

PM7_Total_Energy_ev -3933.14161

PM7_Electronic_Energy_ev -30365.89625

PM7_Dipole_Debye 4.65748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 369.24

PM7_COSMO_Volue_cubic_ang 412.85

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 2.8063356196156395

OPENEYE_Name 3-[5-[3-(cyclopentoxy)-4-methoxy-phenyl]-2-furyl]pyridine

SMILES c1cc(cnc1)c2ccc(o2)c3ccc(c(c3)OC4CCCC4)OC

Canonical_SMILES COc1ccc(cc1OC1CCCC1)c1ccc(o1)c1cccnc1

InChI 1/C21H21NO3/c1-23-20-9-8-15(13-21(20)24-17-6-2-3-7-17)18-10-11-19(25-18)16-5-4-12-22-14-16/h4-5,8-14,17H,2-3,6-7H2,1H3

InChI_3D 1S/C21H21NO3/c1-23-20-9-8-15(13-21(20)24-17-6-2-3-7-17)18-10-11-19(25-18)16-5-4-12-22-14-16/h4-5,8-14,17H,2-3,6-7H2,1H3

AuxInfo 1/0/N:21,16,17,1,2,18,19,3,4,5,6,8,7,9,10,11,20,14,15,12,13,22,25,24,23/E:(2,3)(6,7)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;;s1;;s3d7;s2d9;s4;s7d12;d5s10;d6s11;;s16;s16;s17;s18s19;;d8s9;s14s15;s13s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;/rC:-.8675,.4975,0;;2.6373,-2.9311,0;3.0404,-3.8462,0;3.3189,-.3429,0;2.6488,.4014,0;4.2232,-2.2271,0;-.8675,1.5027,0;.8675,1.5027,0;3.2237,-2.121,0;.8675,.4975,0;4.04,-3.9524,0;4.6365,-3.1434,0;2.8166,-1.2076,0;1.7328,-.0038,0;7.9496,-5.019,0;7.5427,-5.9343,0;7.2065,-4.3476,0;6.5439,-5.8279,0;6.3409,-4.8485,0;3.852,-5.6742,0;0,2.0104,0;1.8374,-1.0029,0;5.6309,-3.249,0;4.4431,-4.8676,0;-1.3001,.2469,0;0,-.5,0;2.1401,-2.8783,0;2.7455,-4.25,0;3.8162,-.2913,0;2.7533,.8903,0;4.5164,-1.8221,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.3825,-5.2691,0;8.2438,-4.6148,0;7.4384,-6.4233,0;8.0182,-6.0888,0;7.5784,-4.0134,0;6.9126,-3.9431,0;6.0464,-5.8783,0;6.5426,-6.3279,0;5.8649,-5.0015,0;3.4487,-5.3787,0;4.2553,-5.9698,0;3.5565,-6.0775,0;

Duplicates CHEMBL111699

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111699.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111699.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111699.sdf

Formula	C₂₁H₂₁NO₃
MW	335.4
InChIKey	VBLHEIDYHAANFB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	5.3386
PSA	44.49
MR	97.473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.3643
PM7_Total_Energy_ev	-3933.14161
PM7_Electronic_Energy_ev	-30365.89625
PM7_Dipole_Debye	4.65748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	369.24
PM7_COSMO_Volue_cubic_ang	412.85
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	2.8063356196156395
OPENEYE_Name	3-[5-[3-(cyclopentoxy)-4-methoxy-phenyl]-2-furyl]pyridine
SMILES	c1cc(cnc1)c2ccc(o2)c3ccc(c(c3)OC4CCCC4)OC
Canonical_SMILES	COc1ccc(cc1OC1CCCC1)c1ccc(o1)c1cccnc1
InChI	1/C21H21NO3/c1-23-20-9-8-15(13-21(20)24-17-6-2-3-7-17)18-10-11-19(25-18)16-5-4-12-22-14-16/h4-5,8-14,17H,2-3,6-7H2,1H3
InChI_3D	1S/C21H21NO3/c1-23-20-9-8-15(13-21(20)24-17-6-2-3-7-17)18-10-11-19(25-18)16-5-4-12-22-14-16/h4-5,8-14,17H,2-3,6-7H2,1H3
AuxInfo	1/0/N:21,16,17,1,2,18,19,3,4,5,6,8,7,9,10,11,20,14,15,12,13,22,25,24,23/E:(2,3)(6,7)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;;s1;;s3d7;s2d9;s4;s7d12;d5s10;d6s11;;s16;s16;s17;s18s19;;d8s9;s14s15;s13s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;/rC:-.8675,.4975,0;;2.6373,-2.9311,0;3.0404,-3.8462,0;3.3189,-.3429,0;2.6488,.4014,0;4.2232,-2.2271,0;-.8675,1.5027,0;.8675,1.5027,0;3.2237,-2.121,0;.8675,.4975,0;4.04,-3.9524,0;4.6365,-3.1434,0;2.8166,-1.2076,0;1.7328,-.0038,0;7.9496,-5.019,0;7.5427,-5.9343,0;7.2065,-4.3476,0;6.5439,-5.8279,0;6.3409,-4.8485,0;3.852,-5.6742,0;0,2.0104,0;1.8374,-1.0029,0;5.6309,-3.249,0;4.4431,-4.8676,0;-1.3001,.2469,0;0,-.5,0;2.1401,-2.8783,0;2.7455,-4.25,0;3.8162,-.2913,0;2.7533,.8903,0;4.5164,-1.8221,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.3825,-5.2691,0;8.2438,-4.6148,0;7.4384,-6.4233,0;8.0182,-6.0888,0;7.5784,-4.0134,0;6.9126,-3.9431,0;6.0464,-5.8783,0;6.5426,-6.3279,0;5.8649,-5.0015,0;3.4487,-5.3787,0;4.2553,-5.9698,0;3.5565,-6.0775,0;
Duplicates	CHEMBL111699
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111699.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111699.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111699.sdf