CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110518_s0_p0 (11371)

Formula C₂₀H₂₆N₂O₃

MW 342.44

InChIKey FTTRSWRVANNDLF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 3.4829

PSA 63.08

MR 100.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.74228

PM7_Total_Energy_ev -4063.79494

PM7_Electronic_Energy_ev -33425.93556

PM7_Dipole_Debye 3.92763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.477

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 366.01

PM7_COSMO_Volue_cubic_ang 433.94

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.477

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -4.615

PM7_Electronigativity_ev 4.615

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 2.7574087260486793

OPENEYE_Name (2~{R})-1-[(~{E})-3,4-dihydro-2~{H}-benzo[g][1]benzoxepin-1-ylideneamino]oxy-3-(isopropylamino)propan-2-ol

SMILES c1ccc2c(c1)ccc3c2C(=NOCC(CNC(C)C)O)CCCO3

Canonical_SMILES O[C@@H](CO/N=C/1CCCOc2c1c1ccccc1cc2)CNC(C)C

InChI 1/C20H26N2O3/c1-14(2)21-12-16(23)13-25-22-18-8-5-11-24-19-10-9-15-6-3-4-7-17(15)20(18)19/h3-4,6-7,9-10,14,16,21,23H,5,8,11-13H2,1-2H3

InChI_3D 1S/C20H26N2O3/c1-14(2)21-12-16(23)13-25-22-18-8-5-11-24-19-10-9-15-6-3-4-7-17(15)20(18)19/h3-4,6-7,9-10,14,16,21,23H,5,8,11-13H2,1-2H3/b22-18+/t16-/m1/s1

AuxInfo 1/0/N:15,16,1,2,13,3,4,12,5,6,14,17,18,19,7,20,8,11,10,9,22,21,24,23,25/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;s6d9;s9;s11;s12;s13;;;;;s15s16;s17s18;w11;s17s19;s10s14;s20;s18s21;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;s24;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;1,-1.7321,0;1.5,-2.5981,0;2.5,-2.5981,0;.8765,-3.3799,0;1.099,-4.3548,0;2,-4.7887,0;2.901,-4.3548,0;-5.9286,-2.3395,0;-4.0175,-1.75,0;-3.7034,-3.2229,0;-1.7535,-3.6679,0;-4.9731,-2.0448,0;-2.7284,-3.4454,0;-.0984,-3.1574,0;-4.6783,-3.0004,0;3.1235,-3.3799,0;-2.5059,-2.4705,0;-.7786,-3.8904,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;.9878,-4.8423,0;.599,-4.3548,0;2.3117,-5.1796,0;1.6883,-5.1796,0;3.401,-4.3548,0;3.0122,-4.8423,0;-6.076,-1.8617,0;-5.7813,-2.8173,0;-6.4064,-2.4869,0;-3.8701,-2.2278,0;-4.1649,-1.2722,0;-3.5397,-1.6026,0;-3.8146,-3.7103,0;-3.5921,-2.7354,0;-1.6423,-3.1805,0;-1.8648,-4.1554,0;-5.1204,-1.567,0;-2.8397,-3.9329,0;-5.0184,-3.3669,0;-2.0281,-2.3231,0;

Duplicates CHEMBL110518_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110518_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110518_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110518_s0_p0.sdf

Formula	C₂₀H₂₆N₂O₃
MW	342.44
InChIKey	FTTRSWRVANNDLF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	3.4829
PSA	63.08
MR	100.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.74228
PM7_Total_Energy_ev	-4063.79494
PM7_Electronic_Energy_ev	-33425.93556
PM7_Dipole_Debye	3.92763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.477
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	366.01
PM7_COSMO_Volue_cubic_ang	433.94
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.477
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-4.615
PM7_Electronigativity_ev	4.615
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	2.7574087260486793
OPENEYE_Name	(2~{R})-1-[(~{E})-3,4-dihydro-2~{H}-benzo[g][1]benzoxepin-1-ylideneamino]oxy-3-(isopropylamino)propan-2-ol
SMILES	c1ccc2c(c1)ccc3c2C(=NOCC(CNC(C)C)O)CCCO3
Canonical_SMILES	O[C@@H](CO/N=C/1CCCOc2c1c1ccccc1cc2)CNC(C)C
InChI	1/C20H26N2O3/c1-14(2)21-12-16(23)13-25-22-18-8-5-11-24-19-10-9-15-6-3-4-7-17(15)20(18)19/h3-4,6-7,9-10,14,16,21,23H,5,8,11-13H2,1-2H3
InChI_3D	1S/C20H26N2O3/c1-14(2)21-12-16(23)13-25-22-18-8-5-11-24-19-10-9-15-6-3-4-7-17(15)20(18)19/h3-4,6-7,9-10,14,16,21,23H,5,8,11-13H2,1-2H3/b22-18+/t16-/m1/s1
AuxInfo	1/0/N:15,16,1,2,13,3,4,12,5,6,14,17,18,19,7,20,8,11,10,9,22,21,24,23,25/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;s6d9;s9;s11;s12;s13;;;;;s15s16;s17s18;w11;s17s19;s10s14;s20;s18s21;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;s24;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;1,-1.7321,0;1.5,-2.5981,0;2.5,-2.5981,0;.8765,-3.3799,0;1.099,-4.3548,0;2,-4.7887,0;2.901,-4.3548,0;-5.9286,-2.3395,0;-4.0175,-1.75,0;-3.7034,-3.2229,0;-1.7535,-3.6679,0;-4.9731,-2.0448,0;-2.7284,-3.4454,0;-.0984,-3.1574,0;-4.6783,-3.0004,0;3.1235,-3.3799,0;-2.5059,-2.4705,0;-.7786,-3.8904,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;.9878,-4.8423,0;.599,-4.3548,0;2.3117,-5.1796,0;1.6883,-5.1796,0;3.401,-4.3548,0;3.0122,-4.8423,0;-6.076,-1.8617,0;-5.7813,-2.8173,0;-6.4064,-2.4869,0;-3.8701,-2.2278,0;-4.1649,-1.2722,0;-3.5397,-1.6026,0;-3.8146,-3.7103,0;-3.5921,-2.7354,0;-1.6423,-3.1805,0;-1.8648,-4.1554,0;-5.1204,-1.567,0;-2.8397,-3.9329,0;-5.0184,-3.3669,0;-2.0281,-2.3231,0;
Duplicates	CHEMBL110518_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110518_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110518_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110518_s0_p0.sdf