CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110518_s0_p7 (11372)

Formula C₂₀H₂₇N₂O₃

MW 343.44

InChIKey FTTRSWRVANNDLF-OZVZAGPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 2.0658

PSA 67.66

MR 101.739

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.81171

PM7_Total_Energy_ev -4071.67639

PM7_Electronic_Energy_ev -35757.1235

PM7_Dipole_Debye 7.03451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.379

PM7_LUMO_Energy_ev -3.63

PM7_COSMO_Area_square_ang 339.39

PM7_COSMO_Volue_cubic_ang 434.19

PM7_Electron_Affinity_ev 3.63

PM7_Ionization_Energy_ev 11.379

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -7.5045

PM7_Electronigativity_ev 7.5045

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 7.267714576074332

OPENEYE_Name [(2~{R})-3-[(~{E})-3,4-dihydro-2~{H}-benzo[g][1]benzoxepin-1-ylideneamino]oxy-2-hydroxy-propyl]-isopropyl-ammonium

SMILES c1ccc2c(c1)ccc3c2C(=NOCC(C[NH2+]C(C)C)O)CCCO3

Canonical_SMILES O[C@@H](CO/N=C/1CCCOc2c1c1ccccc1cc2)C[NH2+]C(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/p+1/fC20H27N2O3/h21H/q+1

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/p+1/b22-18+/t16-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-5.4307,-1.8029,0;-5.8758,-3.7528,0;-3.7034,-3.2229,0;-1.7535,-3.6679,0;-5.6532,-2.7778,0;-2.7284,-3.4454,0;-.0984,-3.1574,0;-4.6783,-3.0004,0;3.1235,-3.3799,0;-2.951,-4.4203,0;-.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;-5.9182,-1.6916,0;-4.9432,-1.9142,0;-5.3194,-1.3154,0;-5.3883,-3.864,0;-6.3632,-3.6415,0;-5.987,-4.2402,0;-3.5921,-2.7354,0;-3.8146,-3.7103,0;-1.8648,-4.1554,0;-1.6423,-3.1805,0;-6.1407,-2.6666,0;-2.6172,-2.9579,0;-4.7896,-3.4878,0;-3.4288,-4.5677,0;-4.567,-2.5129,0;

Duplicates CHEMBL110518_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110518_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110518_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110518_s0_p7.sdf

Formula	C₂₀H₂₇N₂O₃
MW	343.44
InChIKey	FTTRSWRVANNDLF-OZVZAGPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	2.0658
PSA	67.66
MR	101.739
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.81171
PM7_Total_Energy_ev	-4071.67639
PM7_Electronic_Energy_ev	-35757.1235
PM7_Dipole_Debye	7.03451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.379
PM7_LUMO_Energy_ev	-3.63
PM7_COSMO_Area_square_ang	339.39
PM7_COSMO_Volue_cubic_ang	434.19
PM7_Electron_Affinity_ev	3.63
PM7_Ionization_Energy_ev	11.379
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-7.5045
PM7_Electronigativity_ev	7.5045
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	7.267714576074332
OPENEYE_Name	[(2~{R})-3-[(~{E})-3,4-dihydro-2~{H}-benzo[g][1]benzoxepin-1-ylideneamino]oxy-2-hydroxy-propyl]-isopropyl-ammonium
SMILES	c1ccc2c(c1)ccc3c2C(=NOCC(C[NH2+]C(C)C)O)CCCO3
Canonical_SMILES	O[C@@H](CO/N=C/1CCCOc2c1c1ccccc1cc2)C[NH2+]C(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/p+1/fC20H27N2O3/h21H/q+1
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/p+1/b22-18+/t16-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-5.4307,-1.8029,0;-5.8758,-3.7528,0;-3.7034,-3.2229,0;-1.7535,-3.6679,0;-5.6532,-2.7778,0;-2.7284,-3.4454,0;-.0984,-3.1574,0;-4.6783,-3.0004,0;3.1235,-3.3799,0;-2.951,-4.4203,0;-.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;-5.9182,-1.6916,0;-4.9432,-1.9142,0;-5.3194,-1.3154,0;-5.3883,-3.864,0;-6.3632,-3.6415,0;-5.987,-4.2402,0;-3.5921,-2.7354,0;-3.8146,-3.7103,0;-1.8648,-4.1554,0;-1.6423,-3.1805,0;-6.1407,-2.6666,0;-2.6172,-2.9579,0;-4.7896,-3.4878,0;-3.4288,-4.5677,0;-4.567,-2.5129,0;
Duplicates	CHEMBL110518_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110518_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110518_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110518_s0_p7.sdf