CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109868_p7 (10636)

Formula C₁₉H₂₀NO₄

MW 326.37

InChIKey RYAGSEGCTZMUMA-QYVGHCMLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.5665

PSA 87.31

MR 94.8211

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.78494

PM7_Total_Energy_ev -3963.32783

PM7_Electronic_Energy_ev -27858.68466

PM7_Dipole_Debye 45.0195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.212

PM7_LUMO_Energy_ev -4.252

PM7_COSMO_Area_square_ang 360.92

PM7_COSMO_Volue_cubic_ang 387.25

PM7_Electron_Affinity_ev 4.252

PM7_Ionization_Energy_ev 10.212

PM7_Energy_Gap_ev 5.96

PM7_Global_Hardness_ev 2.98

PM7_Global_Softness_ev 0.33557046979865773

PM7_Chemical_Potential_ev -7.232

PM7_Electronigativity_ev 7.232

PM7_Back_Donation_Energy_ev -0.745

PM7_Electrophilicity_ev 8.775473825503356

OPENEYE_Name 4-[3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxybutylammonium

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCC[NH3+])O

Canonical_SMILES [NH3+]CCCCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O

InChI 1/C19H19NO4/c20-9-1-2-10-23-15-7-8-16-18(11-15)24-12-17(19(16)22)13-3-5-14(21)6-4-13/h3-8,11-12,21H,1-2,9-10,20H2/p+1/fC19H20NO4/h20H/q+1

InChI_3D 1S/C19H19NO4/c20-9-1-2-10-23-15-7-8-16-18(11-15)24-12-17(19(16)22)13-3-5-14(21)6-4-13/h3-8,11-12,21H,1-2,9-10,20H2/p+1

AuxInfo 1/1/N:16,17,1,2,4,5,6,3,18,19,7,13,8,11,12,9,14,10,15,20,23,21,24,22/E:(3,4)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;s16;s16;s17;s18;d15;s10s13;s11;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s20;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-.8765,4.5031,0;-.8735,3.5031,0;-.8795,5.5031,0;-.8705,2.5031,0;-.8825,6.5031,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-.3765,4.5046,0;-1.3765,4.5016,0;-1.3735,3.5016,0;-.3735,3.5046,0;-.3795,5.5046,0;-1.3795,5.5016,0;-1.3705,2.5016,0;-.3705,2.5046,0;-.3825,6.5046,0;-1.3825,6.5016,0;7.3775,-1.7692,0;-.884,7.0031,0;

Duplicates CHEMBL109868_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109868_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109868_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109868_p7.sdf

Formula	C₁₉H₂₀NO₄
MW	326.37
InChIKey	RYAGSEGCTZMUMA-QYVGHCMLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.5665
PSA	87.31
MR	94.8211
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.78494
PM7_Total_Energy_ev	-3963.32783
PM7_Electronic_Energy_ev	-27858.68466
PM7_Dipole_Debye	45.0195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.212
PM7_LUMO_Energy_ev	-4.252
PM7_COSMO_Area_square_ang	360.92
PM7_COSMO_Volue_cubic_ang	387.25
PM7_Electron_Affinity_ev	4.252
PM7_Ionization_Energy_ev	10.212
PM7_Energy_Gap_ev	5.96
PM7_Global_Hardness_ev	2.98
PM7_Global_Softness_ev	0.33557046979865773
PM7_Chemical_Potential_ev	-7.232
PM7_Electronigativity_ev	7.232
PM7_Back_Donation_Energy_ev	-0.745
PM7_Electrophilicity_ev	8.775473825503356
OPENEYE_Name	4-[3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxybutylammonium
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCC[NH3+])O
Canonical_SMILES	[NH3+]CCCCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O
InChI	1/C19H19NO4/c20-9-1-2-10-23-15-7-8-16-18(11-15)24-12-17(19(16)22)13-3-5-14(21)6-4-13/h3-8,11-12,21H,1-2,9-10,20H2/p+1/fC19H20NO4/h20H/q+1
InChI_3D	1S/C19H19NO4/c20-9-1-2-10-23-15-7-8-16-18(11-15)24-12-17(19(16)22)13-3-5-14(21)6-4-13/h3-8,11-12,21H,1-2,9-10,20H2/p+1
AuxInfo	1/1/N:16,17,1,2,4,5,6,3,18,19,7,13,8,11,12,9,14,10,15,20,23,21,24,22/E:(3,4)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;s16;s16;s17;s18;d15;s10s13;s11;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s20;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-.8765,4.5031,0;-.8735,3.5031,0;-.8795,5.5031,0;-.8705,2.5031,0;-.8825,6.5031,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-.3765,4.5046,0;-1.3765,4.5016,0;-1.3735,3.5016,0;-.3735,3.5046,0;-.3795,5.5046,0;-1.3795,5.5016,0;-1.3705,2.5016,0;-.3705,2.5046,0;-.3825,6.5046,0;-1.3825,6.5016,0;7.3775,-1.7692,0;-.884,7.0031,0;
Duplicates	CHEMBL109868_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109868_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109868_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109868_p7.sdf