CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109868_p0 (10635)

Formula C₁₉H₁₉NO₄

MW 325.36

InChIKey RYAGSEGCTZMUMA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.9836

PSA 85.69

MR 93.5634

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.67249

PM7_Total_Energy_ev -3956.65668

PM7_Electronic_Energy_ev -27569.32254

PM7_Dipole_Debye 4.02204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 358.47

PM7_COSMO_Volue_cubic_ang 384.62

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 2.8167708408843786

OPENEYE_Name 7-(4-aminobutoxy)-3-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCN)O

Canonical_SMILES NCCCCOc1ccc2c(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

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

AuxInfo 1/0/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)/rA:43nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/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;/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;-.4502,6.7544,0;-1.3163,6.7518,0;7.3775,-1.7692,0;

Duplicates CHEMBL109868_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109868_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109868_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109868_p0.sdf

Formula	C₁₉H₁₉NO₄
MW	325.36
InChIKey	RYAGSEGCTZMUMA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.9836
PSA	85.69
MR	93.5634
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.67249
PM7_Total_Energy_ev	-3956.65668
PM7_Electronic_Energy_ev	-27569.32254
PM7_Dipole_Debye	4.02204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	358.47
PM7_COSMO_Volue_cubic_ang	384.62
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	2.8167708408843786
OPENEYE_Name	7-(4-aminobutoxy)-3-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCN)O
Canonical_SMILES	NCCCCOc1ccc2c(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
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
AuxInfo	1/0/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)/rA:43nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/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;/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;-.4502,6.7544,0;-1.3163,6.7518,0;7.3775,-1.7692,0;
Duplicates	CHEMBL109868_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109868_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109868_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109868_p0.sdf