CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197466_p0 (2540338)

Formula C₂₆H₂₃NO₄

MW 413.47

InChIKey GSJORLUCZQNLJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.6027

PSA 62.91

MR 125.355

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.8487

PM7_Total_Energy_ev -4870.09211

PM7_Electronic_Energy_ev -39518.28446

PM7_Dipole_Debye 4.74389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 431.34

PM7_COSMO_Volue_cubic_ang 487.22

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 3.2054342564870257

OPENEYE_Name 5-hydroxy-7-[4-(morpholinomethyl)phenyl]-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)c4ccc(cc4)CN5CCOCC5

Canonical_SMILES Oc1cc(cc2c1c(=O)cc(o2)c1ccccc1)c1ccc(cc1)CN1CCOCC1

InChI 1/C26H23NO4/c28-22-14-21(19-8-6-18(7-9-19)17-27-10-12-30-13-11-27)15-25-26(22)23(29)16-24(31-25)20-4-2-1-3-5-20/h1-9,14-16,28H,10-13,17H2

InChI_3D 1S/C26H23NO4/c28-22-14-21(19-8-6-18(7-9-19)17-27-10-12-30-13-11-27)15-25-26(22)23(29)16-24(31-25)20-4-2-1-3-5-20/h1-9,14-16,28H,10-13,17H2

AuxInfo 1/0/N:1,2,3,6,7,8,9,4,5,22,23,24,25,11,10,19,26,16,12,14,13,18,21,20,17,15,27,31,28,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11s12;d6s7;;s8d9;s10d15;d11s15;;s14d19;s15s19;;;s22;s23;s16;s22s23s26;d21;s17s20;s24s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:5.1942,-10.0448,0;4.3269,-10.5427,0;5.2024,-9.0448,0;0,-4.0104,0;1.735,-4.0104,0;3.4591,-10.0355,0;4.3346,-8.5376,0;0,-3.0052,0;1.735,-3.0052,0;1.74,-6.0082,0;-.005,-6.0081,0;.8675,-4.5079,0;.8675,-5.5079,0;3.4585,-9.0304,0;.8575,-7.5147,0;.8675,-2.4975,0;1.7317,-7.0151,0;-.0051,-7.0088,0;1.7209,-9.0255,0;2.5952,-8.5258,0;.853,-8.5162,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-.4975,0;-.0158,-9.0113,0;2.6016,-7.5167,0;.8675,1.5129,0;-.8728,-7.5057,0;5.6259,-10.2971,0;4.325,-11.0427,0;5.6371,-8.7978,0;-.4326,-4.261,0;2.1677,-4.261,0;3.0255,-10.2845,0;4.3387,-8.0376,0;-.4337,-2.7565,0;2.1688,-2.7565,0;2.1737,-5.7593,0;-.4376,-5.7575,0;1.7181,-9.5255,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;-.8746,-8.0057,0;

Duplicates CHEMBL5197466_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197466_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197466_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197466_p0.sdf

Formula	C₂₆H₂₃NO₄
MW	413.47
InChIKey	GSJORLUCZQNLJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.6027
PSA	62.91
MR	125.355
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.8487
PM7_Total_Energy_ev	-4870.09211
PM7_Electronic_Energy_ev	-39518.28446
PM7_Dipole_Debye	4.74389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	431.34
PM7_COSMO_Volue_cubic_ang	487.22
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	3.2054342564870257
OPENEYE_Name	5-hydroxy-7-[4-(morpholinomethyl)phenyl]-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)c4ccc(cc4)CN5CCOCC5
Canonical_SMILES	Oc1cc(cc2c1c(=O)cc(o2)c1ccccc1)c1ccc(cc1)CN1CCOCC1
InChI	1/C26H23NO4/c28-22-14-21(19-8-6-18(7-9-19)17-27-10-12-30-13-11-27)15-25-26(22)23(29)16-24(31-25)20-4-2-1-3-5-20/h1-9,14-16,28H,10-13,17H2
InChI_3D	1S/C26H23NO4/c28-22-14-21(19-8-6-18(7-9-19)17-27-10-12-30-13-11-27)15-25-26(22)23(29)16-24(31-25)20-4-2-1-3-5-20/h1-9,14-16,28H,10-13,17H2
AuxInfo	1/0/N:1,2,3,6,7,8,9,4,5,22,23,24,25,11,10,19,26,16,12,14,13,18,21,20,17,15,27,31,28,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11s12;d6s7;;s8d9;s10d15;d11s15;;s14d19;s15s19;;;s22;s23;s16;s22s23s26;d21;s17s20;s24s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:5.1942,-10.0448,0;4.3269,-10.5427,0;5.2024,-9.0448,0;0,-4.0104,0;1.735,-4.0104,0;3.4591,-10.0355,0;4.3346,-8.5376,0;0,-3.0052,0;1.735,-3.0052,0;1.74,-6.0082,0;-.005,-6.0081,0;.8675,-4.5079,0;.8675,-5.5079,0;3.4585,-9.0304,0;.8575,-7.5147,0;.8675,-2.4975,0;1.7317,-7.0151,0;-.0051,-7.0088,0;1.7209,-9.0255,0;2.5952,-8.5258,0;.853,-8.5162,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-.4975,0;-.0158,-9.0113,0;2.6016,-7.5167,0;.8675,1.5129,0;-.8728,-7.5057,0;5.6259,-10.2971,0;4.325,-11.0427,0;5.6371,-8.7978,0;-.4326,-4.261,0;2.1677,-4.261,0;3.0255,-10.2845,0;4.3387,-8.0376,0;-.4337,-2.7565,0;2.1688,-2.7565,0;2.1737,-5.7593,0;-.4376,-5.7575,0;1.7181,-9.5255,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;-.8746,-8.0057,0;
Duplicates	CHEMBL5197466_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197466_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197466_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197466_p0.sdf