CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5059_s0_p0 (2124)

Formula C₂₀H₁₉NO₄

MW 337.37

InChIKey YTRPTVLTUWVLKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.5758

PSA 73.91

MR 100.857

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.09259

PM7_Total_Energy_ev -4079.67533

PM7_Electronic_Energy_ev -32661.94647

PM7_Dipole_Debye 4.98844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 330.86

PM7_COSMO_Volue_cubic_ang 397.92

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 2.975861529141691

OPENEYE_Name 5,7-dihydroxy-8-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)c(c(cc3O)O)C4CCCN4C

Canonical_SMILES CN1CCC[C@@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccccc1)O

InChI 1/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)10-15(23)19-16(24)11-17(25-20(18)19)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22-23H,5,8-9H2,1H3

InChI_3D 1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)10-15(23)19-16(24)11-17(25-20(18)19)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22-23H,5,8-9H2,1H3/t13-/m1/s1

AuxInfo 1/0/N:20,1,2,3,16,4,5,17,18,6,13,7,19,12,11,15,14,9,8,10,21,25,24,22,23/E:(3,4)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;;s7d13;s8s13;;s16;s16;s9s17;;s18s19s20;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s24;s25;/rC:4.1415,5.4055,0;5.0545,4.9974,0;3.3282,4.8237,0;5.1551,3.9972,0;3.4288,3.8235,0;3.9377,-1.1736,0;4.3428,3.4052,0;4.6482,.4104,0;2.9108,.2372,0;3.7298,.8231,0;4.7467,-.5848,0;3.0198,-.7626,0;5.3615,1.9975,0;4.4429,2.4102,0;5.4605,.9962,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;6.3721,.585,0;3.6233,1.8216,0;5.6592,-.9939,0;2.2113,-1.3511,0;4.0914,5.903,0;5.4598,5.2901,0;2.8726,5.0297,0;5.6116,3.7932,0;3.0222,3.5326,0;3.9896,-1.6709,0;5.7674,2.2895,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;6.0645,-.7011,0;2.264,-1.8484,0;

Duplicates ChEBI5059_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5059_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5059_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5059_s0_p0.sdf

Formula	C₂₀H₁₉NO₄
MW	337.37
InChIKey	YTRPTVLTUWVLKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.5758
PSA	73.91
MR	100.857
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.09259
PM7_Total_Energy_ev	-4079.67533
PM7_Electronic_Energy_ev	-32661.94647
PM7_Dipole_Debye	4.98844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	330.86
PM7_COSMO_Volue_cubic_ang	397.92
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	2.975861529141691
OPENEYE_Name	5,7-dihydroxy-8-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c(c(cc3O)O)C4CCCN4C
Canonical_SMILES	CN1CCC[C@@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccccc1)O
InChI	1/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)10-15(23)19-16(24)11-17(25-20(18)19)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22-23H,5,8-9H2,1H3
InChI_3D	1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)10-15(23)19-16(24)11-17(25-20(18)19)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22-23H,5,8-9H2,1H3/t13-/m1/s1
AuxInfo	1/0/N:20,1,2,3,16,4,5,17,18,6,13,7,19,12,11,15,14,9,8,10,21,25,24,22,23/E:(3,4)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;;s7d13;s8s13;;s16;s16;s9s17;;s18s19s20;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s24;s25;/rC:4.1415,5.4055,0;5.0545,4.9974,0;3.3282,4.8237,0;5.1551,3.9972,0;3.4288,3.8235,0;3.9377,-1.1736,0;4.3428,3.4052,0;4.6482,.4104,0;2.9108,.2372,0;3.7298,.8231,0;4.7467,-.5848,0;3.0198,-.7626,0;5.3615,1.9975,0;4.4429,2.4102,0;5.4605,.9962,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;6.3721,.585,0;3.6233,1.8216,0;5.6592,-.9939,0;2.2113,-1.3511,0;4.0914,5.903,0;5.4598,5.2901,0;2.8726,5.0297,0;5.6116,3.7932,0;3.0222,3.5326,0;3.9896,-1.6709,0;5.7674,2.2895,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;6.0645,-.7011,0;2.264,-1.8484,0;
Duplicates	ChEBI5059_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5059_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5059_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5059_s0_p0.sdf