CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6011_s0_p0 (2627)

Formula C₂₀H₁₉NO₄

MW 337.37

InChIKey OTHGANFGYSWHJH-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 -96.97007

PM7_Total_Energy_ev -4079.5462

PM7_Electronic_Energy_ev -31409.47771

PM7_Dipole_Debye 5.61815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.364

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 344.56

PM7_COSMO_Volue_cubic_ang 392.51

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.364

PM7_Energy_Gap_ev 7.371

PM7_Global_Hardness_ev 3.6855

PM7_Global_Softness_ev 0.271333604666938

PM7_Chemical_Potential_ev -4.6785

PM7_Electronigativity_ev 4.6785

PM7_Back_Donation_Energy_ev -0.921375

PM7_Electrophilicity_ev 2.969524114774115

OPENEYE_Name 5,7-dihydroxy-6-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)C4CCCN4C)O

Canonical_SMILES Oc1cc2oc(cc(=O)c2c(c1[C@@H]1CCCN1C)O)c1ccccc1

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

InChI_3D 1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)11-17-19(20(18)24)15(23)10-16(25-17)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22,24H,5,8-9H2,1H3/t13-/m0/s1

AuxInfo 1/0/N:20,1,2,3,16,4,5,17,18,13,6,7,19,11,15,14,10,9,8,12,21,24,22,25,23/E:(3,4)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;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:8.5027,-3.2349,0;7.6922,-3.8206,0;8.4066,-2.2395,0;6.7761,-3.4067,0;7.4906,-1.8256,0;4.6462,.4193,0;6.6707,-2.4071,0;3.9257,-1.1712,0;2.9108,.2372,0;4.743,-.5831,0;3.7263,.8258,0;3.0151,-.7579,0;4.9421,-2.5836,0;5.7594,-1.9953,0;4.0258,-2.1677,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;3.2133,-2.7506,0;5.6605,-.9911,0;3.6219,1.8203,0;2.2039,-1.3427,0;8.9584,-3.4408,0;7.7424,-4.3181,0;8.8131,-1.9485,0;6.3709,-3.6996,0;7.4425,-1.3279,0;5.0516,.712,0;4.9914,-3.0811,0;.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;3.1652,2.0238,0;2.2543,-1.8402,0;

Duplicates ChEBI6011_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6011_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6011_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6011_s0_p0.sdf

Formula	C₂₀H₁₉NO₄
MW	337.37
InChIKey	OTHGANFGYSWHJH-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	-96.97007
PM7_Total_Energy_ev	-4079.5462
PM7_Electronic_Energy_ev	-31409.47771
PM7_Dipole_Debye	5.61815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.364
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	344.56
PM7_COSMO_Volue_cubic_ang	392.51
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.364
PM7_Energy_Gap_ev	7.371
PM7_Global_Hardness_ev	3.6855
PM7_Global_Softness_ev	0.271333604666938
PM7_Chemical_Potential_ev	-4.6785
PM7_Electronigativity_ev	4.6785
PM7_Back_Donation_Energy_ev	-0.921375
PM7_Electrophilicity_ev	2.969524114774115
OPENEYE_Name	5,7-dihydroxy-6-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)C4CCCN4C)O
Canonical_SMILES	Oc1cc2oc(cc(=O)c2c(c1[C@@H]1CCCN1C)O)c1ccccc1
InChI	1/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)11-17-19(20(18)24)15(23)10-16(25-17)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22,24H,5,8-9H2,1H3
InChI_3D	1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)11-17-19(20(18)24)15(23)10-16(25-17)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22,24H,5,8-9H2,1H3/t13-/m0/s1
AuxInfo	1/0/N:20,1,2,3,16,4,5,17,18,13,6,7,19,11,15,14,10,9,8,12,21,24,22,25,23/E:(3,4)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;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:8.5027,-3.2349,0;7.6922,-3.8206,0;8.4066,-2.2395,0;6.7761,-3.4067,0;7.4906,-1.8256,0;4.6462,.4193,0;6.6707,-2.4071,0;3.9257,-1.1712,0;2.9108,.2372,0;4.743,-.5831,0;3.7263,.8258,0;3.0151,-.7579,0;4.9421,-2.5836,0;5.7594,-1.9953,0;4.0258,-2.1677,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;3.2133,-2.7506,0;5.6605,-.9911,0;3.6219,1.8203,0;2.2039,-1.3427,0;8.9584,-3.4408,0;7.7424,-4.3181,0;8.8131,-1.9485,0;6.3709,-3.6996,0;7.4425,-1.3279,0;5.0516,.712,0;4.9914,-3.0811,0;.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;3.1652,2.0238,0;2.2543,-1.8402,0;
Duplicates	ChEBI6011_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6011_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6011_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6011_s0_p0.sdf