CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193153_s0_p7 (2535620)

Formula C₂₀H₂₀N₂O₄

MW 352.39

InChIKey QRCYJPJDPYKBIR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 2.362

PSA 83.56

MR 105.14

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.73225

PM7_Total_Energy_ev -4275.84729

PM7_Electronic_Energy_ev -31212.36395

PM7_Dipole_Debye 17.50947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.375

PM7_LUMO_Energy_ev -1.65

PM7_COSMO_Area_square_ang 371.84

PM7_COSMO_Volue_cubic_ang 415.76

PM7_Electron_Affinity_ev 1.65

PM7_Ionization_Energy_ev 8.375

PM7_Energy_Gap_ev 6.725

PM7_Global_Hardness_ev 3.3625

PM7_Global_Softness_ev 0.29739776951672864

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -0.840625

PM7_Electrophilicity_ev 3.7360827137546466

OPENEYE_Name 1-[[4-[(5~{S})-5-(4-hydroxyphenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate

SMILES c1cc(ccc1C2=NOC(C2)c3ccc(cc3)O)C[NH+]4CC(C4)C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1C[N@@H+](C1)Cc1ccc(cc1)C1=NO[C@@H](C1)c1ccc(cc1)O

InChI 1/C20H20N2O4/c23-17-7-5-15(6-8-17)19-9-18(21-26-19)14-3-1-13(2-4-14)10-22-11-16(12-22)20(24)25/h1-8,16,19,23H,9-12H2,(H,24,25)/f/h22H

InChI_3D 1S/C20H20N2O4/c23-17-7-5-15(6-8-17)19-9-18(21-26-19)14-3-1-13(2-4-14)10-22-11-16(12-22)20(24)25/h1-8,16,19,23H,9-12H2,(H,24,25)/p+1/t19-/m0/s1

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,15,20,16,17,11,9,10,19,12,13,18,14,21,22,25,23,26,24/E:(1,2)(3,4)(5,6)(7,8)(11,12)(24,25)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNN+OOOO-HHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s13;;;s10s15;s14s16s17;s11;d13;s16s17s20;d14;s18s21;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s25;s22;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;-1.8078,1.8128,0;-.3064,2.6824,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-2.3116,2.6826,0;-.8103,3.5522,0;1.5883,-.8097,0;-.8077,1.8171,0;2.768,-2.4376,0;-1.8154,3.5567,0;1.0015,0,0;5.9249,-5.0897,0;;4.7513,-3.4703,0;4.5284,-4.8667,0;-.3065,.9518,0;5.3381,-4.2799,0;3.3548,-3.2473,0;1.3133,.9518,0;3.9416,-4.057,0;6.9195,-4.9863,0;.5008,1.5426,0;-2.3166,4.4221,0;5.517,-6.0027,0;2.7859,-.2467,0;.6804,-1.7726,0;-2.0565,1.3791,0;.1936,2.6824,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-2.8116,2.6804,0;-.5596,3.9849,0;.0518,-.4973,0;-.4893,-.1031,0;5.1562,-3.1769,0;4.4579,-3.0654,0;4.1235,-5.1601,0;4.8218,-5.2716,0;-.7634,.7487,0;5.7429,-3.9865,0;2.95,-3.5407,0;3.7597,-2.9539,0;-2.8166,4.4213,0;3.5368,-4.3505,0;

Duplicates CHEMBL5193153_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193153_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193153_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193153_s0_p7.sdf

Formula	C₂₀H₂₀N₂O₄
MW	352.39
InChIKey	QRCYJPJDPYKBIR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	2.362
PSA	83.56
MR	105.14
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.73225
PM7_Total_Energy_ev	-4275.84729
PM7_Electronic_Energy_ev	-31212.36395
PM7_Dipole_Debye	17.50947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.375
PM7_LUMO_Energy_ev	-1.65
PM7_COSMO_Area_square_ang	371.84
PM7_COSMO_Volue_cubic_ang	415.76
PM7_Electron_Affinity_ev	1.65
PM7_Ionization_Energy_ev	8.375
PM7_Energy_Gap_ev	6.725
PM7_Global_Hardness_ev	3.3625
PM7_Global_Softness_ev	0.29739776951672864
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-0.840625
PM7_Electrophilicity_ev	3.7360827137546466
OPENEYE_Name	1-[[4-[(5~{S})-5-(4-hydroxyphenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1C2=NOC(C2)c3ccc(cc3)O)C[NH+]4CC(C4)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1C[N@@H+](C1)Cc1ccc(cc1)C1=NO[C@@H](C1)c1ccc(cc1)O
InChI	1/C20H20N2O4/c23-17-7-5-15(6-8-17)19-9-18(21-26-19)14-3-1-13(2-4-14)10-22-11-16(12-22)20(24)25/h1-8,16,19,23H,9-12H2,(H,24,25)/f/h22H
InChI_3D	1S/C20H20N2O4/c23-17-7-5-15(6-8-17)19-9-18(21-26-19)14-3-1-13(2-4-14)10-22-11-16(12-22)20(24)25/h1-8,16,19,23H,9-12H2,(H,24,25)/p+1/t19-/m0/s1
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,15,20,16,17,11,9,10,19,12,13,18,14,21,22,25,23,26,24/E:(1,2)(3,4)(5,6)(7,8)(11,12)(24,25)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNN+OOOO-HHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s13;;;s10s15;s14s16s17;s11;d13;s16s17s20;d14;s18s21;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s25;s22;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;-1.8078,1.8128,0;-.3064,2.6824,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-2.3116,2.6826,0;-.8103,3.5522,0;1.5883,-.8097,0;-.8077,1.8171,0;2.768,-2.4376,0;-1.8154,3.5567,0;1.0015,0,0;5.9249,-5.0897,0;;4.7513,-3.4703,0;4.5284,-4.8667,0;-.3065,.9518,0;5.3381,-4.2799,0;3.3548,-3.2473,0;1.3133,.9518,0;3.9416,-4.057,0;6.9195,-4.9863,0;.5008,1.5426,0;-2.3166,4.4221,0;5.517,-6.0027,0;2.7859,-.2467,0;.6804,-1.7726,0;-2.0565,1.3791,0;.1936,2.6824,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-2.8116,2.6804,0;-.5596,3.9849,0;.0518,-.4973,0;-.4893,-.1031,0;5.1562,-3.1769,0;4.4579,-3.0654,0;4.1235,-5.1601,0;4.8218,-5.2716,0;-.7634,.7487,0;5.7429,-3.9865,0;2.95,-3.5407,0;3.7597,-2.9539,0;-2.8166,4.4213,0;3.5368,-4.3505,0;
Duplicates	CHEMBL5193153_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193153_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193153_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193153_s0_p7.sdf