CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199544 (2542523)

Formula C₂₀H₁₆N₂O₄

MW 348.36

InChIKey WBLUYASSOGHQQA-PKSOQXRJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 3.115

PSA 72.58

MR 97.5754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.05121

PM7_Total_Energy_ev -4224.57974

PM7_Electronic_Energy_ev -33110.28381

PM7_Dipole_Debye 6.16881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.319

PM7_LUMO_Energy_ev -0.442

PM7_COSMO_Area_square_ang 328.45

PM7_COSMO_Volue_cubic_ang 378.31

PM7_Electron_Affinity_ev 0.442

PM7_Ionization_Energy_ev 8.319

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 2.4360518281071473

OPENEYE_Name (3~{S},4~{S})-3-(1,3-benzodioxol-5-yl)-2-oxa-6,11-diazatetracyclo[7.5.2.0^{4,15}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraen-5-one

SMILES c1cc2c(cc1C3C4c5c6c(c[nH]c6ccc5O3)CCNC4=O)OCO2

Canonical_SMILES O=C1NCCc2c3c4[C@H]1[C@H](Oc4ccc3[nH]c2)c1ccc2c(c1)OCO2

InChI 1/C20H16N2O4/c23-20-18-17-14(4-2-12-16(17)11(8-22-12)5-6-21-20)26-19(18)10-1-3-13-15(7-10)25-9-24-13/h1-4,7-8,18-19,22H,5-6,9H2,(H,21,23)/f/h21H

InChI_3D 1S/C20H16N2O4/c23-20-18-17-14(4-2-12-16(17)11(8-22-12)5-6-21-20)26-19(18)10-1-3-13-15(7-10)25-9-24-13/h1-4,7-8,18-19,22H,5-6,9H2,(H,21,23)/t18-,19+/m0/s1

AuxInfo 1/1/N:1,2,3,4,16,17,5,6,18,8,9,11,13,12,14,7,10,19,20,15,22,21,23,24,25,26/F:m/rA:42cCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;d6s7;s7;s2d7;s4d10;s3;s5d13;;s9;s16;;s10s15;s8s19;s6s11;s15s17;d15;s13s18;s14s18;s12s20;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;-3.9624,-.3422,0;.868,.5079,0;-3.0118,-.0319,0;.868,-1.5037,0;-4.825,-2.7997,0;-3.4249,-1.9887,0;0,-1.0058,0;-3.8303,-2.9029,0;-2.4743,-1.6784,0;-4.169,-1.3207,0;-2.2677,-.7,0;1.736,0,0;1.736,-1.0071,0;-1.218,-2.9676,0;-3.4707,-3.8359,0;-2.5565,-4.2414,0;3.2858,-.5036,0;-1.6075,-2.1772,0;-.8653,-1.507,0;-5.0343,-1.8219,0;-1.6235,-3.8817,0;-.2183,-2.9924,0;2.6938,.311,0;2.6938,-1.3184,0;-1.2733,-.594,0;-.4337,.2487,0;-4.3345,-.0082,0;.868,1.0079,0;-2.9085,.4573,0;.8677,-2.0037,0;-5.159,-3.1718,0;-3.5482,-4.3299,0;-3.9678,-3.8889,0;-2.2621,-4.6455,0;-2.8707,-4.6304,0;3.6573,-.169,0;3.6574,-.8382,0;-2.0038,-2.4821,0;-.5709,-1.9111,0;-5.4913,-1.6191,0;-1.2788,-4.2439,0;

Duplicates CHEMBL5199544

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199544.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199544.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199544.sdf

Formula	C₂₀H₁₆N₂O₄
MW	348.36
InChIKey	WBLUYASSOGHQQA-PKSOQXRJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	3.115
PSA	72.58
MR	97.5754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.05121
PM7_Total_Energy_ev	-4224.57974
PM7_Electronic_Energy_ev	-33110.28381
PM7_Dipole_Debye	6.16881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.319
PM7_LUMO_Energy_ev	-0.442
PM7_COSMO_Area_square_ang	328.45
PM7_COSMO_Volue_cubic_ang	378.31
PM7_Electron_Affinity_ev	0.442
PM7_Ionization_Energy_ev	8.319
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	2.4360518281071473
OPENEYE_Name	(3~{S},4~{S})-3-(1,3-benzodioxol-5-yl)-2-oxa-6,11-diazatetracyclo[7.5.2.0^{4,15}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraen-5-one
SMILES	c1cc2c(cc1C3C4c5c6c(c[nH]c6ccc5O3)CCNC4=O)OCO2
Canonical_SMILES	O=C1NCCc2c3c4[C@H]1[C@H](Oc4ccc3[nH]c2)c1ccc2c(c1)OCO2
InChI	1/C20H16N2O4/c23-20-18-17-14(4-2-12-16(17)11(8-22-12)5-6-21-20)26-19(18)10-1-3-13-15(7-10)25-9-24-13/h1-4,7-8,18-19,22H,5-6,9H2,(H,21,23)/f/h21H
InChI_3D	1S/C20H16N2O4/c23-20-18-17-14(4-2-12-16(17)11(8-22-12)5-6-21-20)26-19(18)10-1-3-13-15(7-10)25-9-24-13/h1-4,7-8,18-19,22H,5-6,9H2,(H,21,23)/t18-,19+/m0/s1
AuxInfo	1/1/N:1,2,3,4,16,17,5,6,18,8,9,11,13,12,14,7,10,19,20,15,22,21,23,24,25,26/F:m/rA:42cCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;d6s7;s7;s2d7;s4d10;s3;s5d13;;s9;s16;;s10s15;s8s19;s6s11;s15s17;d15;s13s18;s14s18;s12s20;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;-3.9624,-.3422,0;.868,.5079,0;-3.0118,-.0319,0;.868,-1.5037,0;-4.825,-2.7997,0;-3.4249,-1.9887,0;0,-1.0058,0;-3.8303,-2.9029,0;-2.4743,-1.6784,0;-4.169,-1.3207,0;-2.2677,-.7,0;1.736,0,0;1.736,-1.0071,0;-1.218,-2.9676,0;-3.4707,-3.8359,0;-2.5565,-4.2414,0;3.2858,-.5036,0;-1.6075,-2.1772,0;-.8653,-1.507,0;-5.0343,-1.8219,0;-1.6235,-3.8817,0;-.2183,-2.9924,0;2.6938,.311,0;2.6938,-1.3184,0;-1.2733,-.594,0;-.4337,.2487,0;-4.3345,-.0082,0;.868,1.0079,0;-2.9085,.4573,0;.8677,-2.0037,0;-5.159,-3.1718,0;-3.5482,-4.3299,0;-3.9678,-3.8889,0;-2.2621,-4.6455,0;-2.8707,-4.6304,0;3.6573,-.169,0;3.6574,-.8382,0;-2.0038,-2.4821,0;-.5709,-1.9111,0;-5.4913,-1.6191,0;-1.2788,-4.2439,0;
Duplicates	CHEMBL5199544
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199544.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199544.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199544.sdf