CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195089 (2537761)

Formula C₁₇H₉NO₃

MW 275.26

InChIKey VSNMXDCLXCFLSX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.1749

PSA 48.42

MR 76.6745

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.72242

PM7_Total_Energy_ev -3279.59584

PM7_Electronic_Energy_ev -21932.40578

PM7_Dipole_Debye 5.62895

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -1.918

PM7_COSMO_Area_square_ang 265.52

PM7_COSMO_Volue_cubic_ang 290.34

PM7_Electron_Affinity_ev 1.918

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 6.984

PM7_Global_Hardness_ev 3.492

PM7_Global_Softness_ev 0.286368843069874

PM7_Chemical_Potential_ev -5.41

PM7_Electronigativity_ev 5.41

PM7_Back_Donation_Energy_ev -0.873

PM7_Electrophilicity_ev 4.19073596792669

OPENEYE_Name 5,7-dioxa-13-azapentacyclo[10.7.1.0^{2,10}.0^{4,8}.0^{16,20}]icosa-1(19),2,4(8),9,12,14,16(20),17-octaen-11-one

SMILES c1cc2ccnc3c2c(c1)-c4cc5c(cc4C3=O)OCO5

Canonical_SMILES O=C1c2cc3OCOc3cc2c2c3c1nccc3ccc2

InChI 1/C17H9NO3/c19-17-12-7-14-13(20-8-21-14)6-11(12)10-3-1-2-9-4-5-18-16(17)15(9)10/h1-7H,8H2

InChI_3D 1S/C17H9NO3/c19-17-12-7-14-13(20-8-21-14)6-11(12)10-3-1-2-9-4-5-18-16(17)15(9)10/h1-7H,8H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,17,8,10,11,12,13,14,9,15,16,18,19,20,21/rA:30nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;;;;d4;s2s4;d8;d3s9;d5s10;d6s11;s5;s6d13;s9;s12s15;;s7d15;d16;s13s17;s14s17;s1;s2;s3;s4;s5;s6;s7;s17;s17;/rC:;-.5,-.866,0;1,0,0;-.5,-2.5981,0;3,0,0;4,-1.7321,0;0,-3.4641,0;0,-1.7321,0;1,-1.7321,0;1.5,-.866,0;2.5,-.866,0;3,-1.7321,0;4,0,0;4.5,-.866,0;1.5,-2.5981,0;2.5,-2.5981,0;5.5827,.3364,0;1,-3.4641,0;3,-3.4641,0;4.6691,.7431,0;5.4781,-.6581,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-1,-2.5981,0;2.75,.433,0;4.25,-2.1651,0;-.25,-3.8971,0;5.7372,.8119,0;6.0718,.2324,0;

Duplicates CHEMBL5195089

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195089.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195089.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195089.sdf

Formula	C₁₇H₉NO₃
MW	275.26
InChIKey	VSNMXDCLXCFLSX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.1749
PSA	48.42
MR	76.6745
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.72242
PM7_Total_Energy_ev	-3279.59584
PM7_Electronic_Energy_ev	-21932.40578
PM7_Dipole_Debye	5.62895
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-1.918
PM7_COSMO_Area_square_ang	265.52
PM7_COSMO_Volue_cubic_ang	290.34
PM7_Electron_Affinity_ev	1.918
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	6.984
PM7_Global_Hardness_ev	3.492
PM7_Global_Softness_ev	0.286368843069874
PM7_Chemical_Potential_ev	-5.41
PM7_Electronigativity_ev	5.41
PM7_Back_Donation_Energy_ev	-0.873
PM7_Electrophilicity_ev	4.19073596792669
OPENEYE_Name	5,7-dioxa-13-azapentacyclo[10.7.1.0^{2,10}.0^{4,8}.0^{16,20}]icosa-1(19),2,4(8),9,12,14,16(20),17-octaen-11-one
SMILES	c1cc2ccnc3c2c(c1)-c4cc5c(cc4C3=O)OCO5
Canonical_SMILES	O=C1c2cc3OCOc3cc2c2c3c1nccc3ccc2
InChI	1/C17H9NO3/c19-17-12-7-14-13(20-8-21-14)6-11(12)10-3-1-2-9-4-5-18-16(17)15(9)10/h1-7H,8H2
InChI_3D	1S/C17H9NO3/c19-17-12-7-14-13(20-8-21-14)6-11(12)10-3-1-2-9-4-5-18-16(17)15(9)10/h1-7H,8H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,17,8,10,11,12,13,14,9,15,16,18,19,20,21/rA:30nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;;;;d4;s2s4;d8;d3s9;d5s10;d6s11;s5;s6d13;s9;s12s15;;s7d15;d16;s13s17;s14s17;s1;s2;s3;s4;s5;s6;s7;s17;s17;/rC:;-.5,-.866,0;1,0,0;-.5,-2.5981,0;3,0,0;4,-1.7321,0;0,-3.4641,0;0,-1.7321,0;1,-1.7321,0;1.5,-.866,0;2.5,-.866,0;3,-1.7321,0;4,0,0;4.5,-.866,0;1.5,-2.5981,0;2.5,-2.5981,0;5.5827,.3364,0;1,-3.4641,0;3,-3.4641,0;4.6691,.7431,0;5.4781,-.6581,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-1,-2.5981,0;2.75,.433,0;4.25,-2.1651,0;-.25,-3.8971,0;5.7372,.8119,0;6.0718,.2324,0;
Duplicates	CHEMBL5195089
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195089.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195089.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195089.sdf