CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189277_t1 (2531340)

Formula C₁₈H₁₀N₂O₃

MW 302.29

InChIKey PGXPPFMLWSPULP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 37

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.0404

PSA 67.48

MR 89.0717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.06057

PM7_Total_Energy_ev -3603.37362

PM7_Electronic_Energy_ev -25417.45765

PM7_Dipole_Debye 1.19244

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 290.17

PM7_COSMO_Volue_cubic_ang 321.69

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 3.2102235629240816

OPENEYE_Name 20-oxa-3,10-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-1,4,6,8,12,14,16,18-octaene-11,21-dione

SMILES c1ccc2c(c1)c3cc(=O)n4c5ccccc5[nH]c4c3c(=O)o2

Canonical_SMILES O=c1oc2ccccc2c2c1c1[nH]c3c(n1c(=O)c2)cccc3

InChI 1/C18H10N2O3/c21-15-9-11-10-5-1-4-8-14(10)23-18(22)16(11)17-19-12-6-2-3-7-13(12)20(15)17/h1-9,19H

InChI_3D 1S/C18H10N2O3/c21-15-9-11-10-5-1-4-8-14(10)23-18(22)16(11)17-19-12-6-2-3-7-13(12)20(15)17/h1-9,19H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,14,9,15,10,11,12,17,16,13,18,19,20,23,21,22/rA:33nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s9d14;d13s15;s14;s16;s10s13;s11s13s17;d18;s12s18;d17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s19;/rC:.0063,-1.0093,0;-7.8503,-1.525,0;-7.8485,-2.5432,0;;-.863,-1.514,0;-6.9711,-1.0198,0;-6.9724,-3.0463,0;-.8708,.4947,0;-1.733,-1.0148,0;-6.0957,-1.5275,0;-6.0989,-2.5418,0;-1.7345,-.0092,0;-4.3443,-1.5252,0;-2.5917,-2.5399,0;-2.5985,-1.5207,0;-3.4713,-1.0197,0;-3.4702,-3.0462,0;-3.4771,-.0188,0;-5.2267,-1.0118,0;-4.3463,-2.5396,0;-4.3466,.4752,0;-2.613,.4894,0;-3.4709,-4.0462,0;.4404,-1.2574,0;-8.2833,-1.2749,0;-8.281,-2.7941,0;.4314,.2529,0;-.8617,-2.014,0;-6.9701,-.5198,0;-6.9718,-3.5463,0;-.8737,.9947,0;-2.1579,-2.7886,0;-5.2289,-.5118,0;

Duplicates CHEMBL5189277_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189277_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189277_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189277_t1.sdf

Formula	C₁₈H₁₀N₂O₃
MW	302.29
InChIKey	PGXPPFMLWSPULP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	37
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.0404
PSA	67.48
MR	89.0717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.06057
PM7_Total_Energy_ev	-3603.37362
PM7_Electronic_Energy_ev	-25417.45765
PM7_Dipole_Debye	1.19244
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	290.17
PM7_COSMO_Volue_cubic_ang	321.69
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	3.2102235629240816
OPENEYE_Name	20-oxa-3,10-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-1,4,6,8,12,14,16,18-octaene-11,21-dione
SMILES	c1ccc2c(c1)c3cc(=O)n4c5ccccc5[nH]c4c3c(=O)o2
Canonical_SMILES	O=c1oc2ccccc2c2c1c1[nH]c3c(n1c(=O)c2)cccc3
InChI	1/C18H10N2O3/c21-15-9-11-10-5-1-4-8-14(10)23-18(22)16(11)17-19-12-6-2-3-7-13(12)20(15)17/h1-9,19H
InChI_3D	1S/C18H10N2O3/c21-15-9-11-10-5-1-4-8-14(10)23-18(22)16(11)17-19-12-6-2-3-7-13(12)20(15)17/h1-9,19H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,14,9,15,10,11,12,17,16,13,18,19,20,23,21,22/rA:33nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s9d14;d13s15;s14;s16;s10s13;s11s13s17;d18;s12s18;d17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s19;/rC:.0063,-1.0093,0;-7.8503,-1.525,0;-7.8485,-2.5432,0;;-.863,-1.514,0;-6.9711,-1.0198,0;-6.9724,-3.0463,0;-.8708,.4947,0;-1.733,-1.0148,0;-6.0957,-1.5275,0;-6.0989,-2.5418,0;-1.7345,-.0092,0;-4.3443,-1.5252,0;-2.5917,-2.5399,0;-2.5985,-1.5207,0;-3.4713,-1.0197,0;-3.4702,-3.0462,0;-3.4771,-.0188,0;-5.2267,-1.0118,0;-4.3463,-2.5396,0;-4.3466,.4752,0;-2.613,.4894,0;-3.4709,-4.0462,0;.4404,-1.2574,0;-8.2833,-1.2749,0;-8.281,-2.7941,0;.4314,.2529,0;-.8617,-2.014,0;-6.9701,-.5198,0;-6.9718,-3.5463,0;-.8737,.9947,0;-2.1579,-2.7886,0;-5.2289,-.5118,0;
Duplicates	CHEMBL5189277_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189277_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189277_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189277_t1.sdf