CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189277_t0 (2531339)

Formula C₁₈H₁₀N₂O₃

MW 302.29

InChIKey OFURPHHBUOGVAZ-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 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.4527

PSA 67.74

MR 88.269

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.32253

PM7_Total_Energy_ev -3602.2116

PM7_Electronic_Energy_ev -25330.63588

PM7_Dipole_Debye 8.12313

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 292.88

PM7_COSMO_Volue_cubic_ang 323.69

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 7.405

PM7_Global_Hardness_ev 3.7025

PM7_Global_Softness_ev 0.2700877785280216

PM7_Chemical_Potential_ev -5.1525

PM7_Electronigativity_ev 5.1525

PM7_Back_Donation_Energy_ev -0.925625

PM7_Electrophilicity_ev 3.585179777177583

OPENEYE_Name 11-hydroxy-20-oxa-3,10-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-one

SMILES c1ccc2c(c1)c3cc(n4c5ccccc5nc4c3c(=O)o2)O

Canonical_SMILES O=c1oc2ccccc2c2c1c1nc3c(n1c(c2)O)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/h1-9,21H

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/h1-9,21H

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;;;s9s14;s13d15;d14;s16;s10d13;s11s13s17;d18;s12s18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s23;/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;-3.0381,-4.2965,0;

Duplicates CHEMBL5189277_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189277_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189277_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189277_t0.sdf

Formula	C₁₈H₁₀N₂O₃
MW	302.29
InChIKey	OFURPHHBUOGVAZ-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	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.4527
PSA	67.74
MR	88.269
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.32253
PM7_Total_Energy_ev	-3602.2116
PM7_Electronic_Energy_ev	-25330.63588
PM7_Dipole_Debye	8.12313
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	292.88
PM7_COSMO_Volue_cubic_ang	323.69
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	7.405
PM7_Global_Hardness_ev	3.7025
PM7_Global_Softness_ev	0.2700877785280216
PM7_Chemical_Potential_ev	-5.1525
PM7_Electronigativity_ev	5.1525
PM7_Back_Donation_Energy_ev	-0.925625
PM7_Electrophilicity_ev	3.585179777177583
OPENEYE_Name	11-hydroxy-20-oxa-3,10-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-one
SMILES	c1ccc2c(c1)c3cc(n4c5ccccc5nc4c3c(=O)o2)O
Canonical_SMILES	O=c1oc2ccccc2c2c1c1nc3c(n1c(c2)O)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/h1-9,21H
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/h1-9,21H
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;;;s9s14;s13d15;d14;s16;s10d13;s11s13s17;d18;s12s18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s23;/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;-3.0381,-4.2965,0;
Duplicates	CHEMBL5189277_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189277_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189277_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189277_t0.sdf