CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193838 (2536391)

Formula C₁₆H₁₀N₂O₃

MW 278.27

InChIKey IUQWBNCOXQWGRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.364

PSA 60.67

MR 79.159

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.80203

PM7_Total_Energy_ev -3357.49459

PM7_Electronic_Energy_ev -22364.63019

PM7_Dipole_Debye 3.28537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -1.666

PM7_COSMO_Area_square_ang 281.62

PM7_COSMO_Volue_cubic_ang 306.05

PM7_Electron_Affinity_ev 1.666

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -5.367

PM7_Electronigativity_ev 5.367

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 3.8914737908673334

OPENEYE_Name (2-oxo-1,6-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5(16),6,8,10,12,14-heptaen-12-yl) acetate

SMILES c1cc(cc2c1n3c4c2ccnc4ccc3=O)OC(=O)C

Canonical_SMILES CC(=O)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)cc3

InChI 1/C16H10N2O3/c1-9(19)21-10-2-4-14-12(8-10)11-6-7-17-13-3-5-15(20)18(14)16(11)13/h2-8H,1H3

InChI_3D 1S/C16H10N2O3/c1-9(19)21-10-2-4-14-12(8-10)11-6-7-17-13-3-5-15(20)18(14)16(11)13/h2-8H,1H3

AuxInfo 1/0/N:16,2,12,1,13,3,5,4,15,10,6,7,11,8,14,9,17,18,20,19,21/rA:31nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;;d3;s3;s4s6;s1d7;d6;s2d4;s9;s11;d12;s13;;s15;s5d11;s8s9s14;d14;d15;s10s15;s1;s2;s3;s4;s5;s12;s13;s16;s16;s16;/rC:.8746,.5018,0;;4.3466,-1.511,0;.8746,-1.5166,0;5.2191,-1.0129,0;3.4816,-1.0092,0;1.7439,-1.0092,0;1.7439,0,0;3.4837,-.0038,0;0,-1.0092,0;4.3507,.5,0;4.3709,1.5064,0;3.497,2.0198,0;2.6126,1.5205,0;-1.732,-1.0074,0;-2.5986,-1.5065,0;5.2212,-.0073,0;2.6097,.5097,0;1.7497,2.0259,0;-1.731,-.0074,0;-.8665,-1.5083,0;.8753,1.0018,0;-.4327,.2506,0;4.3449,-2.011,0;.8753,-2.0166,0;5.6512,-1.2644,0;4.8073,1.7504,0;3.5013,2.5198,0;-2.8481,-1.0732,0;-3.0319,-1.756,0;-2.3491,-1.9397,0;

Duplicates CHEMBL5193838

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193838.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193838.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193838.sdf

Formula	C₁₆H₁₀N₂O₃
MW	278.27
InChIKey	IUQWBNCOXQWGRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.364
PSA	60.67
MR	79.159
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.80203
PM7_Total_Energy_ev	-3357.49459
PM7_Electronic_Energy_ev	-22364.63019
PM7_Dipole_Debye	3.28537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-1.666
PM7_COSMO_Area_square_ang	281.62
PM7_COSMO_Volue_cubic_ang	306.05
PM7_Electron_Affinity_ev	1.666
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-5.367
PM7_Electronigativity_ev	5.367
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	3.8914737908673334
OPENEYE_Name	(2-oxo-1,6-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5(16),6,8,10,12,14-heptaen-12-yl) acetate
SMILES	c1cc(cc2c1n3c4c2ccnc4ccc3=O)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)cc3
InChI	1/C16H10N2O3/c1-9(19)21-10-2-4-14-12(8-10)11-6-7-17-13-3-5-15(20)18(14)16(11)13/h2-8H,1H3
InChI_3D	1S/C16H10N2O3/c1-9(19)21-10-2-4-14-12(8-10)11-6-7-17-13-3-5-15(20)18(14)16(11)13/h2-8H,1H3
AuxInfo	1/0/N:16,2,12,1,13,3,5,4,15,10,6,7,11,8,14,9,17,18,20,19,21/rA:31nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;;d3;s3;s4s6;s1d7;d6;s2d4;s9;s11;d12;s13;;s15;s5d11;s8s9s14;d14;d15;s10s15;s1;s2;s3;s4;s5;s12;s13;s16;s16;s16;/rC:.8746,.5018,0;;4.3466,-1.511,0;.8746,-1.5166,0;5.2191,-1.0129,0;3.4816,-1.0092,0;1.7439,-1.0092,0;1.7439,0,0;3.4837,-.0038,0;0,-1.0092,0;4.3507,.5,0;4.3709,1.5064,0;3.497,2.0198,0;2.6126,1.5205,0;-1.732,-1.0074,0;-2.5986,-1.5065,0;5.2212,-.0073,0;2.6097,.5097,0;1.7497,2.0259,0;-1.731,-.0074,0;-.8665,-1.5083,0;.8753,1.0018,0;-.4327,.2506,0;4.3449,-2.011,0;.8753,-2.0166,0;5.6512,-1.2644,0;4.8073,1.7504,0;3.5013,2.5198,0;-2.8481,-1.0732,0;-3.0319,-1.756,0;-2.3491,-1.9397,0;
Duplicates	CHEMBL5193838
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193838.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193838.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193838.sdf