CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI715_t1 (173)

Formula C₁₄H₈N₂O₂

MW 236.23

InChIKey IZNXKZBIIFOWPU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 1.732

PSA 54.34

MR 70.4857

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.7203

PM7_Total_Energy_ev -2788.45976

PM7_Electronic_Energy_ev -17675.66677

PM7_Dipole_Debye 7.96393

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.049

PM7_LUMO_Energy_ev -1.852

PM7_COSMO_Area_square_ang 235.45

PM7_COSMO_Volue_cubic_ang 255.78

PM7_Electron_Affinity_ev 1.852

PM7_Ionization_Energy_ev 8.049

PM7_Energy_Gap_ev 6.197

PM7_Global_Hardness_ev 3.0985

PM7_Global_Softness_ev 0.32273680813296757

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -0.774625

PM7_Electrophilicity_ev 3.954728134581249

OPENEYE_Name 1,6-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione

SMILES c1cc2c(c3cc[nH]c4c3n2c(=O)cc4)c(=O)c1

Canonical_SMILES O=c1cccc2c1c1cc[nH]c3c1n2c(=O)cc3

InChI 1/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,15H

InChI_3D 1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,15H

AuxInfo 1/0/N:1,2,3,12,13,4,5,6,11,8,10,14,7,9,15,16,18,17/rA:26nCCCCCCCCCCCCCCNNOOHHHHHHHH/rB:s1;d1;;d4;s4;d6;d2s7;s6;s3s7;d9;s11;d12;s13;s5s11;s8s9s14;d14;d10;s1;s2;s3;s4;s5;s12;s13;s15;/rC:;.8746,.5018,0;0,-1.0092,0;4.3466,-1.511,0;5.2191,-1.0129,0;3.4816,-1.0092,0;1.7439,-1.0092,0;1.7439,0,0;3.4837,-.0038,0;.8746,-1.5166,0;4.3507,.5,0;4.3709,1.5064,0;3.497,2.0198,0;2.6126,1.5205,0;5.2212,-.0073,0;2.6097,.5097,0;1.7497,2.0259,0;.8759,-2.5166,0;-.4327,.2506,0;.8753,1.0018,0;-.4333,-1.2587,0;4.3449,-2.011,0;5.6512,-1.2644,0;4.8073,1.7504,0;3.5013,2.5198,0;5.655,.2414,0;

Duplicates ChEBI715_t1;ChEBI165177

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI715_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI715_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI715_t1.sdf

Formula	C₁₄H₈N₂O₂
MW	236.23
InChIKey	IZNXKZBIIFOWPU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	1.732
PSA	54.34
MR	70.4857
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.7203
PM7_Total_Energy_ev	-2788.45976
PM7_Electronic_Energy_ev	-17675.66677
PM7_Dipole_Debye	7.96393
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.049
PM7_LUMO_Energy_ev	-1.852
PM7_COSMO_Area_square_ang	235.45
PM7_COSMO_Volue_cubic_ang	255.78
PM7_Electron_Affinity_ev	1.852
PM7_Ionization_Energy_ev	8.049
PM7_Energy_Gap_ev	6.197
PM7_Global_Hardness_ev	3.0985
PM7_Global_Softness_ev	0.32273680813296757
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-0.774625
PM7_Electrophilicity_ev	3.954728134581249
OPENEYE_Name	1,6-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione
SMILES	c1cc2c(c3cc[nH]c4c3n2c(=O)cc4)c(=O)c1
Canonical_SMILES	O=c1cccc2c1c1cc[nH]c3c1n2c(=O)cc3
InChI	1/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,15H
InChI_3D	1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,15H
AuxInfo	1/0/N:1,2,3,12,13,4,5,6,11,8,10,14,7,9,15,16,18,17/rA:26nCCCCCCCCCCCCCCNNOOHHHHHHHH/rB:s1;d1;;d4;s4;d6;d2s7;s6;s3s7;d9;s11;d12;s13;s5s11;s8s9s14;d14;d10;s1;s2;s3;s4;s5;s12;s13;s15;/rC:;.8746,.5018,0;0,-1.0092,0;4.3466,-1.511,0;5.2191,-1.0129,0;3.4816,-1.0092,0;1.7439,-1.0092,0;1.7439,0,0;3.4837,-.0038,0;.8746,-1.5166,0;4.3507,.5,0;4.3709,1.5064,0;3.497,2.0198,0;2.6126,1.5205,0;5.2212,-.0073,0;2.6097,.5097,0;1.7497,2.0259,0;.8759,-2.5166,0;-.4327,.2506,0;.8753,1.0018,0;-.4333,-1.2587,0;4.3449,-2.011,0;5.6512,-1.2644,0;4.8073,1.7504,0;3.5013,2.5198,0;5.655,.2414,0;
Duplicates	ChEBI715_t1;ChEBI165177
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI715_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI715_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI715_t1.sdf