CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3363 (1203)

Formula C₁₄H₈N₂O

MW 220.23

InChIKey ZERVJPYNQLONEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.4387

PSA 34.37

MR 67.66

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.20076

PM7_Total_Energy_ev -2494.03633

PM7_Electronic_Energy_ev -15684.06618

PM7_Dipole_Debye 2.60211

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -1.601

PM7_COSMO_Area_square_ang 228.27

PM7_COSMO_Volue_cubic_ang 245.51

PM7_Electron_Affinity_ev 1.601

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -5.352

PM7_Electronigativity_ev 5.352

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 3.8181690215942417

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

SMILES c1ccc2c(c1)c3ccnc4c3n2c(=O)cc4

Canonical_SMILES O=c1ccc2c3n1c1ccccc1c3ccn2

InChI 1/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H

InChI_3D 1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H

AuxInfo 1/0/N:1,2,3,4,12,13,5,6,7,8,11,9,14,10,15,16,17/rA:25nCCCCCCCCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;s11;d12;s13;s6d11;s9s10s14;d14;s1;s2;s3;s4;s5;s6;s12;s13;/rC:;0,-1.0092,0;.8746,.5018,0;.8746,-1.5166,0;2.6126,1.5205,0;3.497,2.0198,0;1.7439,0,0;2.6097,.5097,0;1.7439,-1.0092,0;3.4837,-.0038,0;4.3507,.5,0;5.2212,-.0073,0;5.2191,-1.0129,0;4.3466,-1.511,0;4.3709,1.5064,0;3.4816,-1.0092,0;4.3431,-2.511,0;-.4327,.2506,0;-.4333,-1.2587,0;.8753,1.0018,0;.8753,-2.0166,0;2.1812,1.7732,0;3.5013,2.5198,0;5.655,.2414,0;5.6512,-1.2644,0;

Duplicates ChEBI3363

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3363.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3363.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3363.sdf

Formula	C₁₄H₈N₂O
MW	220.23
InChIKey	ZERVJPYNQLONEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.4387
PSA	34.37
MR	67.66
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.20076
PM7_Total_Energy_ev	-2494.03633
PM7_Electronic_Energy_ev	-15684.06618
PM7_Dipole_Debye	2.60211
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-1.601
PM7_COSMO_Area_square_ang	228.27
PM7_COSMO_Volue_cubic_ang	245.51
PM7_Electron_Affinity_ev	1.601
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-5.352
PM7_Electronigativity_ev	5.352
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	3.8181690215942417
OPENEYE_Name	1,6-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
SMILES	c1ccc2c(c1)c3ccnc4c3n2c(=O)cc4
Canonical_SMILES	O=c1ccc2c3n1c1ccccc1c3ccn2
InChI	1/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H
InChI_3D	1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H
AuxInfo	1/0/N:1,2,3,4,12,13,5,6,7,8,11,9,14,10,15,16,17/rA:25nCCCCCCCCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;s11;d12;s13;s6d11;s9s10s14;d14;s1;s2;s3;s4;s5;s6;s12;s13;/rC:;0,-1.0092,0;.8746,.5018,0;.8746,-1.5166,0;2.6126,1.5205,0;3.497,2.0198,0;1.7439,0,0;2.6097,.5097,0;1.7439,-1.0092,0;3.4837,-.0038,0;4.3507,.5,0;5.2212,-.0073,0;5.2191,-1.0129,0;4.3466,-1.511,0;4.3709,1.5064,0;3.4816,-1.0092,0;4.3431,-2.511,0;-.4327,.2506,0;-.4333,-1.2587,0;.8753,1.0018,0;.8753,-2.0166,0;2.1812,1.7732,0;3.5013,2.5198,0;5.655,.2414,0;5.6512,-1.2644,0;
Duplicates	ChEBI3363
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3363.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3363.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3363.sdf