CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI715_t0 (172)

Formula C₁₄H₈N₂O₂

MW 236.23

InChIKey KXFAUPPCQVBDBN-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 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.1443

PSA 54.6

MR 69.683

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.0275

PM7_Total_Energy_ev -2789.44293

PM7_Electronic_Energy_ev -17670.19623

PM7_Dipole_Debye 3.21704

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -1.555

PM7_COSMO_Area_square_ang 235.72

PM7_COSMO_Volue_cubic_ang 256.38

PM7_Electron_Affinity_ev 1.555

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -5.281

PM7_Electronigativity_ev 5.281

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 3.7424800053676863

OPENEYE_Name 11-hydroxy-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 c1cc2c(c3ccnc4c3n2c(=O)cc4)c(c1)O

Canonical_SMILES Oc1cccc2c1c1ccnc3c1n2c(=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/h1-7,17H

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/h1-7,17H

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:d1;s1;;d4;s4;s6;s2d7;d6;d3s7;s9;s11;d12;s13;s5d11;s8s9s14;d14;s10;s1;s2;s3;s4;s5;s12;s13;s18;/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;1.3093,-2.766,0;

Duplicates ChEBI715_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI715_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI715_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI715_t0.sdf

Formula	C₁₄H₈N₂O₂
MW	236.23
InChIKey	KXFAUPPCQVBDBN-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	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.1443
PSA	54.6
MR	69.683
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.0275
PM7_Total_Energy_ev	-2789.44293
PM7_Electronic_Energy_ev	-17670.19623
PM7_Dipole_Debye	3.21704
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-1.555
PM7_COSMO_Area_square_ang	235.72
PM7_COSMO_Volue_cubic_ang	256.38
PM7_Electron_Affinity_ev	1.555
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-5.281
PM7_Electronigativity_ev	5.281
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	3.7424800053676863
OPENEYE_Name	11-hydroxy-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	c1cc2c(c3ccnc4c3n2c(=O)cc4)c(c1)O
Canonical_SMILES	Oc1cccc2c1c1ccnc3c1n2c(=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/h1-7,17H
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/h1-7,17H
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:d1;s1;;d4;s4;s6;s2d7;d6;d3s7;s9;s11;d12;s13;s5d11;s8s9s14;d14;s10;s1;s2;s3;s4;s5;s12;s13;s18;/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;1.3093,-2.766,0;
Duplicates	ChEBI715_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI715_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI715_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI715_t0.sdf