CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31222 (9209)

Formula C₁₆H₁₁NO₃

MW 265.27

InChIKey UJOHABFHKQHIKS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 35

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.4395

PSA 40.46

MR 75.891

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.88663

PM7_Total_Energy_ev -3184.86893

PM7_Electronic_Energy_ev -21410.83827

PM7_Dipole_Debye 3.2425

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 261.02

PM7_COSMO_Volue_cubic_ang 284.57

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -4.7585

PM7_Electronigativity_ev 4.7585

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 2.9108268736341434

OPENEYE_Name 5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-1(19),2,4(8),9,15,17-hexaen-11-one

SMILES c1cc2c3cc4c(cc3c(=O)n5c2c(c1)CC5)OCO4

Canonical_SMILES O=c1c2cc3OCOc3cc2c2c3n1CCc3ccc2

InChI 1/C16H11NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-3,6-7H,4-5,8H2

InChI_3D 1S/C16H11NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-3,6-7H,4-5,8H2

AuxInfo 1/0/N:1,3,2,14,15,4,5,16,9,6,7,8,11,12,10,13,17,18,19,20/rA:31nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d3;d6s9;s4;s5d11;s8;s9;s14;;s10s13s15;d13;s11s16;s12s16;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;1.3601,-.0378,0;-1.5,-2.5981,0;-.5,-4.3301,0;0,-1.7321,0;-.5,-2.5981,0;0,-3.4641,0;1.6691,-.9889,0;1,-1.7321,0;-2,-3.4641,0;-1.5,-4.3301,0;1,-3.4641,0;2.5827,-1.3956,0;2.4781,-2.3902,0;-3.0827,-4.6665,0;1.5,-2.5981,0;1.5,-4.3301,0;-2.9781,-3.672,0;-2.1691,-5.0733,0;-.25,.433,0;-1,-.866,0;1.6947,.3337,0;-1.75,-2.1651,0;-.25,-4.7631,0;2.7372,-.9201,0;3.0717,-1.4996,0;2.9781,-2.3902,0;2.5304,-2.8874,0;-3.2372,-5.1421,0;-3.5718,-4.5626,0;

Duplicates ChEBI31222

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31222.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31222.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31222.sdf

Formula	C₁₆H₁₁NO₃
MW	265.27
InChIKey	UJOHABFHKQHIKS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	35
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.4395
PSA	40.46
MR	75.891
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.88663
PM7_Total_Energy_ev	-3184.86893
PM7_Electronic_Energy_ev	-21410.83827
PM7_Dipole_Debye	3.2425
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	261.02
PM7_COSMO_Volue_cubic_ang	284.57
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-4.7585
PM7_Electronigativity_ev	4.7585
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	2.9108268736341434
OPENEYE_Name	5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-1(19),2,4(8),9,15,17-hexaen-11-one
SMILES	c1cc2c3cc4c(cc3c(=O)n5c2c(c1)CC5)OCO4
Canonical_SMILES	O=c1c2cc3OCOc3cc2c2c3n1CCc3ccc2
InChI	1/C16H11NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-3,6-7H,4-5,8H2
InChI_3D	1S/C16H11NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-3,6-7H,4-5,8H2
AuxInfo	1/0/N:1,3,2,14,15,4,5,16,9,6,7,8,11,12,10,13,17,18,19,20/rA:31nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d3;d6s9;s4;s5d11;s8;s9;s14;;s10s13s15;d13;s11s16;s12s16;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;1.3601,-.0378,0;-1.5,-2.5981,0;-.5,-4.3301,0;0,-1.7321,0;-.5,-2.5981,0;0,-3.4641,0;1.6691,-.9889,0;1,-1.7321,0;-2,-3.4641,0;-1.5,-4.3301,0;1,-3.4641,0;2.5827,-1.3956,0;2.4781,-2.3902,0;-3.0827,-4.6665,0;1.5,-2.5981,0;1.5,-4.3301,0;-2.9781,-3.672,0;-2.1691,-5.0733,0;-.25,.433,0;-1,-.866,0;1.6947,.3337,0;-1.75,-2.1651,0;-.25,-4.7631,0;2.7372,-.9201,0;3.0717,-1.4996,0;2.9781,-2.3902,0;2.5304,-2.8874,0;-3.2372,-5.1421,0;-3.5718,-4.5626,0;
Duplicates	ChEBI31222
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31222.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31222.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31222.sdf