CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32277 (10196)

Formula C₁₆H₁₁NO₃

MW 265.27

InChIKey DFQOXFIPAAMFAU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

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 2.65

logP 2.2709

PSA 42.57

MR 75.983

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.12285

PM7_Total_Energy_ev -3183.14899

PM7_Electronic_Energy_ev -21239.86561

PM7_Dipole_Debye 10.69246

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.694

PM7_LUMO_Energy_ev -1.737

PM7_COSMO_Area_square_ang 263.38

PM7_COSMO_Volue_cubic_ang 286.68

PM7_Electron_Affinity_ev 1.737

PM7_Ionization_Energy_ev 7.694

PM7_Energy_Gap_ev 5.957

PM7_Global_Hardness_ev 2.9785

PM7_Global_Softness_ev 0.33573946617424877

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -0.744625

PM7_Electrophilicity_ev 3.732741354708746

OPENEYE_Name 5,7-dioxa-12-azoniapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-olate

SMILES c1c2c3cc4c(cc3c[n+]5c2c(cc1[O-])CC5)OCO4

Canonical_SMILES Oc1cc2CC[n+]3c2c(c1)c1cc2OCOc2cc1c3

InChI 1/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2

InChI_3D 1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1

AuxInfo 1/0/N:14,15,4,2,1,3,5,16,9,7,11,8,6,12,13,10,17,18,19,20/CRV:17+1,18-1/rA:31nCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHH/rB:;;;;d1;d2s5;d3s6s7;s4;s6d9;s1d4;s2;s3d12;s9;s14;;d5s10s15;s11;s12s16;s13s16;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;/rC:;-3,-1.7321,0;-2,0,0;1.6473,-1.1968,0;-1.5,-2.5981,0;-.5,-.866,0;-2,-1.7321,0;-1.5,-.866,0;.9781,-1.94,0;0,-1.7321,0;1.3383,-.2458,0;-3.5,-.866,0;-3,0,0;1.0827,-2.9345,0;.1691,-3.3412,0;-4.5827,.3364,0;-.5,-2.5981,0;2.0074,.4974,0;-4.4781,-.6581,0;-3.6691,.7431,0;-.25,.433,0;-3.25,-2.1651,0;-1.75,.433,0;2.1364,-1.3008,0;-1.75,-3.0311,0;1.5717,-2.8305,0;1.2372,-3.41,0;.4191,-3.7742,0;-.2354,-3.6351,0;-5.0718,.2325,0;-4.7372,.8119,0;

Duplicates ChEBI32277

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32277.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32277.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32277.sdf

Formula	C₁₆H₁₁NO₃
MW	265.27
InChIKey	DFQOXFIPAAMFAU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
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	2.65
logP	2.2709
PSA	42.57
MR	75.983
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.12285
PM7_Total_Energy_ev	-3183.14899
PM7_Electronic_Energy_ev	-21239.86561
PM7_Dipole_Debye	10.69246
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.694
PM7_LUMO_Energy_ev	-1.737
PM7_COSMO_Area_square_ang	263.38
PM7_COSMO_Volue_cubic_ang	286.68
PM7_Electron_Affinity_ev	1.737
PM7_Ionization_Energy_ev	7.694
PM7_Energy_Gap_ev	5.957
PM7_Global_Hardness_ev	2.9785
PM7_Global_Softness_ev	0.33573946617424877
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-0.744625
PM7_Electrophilicity_ev	3.732741354708746
OPENEYE_Name	5,7-dioxa-12-azoniapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-olate
SMILES	c1c2c3cc4c(cc3c[n+]5c2c(cc1[O-])CC5)OCO4
Canonical_SMILES	Oc1cc2CC[n+]3c2c(c1)c1cc2OCOc2cc1c3
InChI	1/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2
InChI_3D	1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1
AuxInfo	1/0/N:14,15,4,2,1,3,5,16,9,7,11,8,6,12,13,10,17,18,19,20/CRV:17+1,18-1/rA:31nCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHH/rB:;;;;d1;d2s5;d3s6s7;s4;s6d9;s1d4;s2;s3d12;s9;s14;;d5s10s15;s11;s12s16;s13s16;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;/rC:;-3,-1.7321,0;-2,0,0;1.6473,-1.1968,0;-1.5,-2.5981,0;-.5,-.866,0;-2,-1.7321,0;-1.5,-.866,0;.9781,-1.94,0;0,-1.7321,0;1.3383,-.2458,0;-3.5,-.866,0;-3,0,0;1.0827,-2.9345,0;.1691,-3.3412,0;-4.5827,.3364,0;-.5,-2.5981,0;2.0074,.4974,0;-4.4781,-.6581,0;-3.6691,.7431,0;-.25,.433,0;-3.25,-2.1651,0;-1.75,.433,0;2.1364,-1.3008,0;-1.75,-3.0311,0;1.5717,-2.8305,0;1.2372,-3.41,0;.4191,-3.7742,0;-.2354,-3.6351,0;-5.0718,.2325,0;-4.7372,.8119,0;
Duplicates	ChEBI32277
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32277.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32277.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32277.sdf