CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2436 (598)

Formula C₁₅H₁₅NO₅

MW 289.29

InChIKey XTCGYRFLVLFRGW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.0154

PSA 62.95

MR 77.483

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.2493

PM7_Total_Energy_ev -3704.17054

PM7_Electronic_Energy_ev -26249.48115

PM7_Dipole_Debye 2.59971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 290.15

PM7_COSMO_Volue_cubic_ang 328

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.173

PM7_Global_Hardness_ev 3.5865

PM7_Global_Softness_ev 0.27882336539802033

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -0.896625

PM7_Electrophilicity_ev 3.248955283702774

OPENEYE_Name 4,5,7,8-tetramethoxyfuro[2,3-b]quinoline

SMILES c1coc2c1c(c3c(n2)c(c(cc3OC)OC)OC)OC

Canonical_SMILES COc1cc(OC)c2c(c1OC)nc1c(c2OC)cco1

InChI 1/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3

InChI_3D 1S/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3

AuxInfo 1/0/N:12,13,14,15,1,3,2,4,7,8,5,6,9,10,11,16,18,19,20,21,17/rA:36nCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2s5;s2;d4s5;s6d8;s4;;;;;s6d11;s3s11;s7s12;s8s13;s9s14;s10s15;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:4.4389,-.3208,0;;5.0282,.4889,0;3.4868,-.0107,0;1.744,-.0048,0;1.7499,1.0008,0;.8671,-.5065,0;.0051,1.0096,0;2.6071,-.5099,0;.8772,1.5129,0;3.4876,.9907,0;-.009,-2.7526,0;-1.7269,1.0141,0;3.4631,-2.0156,0;1.7486,3.0098,0;2.6189,1.5014,0;4.4402,1.2993,0;.8592,-2.2565,0;-.8596,1.5119,0;2.6004,-1.5099,0;.8808,2.5129,0;4.593,-.7964,0;-.4343,-.2478,0;5.5282,.4885,0;.239,-3.1867,0;-.2571,-2.3184,0;-.4432,-3.0006,0;-1.4781,.5805,0;-1.9758,1.4478,0;-2.1606,.7653,0;3.716,-1.5843,0;3.2102,-2.447,0;3.8945,-2.2685,0;1.5002,3.4437,0;1.9971,2.5758,0;2.1826,3.2582,0;

Duplicates ChEBI2436

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2436.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2436.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2436.sdf

Formula	C₁₅H₁₅NO₅
MW	289.29
InChIKey	XTCGYRFLVLFRGW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.0154
PSA	62.95
MR	77.483
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.2493
PM7_Total_Energy_ev	-3704.17054
PM7_Electronic_Energy_ev	-26249.48115
PM7_Dipole_Debye	2.59971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	290.15
PM7_COSMO_Volue_cubic_ang	328
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.173
PM7_Global_Hardness_ev	3.5865
PM7_Global_Softness_ev	0.27882336539802033
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-0.896625
PM7_Electrophilicity_ev	3.248955283702774
OPENEYE_Name	4,5,7,8-tetramethoxyfuro[2,3-b]quinoline
SMILES	c1coc2c1c(c3c(n2)c(c(cc3OC)OC)OC)OC
Canonical_SMILES	COc1cc(OC)c2c(c1OC)nc1c(c2OC)cco1
InChI	1/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3
InChI_3D	1S/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3
AuxInfo	1/0/N:12,13,14,15,1,3,2,4,7,8,5,6,9,10,11,16,18,19,20,21,17/rA:36nCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2s5;s2;d4s5;s6d8;s4;;;;;s6d11;s3s11;s7s12;s8s13;s9s14;s10s15;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:4.4389,-.3208,0;;5.0282,.4889,0;3.4868,-.0107,0;1.744,-.0048,0;1.7499,1.0008,0;.8671,-.5065,0;.0051,1.0096,0;2.6071,-.5099,0;.8772,1.5129,0;3.4876,.9907,0;-.009,-2.7526,0;-1.7269,1.0141,0;3.4631,-2.0156,0;1.7486,3.0098,0;2.6189,1.5014,0;4.4402,1.2993,0;.8592,-2.2565,0;-.8596,1.5119,0;2.6004,-1.5099,0;.8808,2.5129,0;4.593,-.7964,0;-.4343,-.2478,0;5.5282,.4885,0;.239,-3.1867,0;-.2571,-2.3184,0;-.4432,-3.0006,0;-1.4781,.5805,0;-1.9758,1.4478,0;-2.1606,.7653,0;3.716,-1.5843,0;3.2102,-2.447,0;3.8945,-2.2685,0;1.5002,3.4437,0;1.9971,2.5758,0;2.1826,3.2582,0;
Duplicates	ChEBI2436
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2436.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2436.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2436.sdf