CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6630 (2958)

Formula C₁₄H₁₃NO₄

MW 259.26

InChIKey SHAVHFJCSQWTFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.0068

PSA 53.72

MR 70.991

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.21271

PM7_Total_Energy_ev -3259.72203

PM7_Electronic_Energy_ev -21441.40848

PM7_Dipole_Debye 1.57903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.158

PM7_LUMO_Energy_ev -1.24

PM7_COSMO_Area_square_ang 269.97

PM7_COSMO_Volue_cubic_ang 292.8

PM7_Electron_Affinity_ev 1.24

PM7_Ionization_Energy_ev 8.158

PM7_Energy_Gap_ev 6.918

PM7_Global_Hardness_ev 3.459

PM7_Global_Softness_ev 0.28910089621277824

PM7_Chemical_Potential_ev -4.699

PM7_Electronigativity_ev 4.699

PM7_Back_Donation_Energy_ev -0.86475

PM7_Electrophilicity_ev 3.191760769008384

OPENEYE_Name 4,6,8-trimethoxyfuro[2,3-b]quinoline

SMILES c1coc2c1c(c3cc(cc(c3n2)OC)OC)OC

Canonical_SMILES COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1

InChI 1/C14H13NO4/c1-16-8-6-10-12(11(7-8)17-2)15-14-9(4-5-19-14)13(10)18-3/h4-7H,1-3H3

InChI_3D 1S/C14H13NO4/c1-16-8-6-10-12(11(7-8)17-2)15-14-9(4-5-19-14)13(10)18-3/h4-7H,1-3H3

AuxInfo 1/0/N:12,13,14,1,4,2,3,8,5,6,9,7,10,11,15,17,18,19,16/rA:32nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;;d1;s1;d2;s6;s2d3;s3d7;d5s6;s5;;;;s7d11;s4s11;s8s12;s9s13;s10s14;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:4.4389,-.3208,0;.8671,-.5065,0;.0051,1.0096,0;5.0282,.4889,0;3.4868,-.0107,0;1.744,-.0048,0;1.7499,1.0008,0;;.8772,1.5129,0;2.6071,-.5099,0;3.4876,.9907,0;-.8736,-1.4956,0;1.7486,3.0098,0;1.7261,-2.7541,0;2.6189,1.5014,0;4.4402,1.2993,0;-.8685,-.4956,0;.8808,2.5129,0;2.5954,-2.2599,0;4.593,-.7964,0;.8649,-1.0065,0;-.4273,1.2607,0;5.5282,.4885,0;-.3736,-1.4981,0;-1.3736,-1.4931,0;-.8761,-1.9956,0;1.9971,2.5758,0;1.5002,3.4437,0;2.1826,3.2582,0;1.479,-2.3194,0;1.2914,-3.0012,0;1.9732,-3.1887,0;

Duplicates ChEBI6630

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6630.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6630.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6630.sdf

Formula	C₁₄H₁₃NO₄
MW	259.26
InChIKey	SHAVHFJCSQWTFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.0068
PSA	53.72
MR	70.991
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.21271
PM7_Total_Energy_ev	-3259.72203
PM7_Electronic_Energy_ev	-21441.40848
PM7_Dipole_Debye	1.57903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.158
PM7_LUMO_Energy_ev	-1.24
PM7_COSMO_Area_square_ang	269.97
PM7_COSMO_Volue_cubic_ang	292.8
PM7_Electron_Affinity_ev	1.24
PM7_Ionization_Energy_ev	8.158
PM7_Energy_Gap_ev	6.918
PM7_Global_Hardness_ev	3.459
PM7_Global_Softness_ev	0.28910089621277824
PM7_Chemical_Potential_ev	-4.699
PM7_Electronigativity_ev	4.699
PM7_Back_Donation_Energy_ev	-0.86475
PM7_Electrophilicity_ev	3.191760769008384
OPENEYE_Name	4,6,8-trimethoxyfuro[2,3-b]quinoline
SMILES	c1coc2c1c(c3cc(cc(c3n2)OC)OC)OC
Canonical_SMILES	COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1
InChI	1/C14H13NO4/c1-16-8-6-10-12(11(7-8)17-2)15-14-9(4-5-19-14)13(10)18-3/h4-7H,1-3H3
InChI_3D	1S/C14H13NO4/c1-16-8-6-10-12(11(7-8)17-2)15-14-9(4-5-19-14)13(10)18-3/h4-7H,1-3H3
AuxInfo	1/0/N:12,13,14,1,4,2,3,8,5,6,9,7,10,11,15,17,18,19,16/rA:32nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;;d1;s1;d2;s6;s2d3;s3d7;d5s6;s5;;;;s7d11;s4s11;s8s12;s9s13;s10s14;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:4.4389,-.3208,0;.8671,-.5065,0;.0051,1.0096,0;5.0282,.4889,0;3.4868,-.0107,0;1.744,-.0048,0;1.7499,1.0008,0;;.8772,1.5129,0;2.6071,-.5099,0;3.4876,.9907,0;-.8736,-1.4956,0;1.7486,3.0098,0;1.7261,-2.7541,0;2.6189,1.5014,0;4.4402,1.2993,0;-.8685,-.4956,0;.8808,2.5129,0;2.5954,-2.2599,0;4.593,-.7964,0;.8649,-1.0065,0;-.4273,1.2607,0;5.5282,.4885,0;-.3736,-1.4981,0;-1.3736,-1.4931,0;-.8761,-1.9956,0;1.9971,2.5758,0;1.5002,3.4437,0;2.1826,3.2582,0;1.479,-2.3194,0;1.2914,-3.0012,0;1.9732,-3.1887,0;
Duplicates	ChEBI6630
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6630.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6630.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6630.sdf