CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4952_s0 (2079)

Formula C₁₈H₂₁NO₆

MW 347.37

InChIKey FGANMDNHTVJAHL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.5088

PSA 94.18

MR 92.5806

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.87849

PM7_Total_Energy_ev -4449.97148

PM7_Electronic_Energy_ev -33588.32108

PM7_Dipole_Debye 6.28711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.306

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 359.82

PM7_COSMO_Volue_cubic_ang 407.04

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 8.306

PM7_Energy_Gap_ev 7.124

PM7_Global_Hardness_ev 3.562

PM7_Global_Softness_ev 0.2807411566535654

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -0.8905

PM7_Electrophilicity_ev 3.159115103874228

OPENEYE_Name (2~{S})-1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methyl-butane-2,3-diol

SMILES c1cc(c(c2c1c(c3ccoc3n2)OC)OC)OCC(C(C)(C)O)O

Canonical_SMILES COc1c(OC[C@@H](C(O)(C)C)O)ccc2c1nc1occc1c2OC

InChI 1/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3

InChI_3D 1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3/t13-/m0/s1

AuxInfo 1/0/N:12,13,14,15,1,2,3,4,16,5,6,8,17,7,9,10,11,18,19,21,22,23,24,20,25/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;d5;s2;s5d6;s7d8;s6;;;;;;s16;s12s13s17;s7d11;s4s11;s17;s18;s9s14;s10s15;s8s16;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s21;s22;/rC:.8671,-.5065,0;;4.4389,-.3208,0;5.0282,.4889,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;.0051,1.0096,0;2.6071,-.5099,0;.8772,1.5129,0;3.4876,.9907,0;-3.9593,.886,0;-4.3289,-.4791,0;3.4631,-2.0156,0;1.7486,3.0098,0;-1.7269,1.0141,0;-2.5943,.5164,0;-3.4616,.0187,0;2.6189,1.5014,0;4.4402,1.2993,0;-2.0965,-.3509,0;-2.9639,-.8487,0;2.6004,-1.5099,0;.8808,2.5129,0;-.8596,1.5119,0;.8649,-1.0065,0;-.4343,-.2478,0;4.593,-.7964,0;5.5282,.4885,0;-3.5257,1.1349,0;-4.393,.6371,0;-4.2082,1.3197,0;-4.5778,-.0454,0;-4.0801,-.9127,0;-4.7626,-.7279,0;3.716,-1.5843,0;3.2102,-2.447,0;3.8945,-2.2685,0;1.9971,2.5758,0;1.5002,3.4437,0;2.1826,3.2582,0;-1.9758,1.4478,0;-1.4781,.5805,0;-2.8431,.9501,0;-1.5965,-.3522,0;-3.215,-1.281,0;

Duplicates ChEBI4952_s0;ChEBI92830

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4952_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4952_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4952_s0.sdf

Formula	C₁₈H₂₁NO₆
MW	347.37
InChIKey	FGANMDNHTVJAHL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.5088
PSA	94.18
MR	92.5806
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.87849
PM7_Total_Energy_ev	-4449.97148
PM7_Electronic_Energy_ev	-33588.32108
PM7_Dipole_Debye	6.28711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.306
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	359.82
PM7_COSMO_Volue_cubic_ang	407.04
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	8.306
PM7_Energy_Gap_ev	7.124
PM7_Global_Hardness_ev	3.562
PM7_Global_Softness_ev	0.2807411566535654
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-0.8905
PM7_Electrophilicity_ev	3.159115103874228
OPENEYE_Name	(2~{S})-1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methyl-butane-2,3-diol
SMILES	c1cc(c(c2c1c(c3ccoc3n2)OC)OC)OCC(C(C)(C)O)O
Canonical_SMILES	COc1c(OC[C@@H](C(O)(C)C)O)ccc2c1nc1occc1c2OC
InChI	1/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3
InChI_3D	1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3/t13-/m0/s1
AuxInfo	1/0/N:12,13,14,15,1,2,3,4,16,5,6,8,17,7,9,10,11,18,19,21,22,23,24,20,25/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;d5;s2;s5d6;s7d8;s6;;;;;;s16;s12s13s17;s7d11;s4s11;s17;s18;s9s14;s10s15;s8s16;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s21;s22;/rC:.8671,-.5065,0;;4.4389,-.3208,0;5.0282,.4889,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;.0051,1.0096,0;2.6071,-.5099,0;.8772,1.5129,0;3.4876,.9907,0;-3.9593,.886,0;-4.3289,-.4791,0;3.4631,-2.0156,0;1.7486,3.0098,0;-1.7269,1.0141,0;-2.5943,.5164,0;-3.4616,.0187,0;2.6189,1.5014,0;4.4402,1.2993,0;-2.0965,-.3509,0;-2.9639,-.8487,0;2.6004,-1.5099,0;.8808,2.5129,0;-.8596,1.5119,0;.8649,-1.0065,0;-.4343,-.2478,0;4.593,-.7964,0;5.5282,.4885,0;-3.5257,1.1349,0;-4.393,.6371,0;-4.2082,1.3197,0;-4.5778,-.0454,0;-4.0801,-.9127,0;-4.7626,-.7279,0;3.716,-1.5843,0;3.2102,-2.447,0;3.8945,-2.2685,0;1.9971,2.5758,0;1.5002,3.4437,0;2.1826,3.2582,0;-1.9758,1.4478,0;-1.4781,.5805,0;-2.8431,.9501,0;-1.5965,-.3522,0;-3.215,-1.281,0;
Duplicates	ChEBI4952_s0;ChEBI92830
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4952_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4952_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4952_s0.sdf