CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7014 (3192)

Formula C₁₇H₁₈O₅

MW 302.33

InChIKey NUNFZNIXYWTZMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.8337

PSA 68.15

MR 82.11

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.66715

PM7_Total_Energy_ev -3806.52484

PM7_Electronic_Energy_ev -26927.05692

PM7_Dipole_Debye 2.95697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 314.61

PM7_COSMO_Volue_cubic_ang 349.61

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 2.3918202155071446

OPENEYE_Name (3~{S})-3-(3-hydroxy-2,4-dimethoxy-phenyl)chroman-7-ol

SMILES c1cc(cc2c1CC(CO2)c3ccc(c(c3OC)O)OC)O

Canonical_SMILES COc1c(ccc(c1O)OC)[C@H]1COc2c(C1)ccc(c2)O

InChI 1/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3

InChI_3D 1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:16,17,1,3,2,4,13,5,14,6,15,9,7,10,8,12,11,19,20,21,22,18/rA:40cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s3d5;s4;d7;d10s11;s6;;s7s13s14;;;s8s14;s9;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;/rC:.868,-.4978,0;4.8068,1.1063,0;;5.7912,1.2821,0;.868,1.5138,0;1.736,-.0012,0;4.4613,.1679,0;1.7374,1.0057,0;0,1.0057,0;6.4368,.5116,0;5.1068,-.6027,0;6.0978,-.4347,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.0657,-.0773,0;5.1421,-3.0133,0;2.6052,1.5109,0;-.8675,1.5031,0;7.2217,-1.7761,0;7.4212,.6874,0;4.5022,-2.2449,0;.8677,-.9978,0;4.4857,1.4896,0;-.4327,-.2506,0;5.9619,1.7521,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;7.6833,-.3995,0;8.448,.245,0;8.3879,-.4596,0;5.5263,-2.6933,0;4.7579,-3.3333,0;5.4621,-3.3975,0;-1.2998,1.2518,0;7.7142,-1.6897,0;

Duplicates ChEBI7014;ChEBI174890_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7014.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7014.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7014.sdf

Formula	C₁₇H₁₈O₅
MW	302.33
InChIKey	NUNFZNIXYWTZMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.8337
PSA	68.15
MR	82.11
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.66715
PM7_Total_Energy_ev	-3806.52484
PM7_Electronic_Energy_ev	-26927.05692
PM7_Dipole_Debye	2.95697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	314.61
PM7_COSMO_Volue_cubic_ang	349.61
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	2.3918202155071446
OPENEYE_Name	(3~{S})-3-(3-hydroxy-2,4-dimethoxy-phenyl)chroman-7-ol
SMILES	c1cc(cc2c1CC(CO2)c3ccc(c(c3OC)O)OC)O
Canonical_SMILES	COc1c(ccc(c1O)OC)[C@H]1COc2c(C1)ccc(c2)O
InChI	1/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3
InChI_3D	1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:16,17,1,3,2,4,13,5,14,6,15,9,7,10,8,12,11,19,20,21,22,18/rA:40cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s3d5;s4;d7;d10s11;s6;;s7s13s14;;;s8s14;s9;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;/rC:.868,-.4978,0;4.8068,1.1063,0;;5.7912,1.2821,0;.868,1.5138,0;1.736,-.0012,0;4.4613,.1679,0;1.7374,1.0057,0;0,1.0057,0;6.4368,.5116,0;5.1068,-.6027,0;6.0978,-.4347,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.0657,-.0773,0;5.1421,-3.0133,0;2.6052,1.5109,0;-.8675,1.5031,0;7.2217,-1.7761,0;7.4212,.6874,0;4.5022,-2.2449,0;.8677,-.9978,0;4.4857,1.4896,0;-.4327,-.2506,0;5.9619,1.7521,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;7.6833,-.3995,0;8.448,.245,0;8.3879,-.4596,0;5.5263,-2.6933,0;4.7579,-3.3333,0;5.4621,-3.3975,0;-1.2998,1.2518,0;7.7142,-1.6897,0;
Duplicates	ChEBI7014;ChEBI174890_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7014.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7014.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7014.sdf