CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193293_s0 (106656)

Formula C₁₇H₁₈O₅

MW 302.33

InChIKey KJBRILDGHWUBIK-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 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.619

PSA 68.15

MR 81.2488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.10384

PM7_Total_Energy_ev -3806.56519

PM7_Electronic_Energy_ev -26818.79597

PM7_Dipole_Debye 1.70283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 317.05

PM7_COSMO_Volue_cubic_ang 349.09

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -4.307

PM7_Electronigativity_ev 4.307

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 2.229061403508772

OPENEYE_Name (3~{R},4~{S})-3-(3,4-dimethoxyphenyl)chromane-4,7-diol

SMILES c1cc(c(cc1C2COc3cc(ccc3C2O)O)OC)OC

Canonical_SMILES COc1cc(ccc1OC)[C@@H]1COc2c([C@H]1O)ccc(c2)O

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

InChI_3D 1S/C17H18O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-8,13,17-19H,9H2,1-2H3/t13-,17+/m0/s1

AuxInfo 1/0/N:16,17,1,4,2,3,5,6,13,7,10,8,14,11,9,12,15,19,20,21,22,18/rA:40cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;;s7s13;s8s14;;;s9s13;s10;s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;/rC:5.8424,-.4701,0;.868,-.4978,0;6.8284,-.3029,0;;5.5474,1.2398,0;.868,1.5138,0;5.2002,.2965,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;7.1756,.6404,0;6.5369,1.4165,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;8.7993,.0373,0;7.8678,2.525,0;2.6052,1.5109,0;-.8675,1.5031,0;3.7232,-1.8474,0;8.1616,.8075,0;6.8824,2.355,0;5.6697,-.9393,0;.8677,-.9978,0;7.1478,-.6876,0;-.4327,-.2506,0;5.2263,1.623,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;2.2803,-.8855,0;9.1844,.3561,0;8.4141,-.2816,0;9.1181,-.3479,0;7.9528,2.0323,0;7.7828,3.0177,0;8.3605,2.61,0;-1.2998,1.2518,0;3.5507,-2.3167,0;

Duplicates ChEBI193293_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193293_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193293_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193293_s0.sdf

Formula	C₁₇H₁₈O₅
MW	302.33
InChIKey	KJBRILDGHWUBIK-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	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.619
PSA	68.15
MR	81.2488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.10384
PM7_Total_Energy_ev	-3806.56519
PM7_Electronic_Energy_ev	-26818.79597
PM7_Dipole_Debye	1.70283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	317.05
PM7_COSMO_Volue_cubic_ang	349.09
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-4.307
PM7_Electronigativity_ev	4.307
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	2.229061403508772
OPENEYE_Name	(3~{R},4~{S})-3-(3,4-dimethoxyphenyl)chromane-4,7-diol
SMILES	c1cc(c(cc1C2COc3cc(ccc3C2O)O)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@@H]1COc2c([C@H]1O)ccc(c2)O
InChI	1/C17H18O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-8,13,17-19H,9H2,1-2H3
InChI_3D	1S/C17H18O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-8,13,17-19H,9H2,1-2H3/t13-,17+/m0/s1
AuxInfo	1/0/N:16,17,1,4,2,3,5,6,13,7,10,8,14,11,9,12,15,19,20,21,22,18/rA:40cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;;s7s13;s8s14;;;s9s13;s10;s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;/rC:5.8424,-.4701,0;.868,-.4978,0;6.8284,-.3029,0;;5.5474,1.2398,0;.868,1.5138,0;5.2002,.2965,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;7.1756,.6404,0;6.5369,1.4165,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;8.7993,.0373,0;7.8678,2.525,0;2.6052,1.5109,0;-.8675,1.5031,0;3.7232,-1.8474,0;8.1616,.8075,0;6.8824,2.355,0;5.6697,-.9393,0;.8677,-.9978,0;7.1478,-.6876,0;-.4327,-.2506,0;5.2263,1.623,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;2.2803,-.8855,0;9.1844,.3561,0;8.4141,-.2816,0;9.1181,-.3479,0;7.9528,2.0323,0;7.7828,3.0177,0;8.3605,2.61,0;-1.2998,1.2518,0;3.5507,-2.3167,0;
Duplicates	ChEBI193293_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193293_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193293_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193293_s0.sdf