CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181199_s0 (96843)

Formula C₂₁H₂₆O₈

MW 406.43

InChIKey WVILKFILAZPSRT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 0.8277

PSA 128.84

MR 103.919

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.08842

PM7_Total_Energy_ev -5292.83814

PM7_Electronic_Energy_ev -45766.94668

PM7_Dipole_Debye 2.22489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.135

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 384.09

PM7_COSMO_Volue_cubic_ang 463.89

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 8.135

PM7_Energy_Gap_ev 7.497

PM7_Global_Hardness_ev 3.7485

PM7_Global_Softness_ev 0.2667733760170735

PM7_Chemical_Potential_ev -4.3865

PM7_Electronigativity_ev 4.3865

PM7_Back_Donation_Energy_ev -0.937125

PM7_Electrophilicity_ev 2.5665442510337466

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(5-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1ccc2c(c1)c3c(c(c2OC4C(C(C(C(O4)CO)O)O)O)O)CCC(O3)(C)C

Canonical_SMILES OC[C@H]1O[C@H](Oc2c(O)c3CCC(Oc3c3c2cccc3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H26O8/c1-21(2)8-7-12-14(23)19(11-6-4-3-5-10(11)18(12)29-21)28-20-17(26)16(25)15(24)13(9-22)27-20/h3-6,13,15-17,20,22-26H,7-9H2,1-2H3

InChI_3D 1S/C21H26O8/c1-21(2)8-7-12-14(23)19(11-6-4-3-5-10(11)18(12)29-21)28-20-17(26)16(25)15(24)13(9-22)27-20/h3-6,13,15-17,20,22-26H,7-9H2,1-2H3/t13-,15-,16+,17-,20-/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,4,11,12,21,5,6,7,16,10,14,13,15,8,9,17,18,28,24,26,25,27,23,29,22/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s6;s7d9;s7;s11;;s13;s13;s14;s15;s12;s18;s18;s16;s8s18;s16s17;s10;s13;s14;s15;s21;s9s17;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;s27;s28;/rC:.4981,-.8737,0;;1.5058,-.8814,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;3.5288,.8513,0;3.0202,-.024,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5383,.8534,0;5.0414,-.0275,0;2.631,5.0917,0;1.6948,5.4432,0;2.8005,4.1061,0;.9202,4.8026,0;2.0259,3.4655,0;4.5328,-.9029,0;6.1751,-1.5075,0;4.221,-2.6249,0;-.7308,4.2223,0;3.5212,-.8973,0;1.0818,3.8105,0;3.5324,2.5965,0;4.381,5.0809,0;2.5835,6.9507,0;3.742,4.4433,0;-1.6743,3.8907,0;1.5231,2.6011,0;.2453,-1.3051,0;-.5,.0035,0;1.754,-1.3155,0;.2628,1.3007,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4257,.2923,0;5.4233,-.3502,0;2.7219,5.5834,0;1.3144,5.7677,0;3.0478,3.6716,0;.6741,5.2378,0;2.4072,3.1422,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;4.713,-2.714,0;3.729,-2.5358,0;4.1319,-3.1169,0;-.8966,4.694,0;-.565,3.7506,0;4.0324,2.5944,0;4.6337,5.5124,0;2.3375,7.386,0;4.1233,4.1199,0;-2.0537,4.2163,0;

Duplicates ChEBI181199_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181199_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181199_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181199_s0.sdf

Formula	C₂₁H₂₆O₈
MW	406.43
InChIKey	WVILKFILAZPSRT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	0.8277
PSA	128.84
MR	103.919
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.08842
PM7_Total_Energy_ev	-5292.83814
PM7_Electronic_Energy_ev	-45766.94668
PM7_Dipole_Debye	2.22489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.135
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	384.09
PM7_COSMO_Volue_cubic_ang	463.89
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	8.135
PM7_Energy_Gap_ev	7.497
PM7_Global_Hardness_ev	3.7485
PM7_Global_Softness_ev	0.2667733760170735
PM7_Chemical_Potential_ev	-4.3865
PM7_Electronigativity_ev	4.3865
PM7_Back_Donation_Energy_ev	-0.937125
PM7_Electrophilicity_ev	2.5665442510337466
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(5-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1ccc2c(c1)c3c(c(c2OC4C(C(C(C(O4)CO)O)O)O)O)CCC(O3)(C)C
Canonical_SMILES	OC[C@H]1O[C@H](Oc2c(O)c3CCC(Oc3c3c2cccc3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H26O8/c1-21(2)8-7-12-14(23)19(11-6-4-3-5-10(11)18(12)29-21)28-20-17(26)16(25)15(24)13(9-22)27-20/h3-6,13,15-17,20,22-26H,7-9H2,1-2H3
InChI_3D	1S/C21H26O8/c1-21(2)8-7-12-14(23)19(11-6-4-3-5-10(11)18(12)29-21)28-20-17(26)16(25)15(24)13(9-22)27-20/h3-6,13,15-17,20,22-26H,7-9H2,1-2H3/t13-,15-,16+,17-,20-/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,4,11,12,21,5,6,7,16,10,14,13,15,8,9,17,18,28,24,26,25,27,23,29,22/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s6;s7d9;s7;s11;;s13;s13;s14;s15;s12;s18;s18;s16;s8s18;s16s17;s10;s13;s14;s15;s21;s9s17;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;s27;s28;/rC:.4981,-.8737,0;;1.5058,-.8814,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;3.5288,.8513,0;3.0202,-.024,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5383,.8534,0;5.0414,-.0275,0;2.631,5.0917,0;1.6948,5.4432,0;2.8005,4.1061,0;.9202,4.8026,0;2.0259,3.4655,0;4.5328,-.9029,0;6.1751,-1.5075,0;4.221,-2.6249,0;-.7308,4.2223,0;3.5212,-.8973,0;1.0818,3.8105,0;3.5324,2.5965,0;4.381,5.0809,0;2.5835,6.9507,0;3.742,4.4433,0;-1.6743,3.8907,0;1.5231,2.6011,0;.2453,-1.3051,0;-.5,.0035,0;1.754,-1.3155,0;.2628,1.3007,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4257,.2923,0;5.4233,-.3502,0;2.7219,5.5834,0;1.3144,5.7677,0;3.0478,3.6716,0;.6741,5.2378,0;2.4072,3.1422,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;4.713,-2.714,0;3.729,-2.5358,0;4.1319,-3.1169,0;-.8966,4.694,0;-.565,3.7506,0;4.0324,2.5944,0;4.6337,5.5124,0;2.3375,7.386,0;4.1233,4.1199,0;-2.0537,4.2163,0;
Duplicates	ChEBI181199_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181199_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181199_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181199_s0.sdf