CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183516_s0 (98328)

Formula C₂₀H₂₂O₇

MW 374.39

InChIKey LWLOALZBDOVWAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.0948

PSA 105.45

MR 99.4636

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.20181

PM7_Total_Energy_ev -4818.17193

PM7_Electronic_Energy_ev -39041.84694

PM7_Dipole_Debye 3.55521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 363

PM7_COSMO_Volue_cubic_ang 448.71

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 2.9052479245038265

OPENEYE_Name (~{E})-3-[4-[(1~{S},2~{R})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-(hydroxymethyl)ethoxy]-3-methoxy-phenyl]prop-2-enal

SMILES c1cc(c(cc1C=CC=O)OC)OC(CO)C(c2ccc(c(c2)OC)O)O

Canonical_SMILES O=C/C=C/c1ccc(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)CO

InChI 1/C20H22O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-11,19-20,22-24H,12H2,1-2H3

InChI_3D 1S/C20H22O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-11,19-20,22-24H,12H2,1-2H3/b4-3+/t19-,20+/m0/s1

AuxInfo 1/0/N:17,16,14,13,1,2,4,3,15,5,6,18,7,8,9,10,12,11,20,19,21,23,22,24,26,25,27/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;s7;w13;s14;;;;s8;s18s19;d15;s9;s18;s19;s11s16;s12s17;s10s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s22;s23;s24;/rC:;-4.3271,-.5075,0;-.8675,.4975,0;-5.1895,-1.0139,0;.8675,1.5027,0;-5.2014,.9912,0;.8675,.4975,0;-4.3286,.4925,0;-6.0622,-.5151,0;-.8675,1.5027,0;0,2.0104,0;-6.0726,.49,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;-6.9452,1.9862,0;-3.1021,2.3621,0;-3.4641,.995,0;-2.5995,1.4976,0;3.4634,-1.0063,0;-6.9246,-1.0215,0;-3.6046,3.2267,0;-2.9615,.1305,0;0,3.0104,0;-6.9408,.9862,0;-1.735,2.0001,0;0,-.5,0;-3.893,-.7556,0;-1.3001,.2469,0;-5.1866,-1.5139,0;1.3012,1.7514,0;-5.2021,1.4912,0;1.7321,-.5038,0;2.6003,.995,0;3.8982,.2431,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-6.4452,1.9884,0;-7.4452,1.984,0;-6.9474,2.4862,0;-2.6698,2.6134,0;-3.5344,2.1109,0;-3.7154,1.4273,0;-2.3483,1.0653,0;-6.9209,-1.5214,0;-3.3559,3.6604,0;-2.4615,.132,0;

Duplicates ChEBI183516_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183516_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183516_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183516_s0.sdf

Formula	C₂₀H₂₂O₇
MW	374.39
InChIKey	LWLOALZBDOVWAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.0948
PSA	105.45
MR	99.4636
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.20181
PM7_Total_Energy_ev	-4818.17193
PM7_Electronic_Energy_ev	-39041.84694
PM7_Dipole_Debye	3.55521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	363
PM7_COSMO_Volue_cubic_ang	448.71
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	2.9052479245038265
OPENEYE_Name	(~{E})-3-[4-[(1~{S},2~{R})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-(hydroxymethyl)ethoxy]-3-methoxy-phenyl]prop-2-enal
SMILES	c1cc(c(cc1C=CC=O)OC)OC(CO)C(c2ccc(c(c2)OC)O)O
Canonical_SMILES	O=C/C=C/c1ccc(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)CO
InChI	1/C20H22O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-11,19-20,22-24H,12H2,1-2H3
InChI_3D	1S/C20H22O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-11,19-20,22-24H,12H2,1-2H3/b4-3+/t19-,20+/m0/s1
AuxInfo	1/0/N:17,16,14,13,1,2,4,3,15,5,6,18,7,8,9,10,12,11,20,19,21,23,22,24,26,25,27/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;s7;w13;s14;;;;s8;s18s19;d15;s9;s18;s19;s11s16;s12s17;s10s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s22;s23;s24;/rC:;-4.3271,-.5075,0;-.8675,.4975,0;-5.1895,-1.0139,0;.8675,1.5027,0;-5.2014,.9912,0;.8675,.4975,0;-4.3286,.4925,0;-6.0622,-.5151,0;-.8675,1.5027,0;0,2.0104,0;-6.0726,.49,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;-6.9452,1.9862,0;-3.1021,2.3621,0;-3.4641,.995,0;-2.5995,1.4976,0;3.4634,-1.0063,0;-6.9246,-1.0215,0;-3.6046,3.2267,0;-2.9615,.1305,0;0,3.0104,0;-6.9408,.9862,0;-1.735,2.0001,0;0,-.5,0;-3.893,-.7556,0;-1.3001,.2469,0;-5.1866,-1.5139,0;1.3012,1.7514,0;-5.2021,1.4912,0;1.7321,-.5038,0;2.6003,.995,0;3.8982,.2431,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-6.4452,1.9884,0;-7.4452,1.984,0;-6.9474,2.4862,0;-2.6698,2.6134,0;-3.5344,2.1109,0;-3.7154,1.4273,0;-2.3483,1.0653,0;-6.9209,-1.5214,0;-3.3559,3.6604,0;-2.4615,.132,0;
Duplicates	ChEBI183516_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183516_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183516_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183516_s0.sdf