CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184746_s0 (99447)

Formula C₁₉H₂₀O₁₀

MW 408.36

InChIKey ZCDAOZHJIABZFP-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP 0.1928

PSA 166.89

MR 98.9672

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.19048

PM7_Total_Energy_ev -5555.77216

PM7_Electronic_Energy_ev -43826.7475

PM7_Dipole_Debye 5.19572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 390.44

PM7_COSMO_Volue_cubic_ang 443.93

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 2.93141095003883

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-[3-[(~{E})-but-1-enyl]-7-hydroxy-1-oxo-isochromen-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1c2c(c(cc1O)OC3C(C(C(C(O3)C(=O)O)O)O)O)cc(oc2=O)C=CCC

Canonical_SMILES CC/C=C/c1oc(=O)c2c(c1)c(O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)cc(c2)O

InChI 1/C19H20O10/c1-2-3-4-9-7-10-11(18(26)27-9)5-8(20)6-12(10)28-19-15(23)13(21)14(22)16(29-19)17(24)25/h3-7,13-16,19-23H,2H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C19H20O10/c1-2-3-4-9-7-10-11(18(26)27-9)5-8(20)6-12(10)28-19-15(23)13(21)14(22)16(29-19)17(24)25/h3-7,13-16,19-23H,2H2,1H3,(H,24,25)/b4-3+/t13-,14+,15+,16+,19+/m1/s1

AuxInfo 1/1/N:18,19,11,10,1,2,7,5,9,4,3,6,15,14,16,13,12,8,17,24,27,26,28,21,25,20,22,29,23/E:(24,25)/F:18,19,11,10,1,2,7,5,9,4,3,6,15,14,16,13,12,8,17,24,27,26,28,25,21,20,22,29,23/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s4;s3;d7;s9;w10;;s12;s13;s14;s15;s16;;s11s18;d8;d12;s8s9;s13s17;s5;s12;s14;s15;s16;s6s17;s1;s2;s7;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s24;s25;s26;s27;s28;/rC:.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.3408,-.5059,0;4.3381,-1.5059,0;1.2782,-3.8892,0;.2949,-3.7073,0;-.6958,-3.8775,0;-1.333,-3.1067,0;-.9895,-2.1675,0;.0012,-1.9973,0;6.0675,-2.5105,0;5.2028,-2.0082,0;2.6051,2.5109,0;1.9274,-3.1286,0;3.4774,1.0034,0;.6484,-2.7664,0;-.8675,1.5031,0;1.6123,-4.8317,0;-2.2169,-4.7428,0;-2.8455,-2.2264,0;-.986,-1.1675,0;.8675,-1.4978,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;4.7745,-.2571,0;3.9044,-1.7548,0;.2916,-4.2073,0;-.5274,-4.3482,0;-1.6565,-3.488,0;-1.4817,-2.0794,0;-.1686,-1.5271,0;5.8163,-2.9429,0;6.3186,-2.0782,0;6.4998,-2.7617,0;4.9516,-2.4406,0;5.454,-1.5759,0;-1.2998,1.2518,0;2.104,-4.9227,0;-2.2201,-5.2427,0;-3.2794,-2.4749,0;-1.4182,-.916,0;

Duplicates ChEBI184746_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184746_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184746_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184746_s0.sdf

Formula	C₁₉H₂₀O₁₀
MW	408.36
InChIKey	ZCDAOZHJIABZFP-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	0.1928
PSA	166.89
MR	98.9672
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.19048
PM7_Total_Energy_ev	-5555.77216
PM7_Electronic_Energy_ev	-43826.7475
PM7_Dipole_Debye	5.19572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	390.44
PM7_COSMO_Volue_cubic_ang	443.93
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	2.93141095003883
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[3-[(~{E})-but-1-enyl]-7-hydroxy-1-oxo-isochromen-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c2c(c(cc1O)OC3C(C(C(C(O3)C(=O)O)O)O)O)cc(oc2=O)C=CCC
Canonical_SMILES	CC/C=C/c1oc(=O)c2c(c1)c(O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)cc(c2)O
InChI	1/C19H20O10/c1-2-3-4-9-7-10-11(18(26)27-9)5-8(20)6-12(10)28-19-15(23)13(21)14(22)16(29-19)17(24)25/h3-7,13-16,19-23H,2H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C19H20O10/c1-2-3-4-9-7-10-11(18(26)27-9)5-8(20)6-12(10)28-19-15(23)13(21)14(22)16(29-19)17(24)25/h3-7,13-16,19-23H,2H2,1H3,(H,24,25)/b4-3+/t13-,14+,15+,16+,19+/m1/s1
AuxInfo	1/1/N:18,19,11,10,1,2,7,5,9,4,3,6,15,14,16,13,12,8,17,24,27,26,28,21,25,20,22,29,23/E:(24,25)/F:18,19,11,10,1,2,7,5,9,4,3,6,15,14,16,13,12,8,17,24,27,26,28,25,21,20,22,29,23/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s4;s3;d7;s9;w10;;s12;s13;s14;s15;s16;;s11s18;d8;d12;s8s9;s13s17;s5;s12;s14;s15;s16;s6s17;s1;s2;s7;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s24;s25;s26;s27;s28;/rC:.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.3408,-.5059,0;4.3381,-1.5059,0;1.2782,-3.8892,0;.2949,-3.7073,0;-.6958,-3.8775,0;-1.333,-3.1067,0;-.9895,-2.1675,0;.0012,-1.9973,0;6.0675,-2.5105,0;5.2028,-2.0082,0;2.6051,2.5109,0;1.9274,-3.1286,0;3.4774,1.0034,0;.6484,-2.7664,0;-.8675,1.5031,0;1.6123,-4.8317,0;-2.2169,-4.7428,0;-2.8455,-2.2264,0;-.986,-1.1675,0;.8675,-1.4978,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;4.7745,-.2571,0;3.9044,-1.7548,0;.2916,-4.2073,0;-.5274,-4.3482,0;-1.6565,-3.488,0;-1.4817,-2.0794,0;-.1686,-1.5271,0;5.8163,-2.9429,0;6.3186,-2.0782,0;6.4998,-2.7617,0;4.9516,-2.4406,0;5.454,-1.5759,0;-1.2998,1.2518,0;2.104,-4.9227,0;-2.2201,-5.2427,0;-3.2794,-2.4749,0;-1.4182,-.916,0;
Duplicates	ChEBI184746_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184746_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184746_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184746_s0.sdf