CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193503_s0 (106834)

Formula C₁₇H₁₈O₁₂

MW 414.32

InChIKey UJIOVQDNLNPPMW-LRQUTDIWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.37

logP -1.2073

PSA 181.44

MR 90.422

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.15252

PM7_Total_Energy_ev -5872.4141

PM7_Electronic_Energy_ev -46299.6356

PM7_Dipole_Debye 2.59749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 366.46

PM7_COSMO_Volue_cubic_ang 436.37

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 3.282063851181498

OPENEYE_Name (2~{S},3~{R},4~{R},5~{R},6~{S})-6-[[6-[(~{E})-2-carboxyvinyl]-4-methoxy-1,3-benzodioxol-5-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1c(c(c(c2c1OCO2)OC)OC3C(C(C(C(O3)C(=O)O)O)O)O)C=CC(=O)O

Canonical_SMILES COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H]([C@H]([C@H]2O)O)O)c(/C=C/C(=O)O)cc2c1OCO2

InChI 1/C17H18O12/c1-25-15-12(6(2-3-8(18)19)4-7-13(15)27-5-26-7)28-17-11(22)9(20)10(21)14(29-17)16(23)24/h2-4,9-11,14,17,20-22H,5H2,1H3,(H,18,19)(H,23,24)/f/h18,23H

InChI_3D 1S/C17H18O12/c1-25-15-12(6(2-3-8(18)19)4-7-13(15)27-5-26-7)28-17-11(22)9(20)10(21)14(29-17)16(23)24/h2-4,9-11,14,17,20-22H,5H2,1H3,(H,18,19)(H,23,24)/b3-2+/t9-,10-,11-,14+,17-/m1/s1

AuxInfo 1/1/N:17,7,8,1,11,2,3,9,14,13,15,5,4,12,6,10,16,18,23,26,25,27,19,24,29,20,21,28,22/E:(18,19)(23,24)/F:17,7,8,1,11,2,3,9,14,13,15,5,4,12,6,10,16,23,18,26,25,27,24,19,29,20,21,28,22/rA:47cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;w7;s8;;;s10;s12;s13;s14;s15;;d9;d10;s3s11;s4s11;s12s16;s9;s10;s13;s14;s15;s5s16;s6s17;s1;s7;s8;s11;s11;s12;s13;s14;s15;s16;s17;s17;s17;s23;s24;s25;s26;s27;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-.8675,.4975,0;-1.732,-.005,0;-2.5995,.4924,0;-3.79,-2.725,0;3.2858,-.5036,0;-3.1401,-3.485,0;-2.7913,-4.4277,0;-1.805,-4.5933,0;-1.1641,-3.8257,0;-1.5129,-2.8829,0;1.7328,-3.7542,0;-2.6024,1.4924,0;-3.4567,-1.7821,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5027,-2.7078,0;-3.4641,-.0101,0;-4.7731,-2.9077,0;-2.7785,-6.1777,0;-.2857,-5.4617,0;-.5187,-4.5895,0;-1.5143,-1.8829,0;.867,-3.2537,0;.868,1.0079,0;-.8689,.9975,0;-1.7306,-.505,0;3.6573,-.169,0;3.6574,-.8382,0;-3.5713,-3.7382,0;-3.2831,-4.5177,0;-1.9731,-5.0642,0;-.7322,-3.5738,0;-1.0208,-2.7944,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;-3.8978,.2387,0;-5.098,-2.5277,0;-3.2097,-6.4308,0;-.2835,-5.9617,0;-.0266,-4.501,0;

Duplicates ChEBI193503_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193503_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193503_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193503_s0.sdf

Formula	C₁₇H₁₈O₁₂
MW	414.32
InChIKey	UJIOVQDNLNPPMW-LRQUTDIWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.37
logP	-1.2073
PSA	181.44
MR	90.422
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.15252
PM7_Total_Energy_ev	-5872.4141
PM7_Electronic_Energy_ev	-46299.6356
PM7_Dipole_Debye	2.59749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	366.46
PM7_COSMO_Volue_cubic_ang	436.37
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	3.282063851181498
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{S})-6-[[6-[(~{E})-2-carboxyvinyl]-4-methoxy-1,3-benzodioxol-5-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c(c(c(c2c1OCO2)OC)OC3C(C(C(C(O3)C(=O)O)O)O)O)C=CC(=O)O
Canonical_SMILES	COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H]([C@H]([C@H]2O)O)O)c(/C=C/C(=O)O)cc2c1OCO2
InChI	1/C17H18O12/c1-25-15-12(6(2-3-8(18)19)4-7-13(15)27-5-26-7)28-17-11(22)9(20)10(21)14(29-17)16(23)24/h2-4,9-11,14,17,20-22H,5H2,1H3,(H,18,19)(H,23,24)/f/h18,23H
InChI_3D	1S/C17H18O12/c1-25-15-12(6(2-3-8(18)19)4-7-13(15)27-5-26-7)28-17-11(22)9(20)10(21)14(29-17)16(23)24/h2-4,9-11,14,17,20-22H,5H2,1H3,(H,18,19)(H,23,24)/b3-2+/t9-,10-,11-,14+,17-/m1/s1
AuxInfo	1/1/N:17,7,8,1,11,2,3,9,14,13,15,5,4,12,6,10,16,18,23,26,25,27,19,24,29,20,21,28,22/E:(18,19)(23,24)/F:17,7,8,1,11,2,3,9,14,13,15,5,4,12,6,10,16,23,18,26,25,27,24,19,29,20,21,28,22/rA:47cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;w7;s8;;;s10;s12;s13;s14;s15;;d9;d10;s3s11;s4s11;s12s16;s9;s10;s13;s14;s15;s5s16;s6s17;s1;s7;s8;s11;s11;s12;s13;s14;s15;s16;s17;s17;s17;s23;s24;s25;s26;s27;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-.8675,.4975,0;-1.732,-.005,0;-2.5995,.4924,0;-3.79,-2.725,0;3.2858,-.5036,0;-3.1401,-3.485,0;-2.7913,-4.4277,0;-1.805,-4.5933,0;-1.1641,-3.8257,0;-1.5129,-2.8829,0;1.7328,-3.7542,0;-2.6024,1.4924,0;-3.4567,-1.7821,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5027,-2.7078,0;-3.4641,-.0101,0;-4.7731,-2.9077,0;-2.7785,-6.1777,0;-.2857,-5.4617,0;-.5187,-4.5895,0;-1.5143,-1.8829,0;.867,-3.2537,0;.868,1.0079,0;-.8689,.9975,0;-1.7306,-.505,0;3.6573,-.169,0;3.6574,-.8382,0;-3.5713,-3.7382,0;-3.2831,-4.5177,0;-1.9731,-5.0642,0;-.7322,-3.5738,0;-1.0208,-2.7944,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;-3.8978,.2387,0;-5.098,-2.5277,0;-3.2097,-6.4308,0;-.2835,-5.9617,0;-.0266,-4.501,0;
Duplicates	ChEBI193503_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193503_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193503_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193503_s0.sdf