CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185541_s0 (100165)

Formula C₁₈H₂₀O₁₃

MW 444.35

InChIKey MPPRZZNOLYXNSI-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 13

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -0.7

logP -1.6922

PSA 182.97

MR 93.3952

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -432.83002

PM7_Total_Energy_ev -6316.20857

PM7_Electronic_Energy_ev -50246.1212

PM7_Dipole_Debye 3.98116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 397.95

PM7_COSMO_Volue_cubic_ang 470.97

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.591985057202895

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[(2~{S},3~{R})-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxirane-2-carbonyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1c(c(c(c2c1OCO2)OC)OC)C3C(O3)C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O

Canonical_SMILES COc1c(cc2c(c1OC)OCO2)[C@H]1O[C@@H]1C(=O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C18H20O13/c1-25-10-5(3-6-12(14(10)26-2)28-4-27-6)11-15(29-11)17(24)31-18-9(21)7(19)8(20)13(30-18)16(22)23/h3,7-9,11,13,15,18-21H,4H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H20O13/c1-25-10-5(3-6-12(14(10)26-2)28-4-27-6)11-15(29-11)17(24)31-18-9(21)7(19)8(20)13(30-18)16(22)23/h3,7-9,11,13,15,18-21H,4H2,1-2H3,(H,22,23)/t7-,8+,9-,11+,13+,15-,18+/m0/s1

AuxInfo 1/1/N:17,18,1,9,2,3,14,13,15,5,10,4,11,6,12,7,8,16,27,26,28,19,25,20,29,30,21,22,23,24,31/E:(22,23)/F:17,18,1,9,2,3,14,13,15,5,10,4,11,6,12,7,8,16,27,26,28,25,19,20,29,30,21,22,23,24,31/rA:51cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;s2;s7;s8s10;s11;s13;s14;s15;;;d7;d8;s3s9;s4s9;s10s12;s11s16;s7;s13;s14;s15;s5s17;s6s18;s8s16;s1;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s25;s26;s27;s28;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-6.1727,2.2087,0;-2.8372,.4939,0;3.2858,-.5036,0;-.8675,.4975,0;-5.038,.8765,0;-1.8527,.669,0;-5.9058,.3692,0;-5.8975,-.6308,0;-5.0302,-1.1287,0;-4.1624,-.6214,0;-.8639,-2.507,0;1.7328,-3.7542,0;-5.8376,3.1509,0;-3.4811,1.259,0;2.6938,.311,0;2.6938,-1.3184,0;-1.509,-.2721,0;-4.1619,.3837,0;-7.1562,2.0278,0;-7.627,.0526,0;-6.4888,-2.2779,0;-3.8994,-2.4643,0;-.8653,-1.507,0;.867,-3.2537,0;-3.1779,-.4463,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;-.6977,.9678,0;-4.7202,1.2625,0;-1.8536,1.169,0;-6.0798,.8379,0;-6.3905,-.5471,0;-5.3503,-1.5128,0;-3.9898,-1.0907,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;-7.4804,2.4085,0;-7.9511,.4333,0;-6.9808,-2.3669,0;-4.0683,-2.9349,0;

Duplicates ChEBI185541_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185541_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185541_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185541_s0.sdf

Formula	C₁₈H₂₀O₁₃
MW	444.35
InChIKey	MPPRZZNOLYXNSI-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	13
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-0.7
logP	-1.6922
PSA	182.97
MR	93.3952
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-432.83002
PM7_Total_Energy_ev	-6316.20857
PM7_Electronic_Energy_ev	-50246.1212
PM7_Dipole_Debye	3.98116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	397.95
PM7_COSMO_Volue_cubic_ang	470.97
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.591985057202895
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[(2~{S},3~{R})-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxirane-2-carbonyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c(c(c(c2c1OCO2)OC)OC)C3C(O3)C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O
Canonical_SMILES	COc1c(cc2c(c1OC)OCO2)[C@H]1O[C@@H]1C(=O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C18H20O13/c1-25-10-5(3-6-12(14(10)26-2)28-4-27-6)11-15(29-11)17(24)31-18-9(21)7(19)8(20)13(30-18)16(22)23/h3,7-9,11,13,15,18-21H,4H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H20O13/c1-25-10-5(3-6-12(14(10)26-2)28-4-27-6)11-15(29-11)17(24)31-18-9(21)7(19)8(20)13(30-18)16(22)23/h3,7-9,11,13,15,18-21H,4H2,1-2H3,(H,22,23)/t7-,8+,9-,11+,13+,15-,18+/m0/s1
AuxInfo	1/1/N:17,18,1,9,2,3,14,13,15,5,10,4,11,6,12,7,8,16,27,26,28,19,25,20,29,30,21,22,23,24,31/E:(22,23)/F:17,18,1,9,2,3,14,13,15,5,10,4,11,6,12,7,8,16,27,26,28,25,19,20,29,30,21,22,23,24,31/rA:51cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;s2;s7;s8s10;s11;s13;s14;s15;;;d7;d8;s3s9;s4s9;s10s12;s11s16;s7;s13;s14;s15;s5s17;s6s18;s8s16;s1;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s25;s26;s27;s28;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-6.1727,2.2087,0;-2.8372,.4939,0;3.2858,-.5036,0;-.8675,.4975,0;-5.038,.8765,0;-1.8527,.669,0;-5.9058,.3692,0;-5.8975,-.6308,0;-5.0302,-1.1287,0;-4.1624,-.6214,0;-.8639,-2.507,0;1.7328,-3.7542,0;-5.8376,3.1509,0;-3.4811,1.259,0;2.6938,.311,0;2.6938,-1.3184,0;-1.509,-.2721,0;-4.1619,.3837,0;-7.1562,2.0278,0;-7.627,.0526,0;-6.4888,-2.2779,0;-3.8994,-2.4643,0;-.8653,-1.507,0;.867,-3.2537,0;-3.1779,-.4463,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;-.6977,.9678,0;-4.7202,1.2625,0;-1.8536,1.169,0;-6.0798,.8379,0;-6.3905,-.5471,0;-5.3503,-1.5128,0;-3.9898,-1.0907,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;-7.4804,2.4085,0;-7.9511,.4333,0;-6.9808,-2.3669,0;-4.0683,-2.9349,0;
Duplicates	ChEBI185541_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185541_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185541_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185541_s0.sdf