CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194116_s0_t0 (107436)

Formula C₁₇H₁₈O₈

MW 350.32

InChIKey RJZGUEMWNPRKJP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP 0.6602

PSA 133.52

MR 84.9176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.70405

PM7_Total_Energy_ev -4692.97267

PM7_Electronic_Energy_ev -34875.44391

PM7_Dipole_Debye 4.21587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -2.121

PM7_COSMO_Area_square_ang 335.34

PM7_COSMO_Volue_cubic_ang 375.98

PM7_Electron_Affinity_ev 2.121

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 6.996

PM7_Global_Hardness_ev 3.498

PM7_Global_Softness_ev 0.2858776443682104

PM7_Chemical_Potential_ev -5.619

PM7_Electronigativity_ev 5.619

PM7_Back_Donation_Energy_ev -0.8745

PM7_Electrophilicity_ev 4.513030445969125

OPENEYE_Name (2~{S},4~{S})-4,6,9-trihydroxy-2-[(2~{R})-2-hydroxypropyl]-8-methoxy-3,4-dihydro-2~{H}-benzo[g]chromene-5,10-dione

SMILES c1c(c2c(c(c1OC)O)C(=O)C3=C(C2=O)C(CC(O3)CC(C)O)O)O

Canonical_SMILES COc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](O)C[C@@H](O1)C[C@H](O)C

InChI 1/C17H18O8/c1-6(18)3-7-4-8(19)12-15(22)11-9(20)5-10(24-2)14(21)13(11)16(23)17(12)25-7/h5-8,18-21H,3-4H2,1-2H3

InChI_3D 1S/C17H18O8/c1-6(18)3-7-4-8(19)12-15(22)11-9(20)5-10(24-2)14(21)13(11)16(23)17(12)25-7/h5-8,18-21H,3-4H2,1-2H3/t6-,7+,8+/m1/s1

AuxInfo 1/0/N:14,15,16,11,1,17,13,12,4,5,2,9,3,6,7,8,10,24,23,21,22,18,19,25,20/rA:43cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;s2;s3;s7;s8d9;;s9s11;s11;;;s13;s14s16;d7;d8;s10s13;s4;s6;s12;s17;s5s15;s1;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s21;s22;s23;s24;/rC:;1.7358,0,0;1.7371,-1.0056,0;.8679,.5078,0;0,-1.0056,0;.8679,-1.5034,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2154,.0028,0;4.3415,.5093,0;5.2158,-1.0053,0;6.4932,-4.531,0;-.8639,-2.5068,0;5.8119,-2.6506,0;6.1526,-3.5908,0;2.5985,1.5067,0;2.6028,-2.5045,0;4.3422,-1.5069,0;.8679,1.5078,0;.8676,-2.5034,0;3.6965,1.2735,0;5.2124,-3.9315,0;-.8653,-1.5068,0;-.4337,.2487,0;5.3869,.4725,0;5.7078,-.0842,0;4.6627,.8925,0;5.7082,-.9187,0;6.9633,-4.3607,0;6.0231,-4.7013,0;6.6636,-5.0011,0;-.3639,-2.5061,0;-1.3639,-2.5075,0;-.8632,-3.0068,0;6.282,-2.4803,0;5.3418,-2.821,0;6.6227,-3.4205,0;.4349,1.7578,0;1.3005,-2.7535,0;3.8662,1.7438,0;5.1249,-4.4238,0;

Duplicates ChEBI194116_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194116_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194116_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194116_s0_t0.sdf

Formula	C₁₇H₁₈O₈
MW	350.32
InChIKey	RJZGUEMWNPRKJP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	0.6602
PSA	133.52
MR	84.9176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.70405
PM7_Total_Energy_ev	-4692.97267
PM7_Electronic_Energy_ev	-34875.44391
PM7_Dipole_Debye	4.21587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-2.121
PM7_COSMO_Area_square_ang	335.34
PM7_COSMO_Volue_cubic_ang	375.98
PM7_Electron_Affinity_ev	2.121
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	6.996
PM7_Global_Hardness_ev	3.498
PM7_Global_Softness_ev	0.2858776443682104
PM7_Chemical_Potential_ev	-5.619
PM7_Electronigativity_ev	5.619
PM7_Back_Donation_Energy_ev	-0.8745
PM7_Electrophilicity_ev	4.513030445969125
OPENEYE_Name	(2~{S},4~{S})-4,6,9-trihydroxy-2-[(2~{R})-2-hydroxypropyl]-8-methoxy-3,4-dihydro-2~{H}-benzo[g]chromene-5,10-dione
SMILES	c1c(c2c(c(c1OC)O)C(=O)C3=C(C2=O)C(CC(O3)CC(C)O)O)O
Canonical_SMILES	COc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](O)C[C@@H](O1)C[C@H](O)C
InChI	1/C17H18O8/c1-6(18)3-7-4-8(19)12-15(22)11-9(20)5-10(24-2)14(21)13(11)16(23)17(12)25-7/h5-8,18-21H,3-4H2,1-2H3
InChI_3D	1S/C17H18O8/c1-6(18)3-7-4-8(19)12-15(22)11-9(20)5-10(24-2)14(21)13(11)16(23)17(12)25-7/h5-8,18-21H,3-4H2,1-2H3/t6-,7+,8+/m1/s1
AuxInfo	1/0/N:14,15,16,11,1,17,13,12,4,5,2,9,3,6,7,8,10,24,23,21,22,18,19,25,20/rA:43cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;s2;s3;s7;s8d9;;s9s11;s11;;;s13;s14s16;d7;d8;s10s13;s4;s6;s12;s17;s5s15;s1;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s21;s22;s23;s24;/rC:;1.7358,0,0;1.7371,-1.0056,0;.8679,.5078,0;0,-1.0056,0;.8679,-1.5034,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2154,.0028,0;4.3415,.5093,0;5.2158,-1.0053,0;6.4932,-4.531,0;-.8639,-2.5068,0;5.8119,-2.6506,0;6.1526,-3.5908,0;2.5985,1.5067,0;2.6028,-2.5045,0;4.3422,-1.5069,0;.8679,1.5078,0;.8676,-2.5034,0;3.6965,1.2735,0;5.2124,-3.9315,0;-.8653,-1.5068,0;-.4337,.2487,0;5.3869,.4725,0;5.7078,-.0842,0;4.6627,.8925,0;5.7082,-.9187,0;6.9633,-4.3607,0;6.0231,-4.7013,0;6.6636,-5.0011,0;-.3639,-2.5061,0;-1.3639,-2.5075,0;-.8632,-3.0068,0;6.282,-2.4803,0;5.3418,-2.821,0;6.6227,-3.4205,0;.4349,1.7578,0;1.3005,-2.7535,0;3.8662,1.7438,0;5.1249,-4.4238,0;
Duplicates	ChEBI194116_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194116_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194116_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194116_s0_t0.sdf