CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194117_s0_t0 (107437)

Formula C₁₇H₁₈O₇

MW 334.32

InChIKey TZOBDSKKDKBNHS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.6894

PSA 113.29

MR 83.7558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.278

PM7_Total_Energy_ev -4397.72073

PM7_Electronic_Energy_ev -32093.5418

PM7_Dipole_Debye 4.07201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -1.956

PM7_COSMO_Area_square_ang 328.83

PM7_COSMO_Volue_cubic_ang 365.44

PM7_Electron_Affinity_ev 1.956

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 7.046

PM7_Global_Hardness_ev 3.523

PM7_Global_Softness_ev 0.2838489923360772

PM7_Chemical_Potential_ev -5.479

PM7_Electronigativity_ev 5.479

PM7_Back_Donation_Energy_ev -0.88075

PM7_Electrophilicity_ev 4.260494039171161

OPENEYE_Name (2~{R})-6,9-dihydroxy-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)CCC(O3)CC(C)O)O

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

InChI 1/C17H18O7/c1-7(18)5-8-3-4-9-14(20)12-10(19)6-11(23-2)15(21)13(12)16(22)17(9)24-8/h6-8,18-19,21H,3-5H2,1-2H3

InChI_3D 1S/C17H18O7/c1-7(18)5-8-3-4-9-14(20)12-10(19)6-11(23-2)15(21)13(12)16(22)17(9)24-8/h6-8,18-19,21H,3-5H2,1-2H3/t7-,8-/m1/s1

AuxInfo 1/0/N:14,15,12,11,16,1,17,13,9,4,5,2,3,7,6,8,10,23,21,18,22,19,24,20/rA:42cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;s2;s3;s7;s8d9;s9;s11;s12;;;s13;s14s16;d7;d8;s10s13;s4;s6;s17;s5s15;s1;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s21;s22;s23;/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;4.3415,.5093,0;5.2154,.0028,0;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;5.2124,-3.9315,0;-.8653,-1.5068,0;-.4337,.2487,0;4.019,.8914,0;4.6627,.8925,0;5.3869,.4725,0;5.7078,-.0842,0;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;5.1249,-4.4238,0;

Duplicates ChEBI194117_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194117_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194117_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194117_s0_t0.sdf

Formula	C₁₇H₁₈O₇
MW	334.32
InChIKey	TZOBDSKKDKBNHS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.6894
PSA	113.29
MR	83.7558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.278
PM7_Total_Energy_ev	-4397.72073
PM7_Electronic_Energy_ev	-32093.5418
PM7_Dipole_Debye	4.07201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-1.956
PM7_COSMO_Area_square_ang	328.83
PM7_COSMO_Volue_cubic_ang	365.44
PM7_Electron_Affinity_ev	1.956
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	7.046
PM7_Global_Hardness_ev	3.523
PM7_Global_Softness_ev	0.2838489923360772
PM7_Chemical_Potential_ev	-5.479
PM7_Electronigativity_ev	5.479
PM7_Back_Donation_Energy_ev	-0.88075
PM7_Electrophilicity_ev	4.260494039171161
OPENEYE_Name	(2~{R})-6,9-dihydroxy-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)CCC(O3)CC(C)O)O
Canonical_SMILES	COc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)CC[C@@H](O1)C[C@H](O)C
InChI	1/C17H18O7/c1-7(18)5-8-3-4-9-14(20)12-10(19)6-11(23-2)15(21)13(12)16(22)17(9)24-8/h6-8,18-19,21H,3-5H2,1-2H3
InChI_3D	1S/C17H18O7/c1-7(18)5-8-3-4-9-14(20)12-10(19)6-11(23-2)15(21)13(12)16(22)17(9)24-8/h6-8,18-19,21H,3-5H2,1-2H3/t7-,8-/m1/s1
AuxInfo	1/0/N:14,15,12,11,16,1,17,13,9,4,5,2,3,7,6,8,10,23,21,18,22,19,24,20/rA:42cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;s2;s3;s7;s8d9;s9;s11;s12;;;s13;s14s16;d7;d8;s10s13;s4;s6;s17;s5s15;s1;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s21;s22;s23;/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;4.3415,.5093,0;5.2154,.0028,0;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;5.2124,-3.9315,0;-.8653,-1.5068,0;-.4337,.2487,0;4.019,.8914,0;4.6627,.8925,0;5.3869,.4725,0;5.7078,-.0842,0;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;5.1249,-4.4238,0;
Duplicates	ChEBI194117_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194117_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194117_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194117_s0_t0.sdf