CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191494_s0 (105291)

Formula C₁₈H₁₆O₇

MW 344.32

InChIKey QKCJGDIUSFKBPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.1254

PSA 84.2

MR 85.8435

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.29742

PM7_Total_Energy_ev -4492.55409

PM7_Electronic_Energy_ev -33681.22434

PM7_Dipole_Debye 8.97204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -1.274

PM7_COSMO_Area_square_ang 327.75

PM7_COSMO_Volue_cubic_ang 367.92

PM7_Electron_Affinity_ev 1.274

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -5.425

PM7_Electronigativity_ev 5.425

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 3.545004215851602

OPENEYE_Name (3~{R},5~{R},7~{R})-5,11-dimethoxy-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1,9,11,13(17)-tetraene-16,18-dione

SMILES c1c2c(c3c(c1OC)c4c(c(=O)o3)C(=O)CC4)C5CC(OC5O2)OC

Canonical_SMILES CO[C@@H]1O[C@@H]2[C@H](C1)c1c(O2)cc(c2c1oc(=O)c1c2CCC1=O)OC

InChI 1/C18H16O7/c1-21-10-6-11-15(8-5-12(22-2)24-18(8)23-11)16-14(10)7-3-4-9(19)13(7)17(20)25-16/h6,8,12,18H,3-5H2,1-2H3

InChI_3D 1S/C18H16O7/c1-21-10-6-11-15(8-5-12(22-2)24-18(8)23-11)16-14(10)7-3-4-9(19)13(7)17(20)25-16/h6,8,12,18H,3-5H2,1-2H3/t8-,12-,18-/m1/s1

AuxInfo 1/0/N:17,18,11,12,13,1,7,14,9,6,4,16,8,2,3,5,10,15,19,20,24,25,22,23,21/rA:41cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s2;d7;s8;s8;s7;s9s11;;s3s13;s14;s13;;;d9;d10;s5s10;s4s15;s15s16;s6s17;s16s18;s1;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;1,0,0;2.5,-.866,0;3,-1.7321,0;3.9781,-1.5241,0;2.5,-2.5981,0;3.1691,-.1229,0;4.0827,-.5296,0;-.7737,-3.4697,0;-.6691,-2.4752,0;-1.5827,-2.0685,0;-1.7518,-3.6776,0;1,1.7321,0;-.902,-6.293,0;4.7213,-2.1933,0;3,-3.4641,0;1.5,-2.5981,0;-1.4781,-1.0739,0;-2.2518,-2.8116,0;1.5,.866,0;-1.211,-5.342,0;-.25,.433,0;2.7646,.171,0;3.4191,.3101,0;4.2372,-.0541,0;4.5717,-.6336,0;-.2737,-3.4697,0;-.7214,-3.967,0;-.2124,-2.6786,0;-2.0394,-1.8651,0;-2.2086,-3.881,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;-1.3775,-6.4475,0;-.4265,-6.1385,0;-.7475,-6.7686,0;

Duplicates ChEBI191494_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191494_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191494_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191494_s0.sdf

Formula	C₁₈H₁₆O₇
MW	344.32
InChIKey	QKCJGDIUSFKBPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.1254
PSA	84.2
MR	85.8435
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.29742
PM7_Total_Energy_ev	-4492.55409
PM7_Electronic_Energy_ev	-33681.22434
PM7_Dipole_Debye	8.97204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-1.274
PM7_COSMO_Area_square_ang	327.75
PM7_COSMO_Volue_cubic_ang	367.92
PM7_Electron_Affinity_ev	1.274
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-5.425
PM7_Electronigativity_ev	5.425
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	3.545004215851602
OPENEYE_Name	(3~{R},5~{R},7~{R})-5,11-dimethoxy-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
SMILES	c1c2c(c3c(c1OC)c4c(c(=O)o3)C(=O)CC4)C5CC(OC5O2)OC
Canonical_SMILES	CO[C@@H]1O[C@@H]2[C@H](C1)c1c(O2)cc(c2c1oc(=O)c1c2CCC1=O)OC
InChI	1/C18H16O7/c1-21-10-6-11-15(8-5-12(22-2)24-18(8)23-11)16-14(10)7-3-4-9(19)13(7)17(20)25-16/h6,8,12,18H,3-5H2,1-2H3
InChI_3D	1S/C18H16O7/c1-21-10-6-11-15(8-5-12(22-2)24-18(8)23-11)16-14(10)7-3-4-9(19)13(7)17(20)25-16/h6,8,12,18H,3-5H2,1-2H3/t8-,12-,18-/m1/s1
AuxInfo	1/0/N:17,18,11,12,13,1,7,14,9,6,4,16,8,2,3,5,10,15,19,20,24,25,22,23,21/rA:41cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s2;d7;s8;s8;s7;s9s11;;s3s13;s14;s13;;;d9;d10;s5s10;s4s15;s15s16;s6s17;s16s18;s1;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;1,0,0;2.5,-.866,0;3,-1.7321,0;3.9781,-1.5241,0;2.5,-2.5981,0;3.1691,-.1229,0;4.0827,-.5296,0;-.7737,-3.4697,0;-.6691,-2.4752,0;-1.5827,-2.0685,0;-1.7518,-3.6776,0;1,1.7321,0;-.902,-6.293,0;4.7213,-2.1933,0;3,-3.4641,0;1.5,-2.5981,0;-1.4781,-1.0739,0;-2.2518,-2.8116,0;1.5,.866,0;-1.211,-5.342,0;-.25,.433,0;2.7646,.171,0;3.4191,.3101,0;4.2372,-.0541,0;4.5717,-.6336,0;-.2737,-3.4697,0;-.7214,-3.967,0;-.2124,-2.6786,0;-2.0394,-1.8651,0;-2.2086,-3.881,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;-1.3775,-6.4475,0;-.4265,-6.1385,0;-.7475,-6.7686,0;
Duplicates	ChEBI191494_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191494_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191494_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191494_s0.sdf