CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30614_s0 (8898)

Formula C₂₀H₁₄O₃

MW 302.33

InChIKey DQEPMTIXHXSFOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 6

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.4318

PSA 52.99

MR 88.8726

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.23119

PM7_Total_Energy_ev -3529.7953

PM7_Electronic_Energy_ev -26372.86012

PM7_Dipole_Debye 3.02516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.236

PM7_LUMO_Energy_ev -1.583

PM7_COSMO_Area_square_ang 290.56

PM7_COSMO_Volue_cubic_ang 337.28

PM7_Electron_Affinity_ev 1.583

PM7_Ionization_Energy_ev 8.236

PM7_Energy_Gap_ev 6.653

PM7_Global_Hardness_ev 3.3265

PM7_Global_Softness_ev 0.3006162633398467

PM7_Chemical_Potential_ev -4.9095

PM7_Electronigativity_ev 4.9095

PM7_Back_Donation_Energy_ev -0.831625

PM7_Electrophilicity_ev 3.6229054937622127

OPENEYE_Name (3~{S},5~{R},6~{R},7~{R})-4-oxahexacyclo[11.6.2.0^{2,8}.0^{3,5}.0^{10,20}.0^{17,21}]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol

SMILES c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C6C(O6)C(C4O)O

Canonical_SMILES O[C@H]1[C@H]2O[C@H]2c2c([C@H]1O)cc1c3c2ccc2c3c(cc1)ccc2

InChI 1/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H

InChI_3D 1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H/t17-,18-,19+,20-/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,10,11,12,15,13,14,16,18,20,17,19,22,23,21/rA:37cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s2s4;d3s5;s6d8;s7;d9s10;s11d12s13;s8;s12d15;s16;s15;s17;s18s19;s17s19;s18;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s20;s22;s23;/rC:;-.5,-.866,0;1,0,0;-.5,-2.5981,0;2.5,-.866,0;0,-3.4641,0;3,-1.7321,0;1.5,-4.3301,0;0,-1.7321,0;1.5,-.866,0;1,-3.4641,0;2.5,-2.5981,0;1,-1.7321,0;1.5,-2.5981,0;2.5,-4.3301,0;3,-3.4641,0;4,-3.4641,0;3,-5.1962,0;4.5,-4.3301,0;4,-5.1962,0;5,-3.4641,0;3.3039,-6.9196,0;5.6445,-5.7947,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-1,-2.5981,0;2.75,-.433,0;-.25,-3.8971,0;3.5,-1.7321,0;1.25,-4.7631,0;4,-2.9641,0;2.5302,-5.3672,0;4.933,-4.5801,0;3.9132,-5.6886,0;2.9209,-7.241,0;5.7313,-6.2871,0;

Duplicates ChEBI30614_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30614_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30614_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30614_s0.sdf

Formula	C₂₀H₁₄O₃
MW	302.33
InChIKey	DQEPMTIXHXSFOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	6
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.4318
PSA	52.99
MR	88.8726
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.23119
PM7_Total_Energy_ev	-3529.7953
PM7_Electronic_Energy_ev	-26372.86012
PM7_Dipole_Debye	3.02516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.236
PM7_LUMO_Energy_ev	-1.583
PM7_COSMO_Area_square_ang	290.56
PM7_COSMO_Volue_cubic_ang	337.28
PM7_Electron_Affinity_ev	1.583
PM7_Ionization_Energy_ev	8.236
PM7_Energy_Gap_ev	6.653
PM7_Global_Hardness_ev	3.3265
PM7_Global_Softness_ev	0.3006162633398467
PM7_Chemical_Potential_ev	-4.9095
PM7_Electronigativity_ev	4.9095
PM7_Back_Donation_Energy_ev	-0.831625
PM7_Electrophilicity_ev	3.6229054937622127
OPENEYE_Name	(3~{S},5~{R},6~{R},7~{R})-4-oxahexacyclo[11.6.2.0^{2,8}.0^{3,5}.0^{10,20}.0^{17,21}]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol
SMILES	c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C6C(O6)C(C4O)O
Canonical_SMILES	O[C@H]1[C@H]2O[C@H]2c2c([C@H]1O)cc1c3c2ccc2c3c(cc1)ccc2
InChI	1/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H
InChI_3D	1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H/t17-,18-,19+,20-/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,10,11,12,15,13,14,16,18,20,17,19,22,23,21/rA:37cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s2s4;d3s5;s6d8;s7;d9s10;s11d12s13;s8;s12d15;s16;s15;s17;s18s19;s17s19;s18;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s20;s22;s23;/rC:;-.5,-.866,0;1,0,0;-.5,-2.5981,0;2.5,-.866,0;0,-3.4641,0;3,-1.7321,0;1.5,-4.3301,0;0,-1.7321,0;1.5,-.866,0;1,-3.4641,0;2.5,-2.5981,0;1,-1.7321,0;1.5,-2.5981,0;2.5,-4.3301,0;3,-3.4641,0;4,-3.4641,0;3,-5.1962,0;4.5,-4.3301,0;4,-5.1962,0;5,-3.4641,0;3.3039,-6.9196,0;5.6445,-5.7947,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-1,-2.5981,0;2.75,-.433,0;-.25,-3.8971,0;3.5,-1.7321,0;1.25,-4.7631,0;4,-2.9641,0;2.5302,-5.3672,0;4.933,-4.5801,0;3.9132,-5.6886,0;2.9209,-7.241,0;5.7313,-6.2871,0;
Duplicates	ChEBI30614_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30614_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30614_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30614_s0.sdf