CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34563_s0 (11068)

Formula C₂₀H₁₂O

MW 268.31

InChIKey OLLMQFHYRYHKTD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 6

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 5.0507

PSA 12.53

MR 86.867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.233

PM7_Total_Energy_ev -2911.51134

PM7_Electronic_Energy_ev -20898.09681

PM7_Dipole_Debye 2.07149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.058

PM7_LUMO_Energy_ev -1.584

PM7_COSMO_Area_square_ang 273.65

PM7_COSMO_Volue_cubic_ang 309.19

PM7_Electron_Affinity_ev 1.584

PM7_Ionization_Energy_ev 8.058

PM7_Energy_Gap_ev 6.474

PM7_Global_Hardness_ev 3.237

PM7_Global_Softness_ev 0.3089280197713933

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -0.80925

PM7_Electrophilicity_ev 3.5900588507877664

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

SMILES c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C=CC6C4O6

Canonical_SMILES c1cc2ccc3c4c2c(c1)ccc4cc1c3C=C[C@H]2[C@@H]1O2

InChI 1/C20H12O/c1-2-11-4-5-13-10-16-14(8-9-17-20(16)21-17)15-7-6-12(3-1)18(11)19(13)15/h1-10,17,20H

InChI_3D 1S/C20H12O/c1-2-11-4-5-13-10-16-14(8-9-17-20(16)21-17)15-7-6-12(3-1)18(11)19(13)15/h1-10,17,20H/t17-,20+/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,5,7,17,18,8,9,10,11,15,12,16,20,13,14,19,21/rA:33cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s2s4;d3s5;s6d8;s7;d9s10;s11d12s13;s12;s8d15;s15;d17;s16;s18s19;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s20;/rC:;-.5,.866,0;1,0,0;-.5,2.5981,0;2.5,.866,0;0,3.4641,0;3,1.732,0;1.5,4.3301,0;0,1.7321,0;1.5,.866,0;1,3.4641,0;2.5,2.5981,0;1,1.732,0;1.5,2.5981,0;3,3.4641,0;2.5,4.3301,0;4,3.4641,0;4.5,4.3301,0;3,5.1961,0;4,5.1961,0;3.5,6.0622,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-1,2.5981,0;2.75,.433,0;-.25,3.8971,0;3.5,1.732,0;1.25,4.7631,0;4.25,3.0311,0;5,4.3301,0;2.567,5.4461,0;4.433,5.4461,0;

Duplicates ChEBI34563_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34563_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34563_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34563_s0.sdf

Formula	C₂₀H₁₂O
MW	268.31
InChIKey	OLLMQFHYRYHKTD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	6
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	5.0507
PSA	12.53
MR	86.867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.233
PM7_Total_Energy_ev	-2911.51134
PM7_Electronic_Energy_ev	-20898.09681
PM7_Dipole_Debye	2.07149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.058
PM7_LUMO_Energy_ev	-1.584
PM7_COSMO_Area_square_ang	273.65
PM7_COSMO_Volue_cubic_ang	309.19
PM7_Electron_Affinity_ev	1.584
PM7_Ionization_Energy_ev	8.058
PM7_Energy_Gap_ev	6.474
PM7_Global_Hardness_ev	3.237
PM7_Global_Softness_ev	0.3089280197713933
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-0.80925
PM7_Electrophilicity_ev	3.5900588507877664
OPENEYE_Name	(5~{S},7~{R})-6-oxahexacyclo[11.6.2.0^{2,8}.0^{5,7}.0^{10,20}.0^{17,21}]henicosa-1(20),2(8),3,9,11,13(21),14,16,18-nonaene
SMILES	c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C=CC6C4O6
Canonical_SMILES	c1cc2ccc3c4c2c(c1)ccc4cc1c3C=C[C@H]2[C@@H]1O2
InChI	1/C20H12O/c1-2-11-4-5-13-10-16-14(8-9-17-20(16)21-17)15-7-6-12(3-1)18(11)19(13)15/h1-10,17,20H
InChI_3D	1S/C20H12O/c1-2-11-4-5-13-10-16-14(8-9-17-20(16)21-17)15-7-6-12(3-1)18(11)19(13)15/h1-10,17,20H/t17-,20+/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,5,7,17,18,8,9,10,11,15,12,16,20,13,14,19,21/rA:33cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s2s4;d3s5;s6d8;s7;d9s10;s11d12s13;s12;s8d15;s15;d17;s16;s18s19;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s20;/rC:;-.5,.866,0;1,0,0;-.5,2.5981,0;2.5,.866,0;0,3.4641,0;3,1.732,0;1.5,4.3301,0;0,1.7321,0;1.5,.866,0;1,3.4641,0;2.5,2.5981,0;1,1.732,0;1.5,2.5981,0;3,3.4641,0;2.5,4.3301,0;4,3.4641,0;4.5,4.3301,0;3,5.1961,0;4,5.1961,0;3.5,6.0622,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-1,2.5981,0;2.75,.433,0;-.25,3.8971,0;3.5,1.732,0;1.25,4.7631,0;4.25,3.0311,0;5,4.3301,0;2.567,5.4461,0;4.433,5.4461,0;
Duplicates	ChEBI34563_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34563_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34563_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34563_s0.sdf