CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34564_s0 (11069)

Formula C₂₀H₁₂O

MW 268.31

InChIKey GOEJUYABKOTLJA-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 131.48484

PM7_Total_Energy_ev -2909.41391

PM7_Electronic_Energy_ev -21021.418

PM7_Dipole_Debye 1.95038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.146

PM7_LUMO_Energy_ev -1.479

PM7_COSMO_Area_square_ang 272.58

PM7_COSMO_Volue_cubic_ang 310.91

PM7_Electron_Affinity_ev 1.479

PM7_Ionization_Energy_ev 8.146

PM7_Energy_Gap_ev 6.667

PM7_Global_Hardness_ev 3.3335

PM7_Global_Softness_ev 0.2999850007499625

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -0.833375

PM7_Electrophilicity_ev 3.4738497450127492

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

SMILES c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C6C(O6)C=C4

Canonical_SMILES c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@H]2C=C1

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

InChI_3D 1S/C20H12O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-10,16,20H/t16-,20+/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,5,17,7,18,8,9,10,11,15,12,20,13,14,16,19,21/rA:33cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s2s4;d3s5;s6d8;s7;d9s10;s11d12s13;s8;s12d15;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,-1.7321,0;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;3,-5.1962,0;4,-5.1962,0;4,-3.4641,0;4.5,-4.3301,0;5,-3.4641,0;-.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;2.75,-5.6292,0;4.25,-5.6292,0;4,-2.9641,0;4.933,-4.5801,0;

Duplicates ChEBI34564_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34564_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34564_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34564_s0.sdf

Formula	C₂₀H₁₂O
MW	268.31
InChIKey	GOEJUYABKOTLJA-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	131.48484
PM7_Total_Energy_ev	-2909.41391
PM7_Electronic_Energy_ev	-21021.418
PM7_Dipole_Debye	1.95038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.146
PM7_LUMO_Energy_ev	-1.479
PM7_COSMO_Area_square_ang	272.58
PM7_COSMO_Volue_cubic_ang	310.91
PM7_Electron_Affinity_ev	1.479
PM7_Ionization_Energy_ev	8.146
PM7_Energy_Gap_ev	6.667
PM7_Global_Hardness_ev	3.3335
PM7_Global_Softness_ev	0.2999850007499625
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-0.833375
PM7_Electrophilicity_ev	3.4738497450127492
OPENEYE_Name	(3~{S},5~{S})-4-oxahexacyclo[11.6.2.0^{2,8}.0^{3,5}.0^{10,20}.0^{17,21}]henicosa-1(20),2(8),6,9,11,13(21),14,16,18-nonaene
SMILES	c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C6C(O6)C=C4
Canonical_SMILES	c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@H]2C=C1
InChI	1/C20H12O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-10,16,20H
InChI_3D	1S/C20H12O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-10,16,20H/t16-,20+/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,5,17,7,18,8,9,10,11,15,12,20,13,14,16,19,21/rA:33cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s2s4;d3s5;s6d8;s7;d9s10;s11d12s13;s8;s12d15;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,-1.7321,0;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;3,-5.1962,0;4,-5.1962,0;4,-3.4641,0;4.5,-4.3301,0;5,-3.4641,0;-.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;2.75,-5.6292,0;4.25,-5.6292,0;4,-2.9641,0;4.933,-4.5801,0;
Duplicates	ChEBI34564_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34564_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34564_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34564_s0.sdf