CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34513_s0 (11025)

Formula C₂₀H₁₂O₂

MW 284.31

InChIKey QMJJLPWCBGOGAF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 6

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.9778

PSA 32.76

MR 87.772

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.40159

PM7_Total_Energy_ev -3207.34113

PM7_Electronic_Energy_ev -23008.03776

PM7_Dipole_Debye 2.19307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.352

PM7_LUMO_Energy_ev -1.301

PM7_COSMO_Area_square_ang 283.48

PM7_COSMO_Volue_cubic_ang 320.88

PM7_Electron_Affinity_ev 1.301

PM7_Ionization_Energy_ev 8.352

PM7_Energy_Gap_ev 7.051

PM7_Global_Hardness_ev 3.5255

PM7_Global_Softness_ev 0.28364770954474544

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -0.881375

PM7_Electrophilicity_ev 3.303801198411573

OPENEYE_Name (17~{S},19~{R})-18-oxahexacyclo[10.7.2.0^{3,8}.0^{9,20}.0^{16,21}.0^{17,19}]henicosa-1(20),2,4,6,8,10,12(21),13,15-nonaen-6-ol

SMILES c1cc2ccc3c4cc(ccc4cc5c3c2c(c1)C6C5O6)O

Canonical_SMILES Oc1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1O[C@H]1c4ccc3

InChI 1/C20H12O2/c21-12-6-4-11-8-16-18-13(15(11)9-12)7-5-10-2-1-3-14(17(10)18)19-20(16)22-19/h1-9,19-21H

InChI_3D 1S/C20H12O2/c21-12-6-4-11-8-16-18-13(15(11)9-12)7-5-10-2-1-3-14(17(10)18)19-20(16)22-19/h1-9,19-21H/t19-,20+/m0/s1

AuxInfo 1/0/N:1,2,6,5,3,7,4,8,9,10,11,18,12,16,13,17,14,15,19,20,22,21/rA:34cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;d3;;s1;d5;;;s2s3;s5d8;s4;s9s11d12;d10;s12s14;d6s14;s8d15;s7d9;s16;s17s19;s19s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s22;/rC:;-.5,-.866,0;-.5,-2.5981,0;0,-3.4641,0;3,-5.1962,0;1,0,0;2.5,-6.0622,0;3,-3.4641,0;1,-5.1962,0;0,-1.7321,0;2.5,-4.3301,0;1,-3.4641,0;1.5,-4.3301,0;1,-1.7321,0;1.5,-2.5981,0;1.5,-.866,0;2.5,-2.5981,0;1.5,-6.0622,0;2.5,-.866,0;3,-1.7321,0;3.5,-.866,0;1,-6.9282,0;-.25,.433,0;-1,-.866,0;-1,-2.5981,0;-.25,-3.8971,0;3.5,-5.1962,0;1.25,.433,0;2.75,-6.4952,0;3.5,-3.4641,0;.5,-5.1962,0;2.5,-.366,0;3.433,-1.9821,0;1.25,-7.3612,0;

Duplicates ChEBI34513_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34513_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34513_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34513_s0.sdf

Formula	C₂₀H₁₂O₂
MW	284.31
InChIKey	QMJJLPWCBGOGAF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	6
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.9778
PSA	32.76
MR	87.772
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.40159
PM7_Total_Energy_ev	-3207.34113
PM7_Electronic_Energy_ev	-23008.03776
PM7_Dipole_Debye	2.19307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.352
PM7_LUMO_Energy_ev	-1.301
PM7_COSMO_Area_square_ang	283.48
PM7_COSMO_Volue_cubic_ang	320.88
PM7_Electron_Affinity_ev	1.301
PM7_Ionization_Energy_ev	8.352
PM7_Energy_Gap_ev	7.051
PM7_Global_Hardness_ev	3.5255
PM7_Global_Softness_ev	0.28364770954474544
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-0.881375
PM7_Electrophilicity_ev	3.303801198411573
OPENEYE_Name	(17~{S},19~{R})-18-oxahexacyclo[10.7.2.0^{3,8}.0^{9,20}.0^{16,21}.0^{17,19}]henicosa-1(20),2,4,6,8,10,12(21),13,15-nonaen-6-ol
SMILES	c1cc2ccc3c4cc(ccc4cc5c3c2c(c1)C6C5O6)O
Canonical_SMILES	Oc1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1O[C@H]1c4ccc3
InChI	1/C20H12O2/c21-12-6-4-11-8-16-18-13(15(11)9-12)7-5-10-2-1-3-14(17(10)18)19-20(16)22-19/h1-9,19-21H
InChI_3D	1S/C20H12O2/c21-12-6-4-11-8-16-18-13(15(11)9-12)7-5-10-2-1-3-14(17(10)18)19-20(16)22-19/h1-9,19-21H/t19-,20+/m0/s1
AuxInfo	1/0/N:1,2,6,5,3,7,4,8,9,10,11,18,12,16,13,17,14,15,19,20,22,21/rA:34cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;d3;;s1;d5;;;s2s3;s5d8;s4;s9s11d12;d10;s12s14;d6s14;s8d15;s7d9;s16;s17s19;s19s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s22;/rC:;-.5,-.866,0;-.5,-2.5981,0;0,-3.4641,0;3,-5.1962,0;1,0,0;2.5,-6.0622,0;3,-3.4641,0;1,-5.1962,0;0,-1.7321,0;2.5,-4.3301,0;1,-3.4641,0;1.5,-4.3301,0;1,-1.7321,0;1.5,-2.5981,0;1.5,-.866,0;2.5,-2.5981,0;1.5,-6.0622,0;2.5,-.866,0;3,-1.7321,0;3.5,-.866,0;1,-6.9282,0;-.25,.433,0;-1,-.866,0;-1,-2.5981,0;-.25,-3.8971,0;3.5,-5.1962,0;1.25,.433,0;2.75,-6.4952,0;3.5,-3.4641,0;.5,-5.1962,0;2.5,-.366,0;3.433,-1.9821,0;1.25,-7.3612,0;
Duplicates	ChEBI34513_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34513_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34513_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34513_s0.sdf