CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37915 (12192)

Formula C₂₀H₁₂O₃

MW 300.31

InChIKey FWQHNLCNFPYBCA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.2546

PSA 35.53

MR 84.6975

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.12428

PM7_Total_Energy_ev -3503.10253

PM7_Electronic_Energy_ev -26182.48277

PM7_Dipole_Debye 4.45034

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 294.62

PM7_COSMO_Volue_cubic_ang 338.6

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 8.373

PM7_Global_Hardness_ev 4.1865

PM7_Global_Softness_ev 0.23886301206258212

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -1.046625

PM7_Electrophilicity_ev 2.9673044607667505

OPENEYE_Name spiro[isobenzofuran-3,9'-xanthene]-1-one

SMILES c1ccc2c(c1)C(=O)OC23c4ccccc4Oc5c3cccc5

Canonical_SMILES O=C1OC2(c3c1cccc3)c1ccccc1Oc1c2cccc1

InChI 1/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H

InChI_3D 1S/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/rA:35nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10;d11s15;d12s16;s13;s14s15s16;d19;s17s18;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;-.5,-.866,0;-.9761,-2.4241,0;4.1065,-3.5044,0;-1.184,-3.4022,0;3.8986,-4.4826,0;1,0,0;0,-1.7321,0;-.0251,-2.1151,0;3.3633,-2.8353,0;-.4409,-4.0714,0;2.9475,-4.7916,0;1.5,-.866,0;1,-1.7321,0;.7181,-2.7842,0;2.4123,-3.1443,0;.5102,-3.7624,0;2.2044,-4.1225,0;2.4781,-1.0739,0;1.6691,-2.4752,0;3.2213,-.4048,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-.25,.433,0;-1,-.866,0;-1.3477,-2.0895,0;4.582,-3.3499,0;-1.6596,-3.5568,0;4.2701,-4.8172,0;1.25,.433,0;-.25,-2.1651,0;.0789,-1.626,0;3.4673,-2.3462,0;-.5449,-4.5604,0;2.8435,-5.2807,0;

Duplicates ChEBI37915

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37915.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37915.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37915.sdf

Formula	C₂₀H₁₂O₃
MW	300.31
InChIKey	FWQHNLCNFPYBCA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.2546
PSA	35.53
MR	84.6975
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.12428
PM7_Total_Energy_ev	-3503.10253
PM7_Electronic_Energy_ev	-26182.48277
PM7_Dipole_Debye	4.45034
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	294.62
PM7_COSMO_Volue_cubic_ang	338.6
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	8.373
PM7_Global_Hardness_ev	4.1865
PM7_Global_Softness_ev	0.23886301206258212
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-1.046625
PM7_Electrophilicity_ev	2.9673044607667505
OPENEYE_Name	spiro[isobenzofuran-3,9'-xanthene]-1-one
SMILES	c1ccc2c(c1)C(=O)OC23c4ccccc4Oc5c3cccc5
Canonical_SMILES	O=C1OC2(c3c1cccc3)c1ccccc1Oc1c2cccc1
InChI	1/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H
InChI_3D	1S/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/rA:35nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10;d11s15;d12s16;s13;s14s15s16;d19;s17s18;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;-.5,-.866,0;-.9761,-2.4241,0;4.1065,-3.5044,0;-1.184,-3.4022,0;3.8986,-4.4826,0;1,0,0;0,-1.7321,0;-.0251,-2.1151,0;3.3633,-2.8353,0;-.4409,-4.0714,0;2.9475,-4.7916,0;1.5,-.866,0;1,-1.7321,0;.7181,-2.7842,0;2.4123,-3.1443,0;.5102,-3.7624,0;2.2044,-4.1225,0;2.4781,-1.0739,0;1.6691,-2.4752,0;3.2213,-.4048,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-.25,.433,0;-1,-.866,0;-1.3477,-2.0895,0;4.582,-3.3499,0;-1.6596,-3.5568,0;4.2701,-4.8172,0;1.25,.433,0;-.25,-2.1651,0;.0789,-1.626,0;3.4673,-2.3462,0;-.5449,-4.5604,0;2.8435,-5.2807,0;
Duplicates	ChEBI37915
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37915.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37915.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37915.sdf