CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34915 (11348)

Formula C₂₀H₁₆O₄

MW 320.34

InChIKey FFFPYJTVNSSLBQ-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.9762

PSA 77.76

MR 91.3873

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.15706

PM7_Total_Energy_ev -3853.30518

PM7_Electronic_Energy_ev -28621.83306

PM7_Dipole_Debye 3.62135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 322.92

PM7_COSMO_Volue_cubic_ang 383.07

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 2.769143919716647

OPENEYE_Name 2-[bis(4-hydroxyphenyl)methyl]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)C(c2ccc(cc2)O)c3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)C(c1ccccc1C(=O)O)c1ccc(cc1)O

InChI 1/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)/f/h23H

InChI_3D 1S/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)

AuxInfo 1/1/N:2,1,4,3,5,6,7,8,9,10,11,12,14,15,17,18,16,13,20,19,22,23,21,24/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(21,22)(23,24)/F:2,1,4,3,5,6,7,8,9,10,11,12,14,15,17,18,16,13,20,19,22,23,24,21/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(21,22)/rA:40nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;s5d6;s7d8;d4s13;s9d10;s11d12;s13;s14s15s16;d19;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.2475,2.8929,0;-2.2475,4.6279,0;-.8675,6.0079,0;.8675,6.0079,0;-3.2527,2.8929,0;-3.2527,4.6279,0;-.8675,7.0131,0;.8675,7.0131,0;.8675,1.5027,0;-1.75,3.7604,0;0,5.5104,0;0,2.0104,0;-3.7604,3.7604,0;0,7.5208,0;1.735,2.0001,0;0,3.7604,0;2.5995,1.4976,0;-4.7604,3.7604,0;0,8.5208,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9969,2.4603,0;-1.9969,5.0605,0;-1.3002,5.7573,0;1.3001,5.7573,0;-3.5014,2.4592,0;-3.5014,5.0616,0;-1.3012,7.2618,0;1.3012,7.2618,0;.5,3.7604,0;-5.0104,3.3274,0;-.433,8.7708,0;2.1717,3.2489,0;

Duplicates ChEBI34915

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34915.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34915.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34915.sdf

Formula	C₂₀H₁₆O₄
MW	320.34
InChIKey	FFFPYJTVNSSLBQ-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.9762
PSA	77.76
MR	91.3873
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.15706
PM7_Total_Energy_ev	-3853.30518
PM7_Electronic_Energy_ev	-28621.83306
PM7_Dipole_Debye	3.62135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	322.92
PM7_COSMO_Volue_cubic_ang	383.07
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	2.769143919716647
OPENEYE_Name	2-[bis(4-hydroxyphenyl)methyl]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)C(c2ccc(cc2)O)c3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)C(c1ccccc1C(=O)O)c1ccc(cc1)O
InChI	1/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)/f/h23H
InChI_3D	1S/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)
AuxInfo	1/1/N:2,1,4,3,5,6,7,8,9,10,11,12,14,15,17,18,16,13,20,19,22,23,21,24/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(21,22)(23,24)/F:2,1,4,3,5,6,7,8,9,10,11,12,14,15,17,18,16,13,20,19,22,23,24,21/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(21,22)/rA:40nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;s5d6;s7d8;d4s13;s9d10;s11d12;s13;s14s15s16;d19;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.2475,2.8929,0;-2.2475,4.6279,0;-.8675,6.0079,0;.8675,6.0079,0;-3.2527,2.8929,0;-3.2527,4.6279,0;-.8675,7.0131,0;.8675,7.0131,0;.8675,1.5027,0;-1.75,3.7604,0;0,5.5104,0;0,2.0104,0;-3.7604,3.7604,0;0,7.5208,0;1.735,2.0001,0;0,3.7604,0;2.5995,1.4976,0;-4.7604,3.7604,0;0,8.5208,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9969,2.4603,0;-1.9969,5.0605,0;-1.3002,5.7573,0;1.3001,5.7573,0;-3.5014,2.4592,0;-3.5014,5.0616,0;-1.3012,7.2618,0;1.3012,7.2618,0;.5,3.7604,0;-5.0104,3.3274,0;-.433,8.7708,0;2.1717,3.2489,0;
Duplicates	ChEBI34915
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34915.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34915.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34915.sdf