CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188913 (103193)

Formula C₂₉H₂₀O

MW 384.48

InChIKey PLGPSDNOLCVGSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.4

logP 6.7911

PSA 17.07

MR 124.403

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.22063

PM7_Total_Energy_ev -4124.75955

PM7_Electronic_Energy_ev -36626.0256

PM7_Dipole_Debye 3.31181

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -1.55

PM7_COSMO_Area_square_ang 391.9

PM7_COSMO_Volue_cubic_ang 481.07

PM7_Electron_Affinity_ev 1.55

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -5.2655

PM7_Electronigativity_ev 5.2655

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 3.73105776476921

OPENEYE_Name 2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one

SMILES c1ccc(cc1)C2=C(C(=O)C(=C2c3ccccc3)c4ccccc4)c5ccccc5

Canonical_SMILES O=C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1

InChI 1/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H

InChI_3D 1S/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;s21;s22s25;s23d25;s24d26;s27s28;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;4.3872,3.1855,0;-3.6741,3.4183,0;2.2628,7.7435,0;-.8675,.4975,0;.8675,.4975,0;3.6458,2.5144,0;4.1823,4.1643,0;-3.4688,4.3971,0;-2.933,2.7469,0;2.6747,6.8322,0;1.2683,7.8482,0;-.8675,1.5027,0;.8675,1.5027,0;2.6899,2.8252,0;3.2263,4.4751,0;-2.5127,4.7075,0;-1.9769,3.0573,0;2.086,6.0174,0;.6796,7.0334,0;0,2.0104,0;2.4753,3.8071,0;-1.7619,4.0392,0;1.0855,6.1139,0;0,3.7604,0;.811,4.3482,0;-.8108,4.3481,0;.4999,5.3033,0;-.5004,5.2987,0;-1.0894,6.1068,0;0,-.5,0;4.8626,3.0309,0;-4.1496,3.2639,0;2.5556,8.1487,0;-1.3001,.2469,0;1.3001,.2469,0;3.7504,2.0254,0;4.5544,4.4983,0;-3.8408,4.7312,0;-3.0377,2.258,0;3.1721,6.7819,0;1.0644,8.3047,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3192,2.4896,0;3.1239,4.9645,0;-2.4101,5.1969,0;-1.6064,2.7216,0;2.2919,5.5617,0;.1824,7.0858,0;

Duplicates ChEBI188913

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188913.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188913.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188913.sdf

Formula	C₂₉H₂₀O
MW	384.48
InChIKey	PLGPSDNOLCVGSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.4
logP	6.7911
PSA	17.07
MR	124.403
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.22063
PM7_Total_Energy_ev	-4124.75955
PM7_Electronic_Energy_ev	-36626.0256
PM7_Dipole_Debye	3.31181
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-1.55
PM7_COSMO_Area_square_ang	391.9
PM7_COSMO_Volue_cubic_ang	481.07
PM7_Electron_Affinity_ev	1.55
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-5.2655
PM7_Electronigativity_ev	5.2655
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	3.73105776476921
OPENEYE_Name	2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
SMILES	c1ccc(cc1)C2=C(C(=O)C(=C2c3ccccc3)c4ccccc4)c5ccccc5
Canonical_SMILES	O=C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChI	1/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H
InChI_3D	1S/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;s21;s22s25;s23d25;s24d26;s27s28;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;4.3872,3.1855,0;-3.6741,3.4183,0;2.2628,7.7435,0;-.8675,.4975,0;.8675,.4975,0;3.6458,2.5144,0;4.1823,4.1643,0;-3.4688,4.3971,0;-2.933,2.7469,0;2.6747,6.8322,0;1.2683,7.8482,0;-.8675,1.5027,0;.8675,1.5027,0;2.6899,2.8252,0;3.2263,4.4751,0;-2.5127,4.7075,0;-1.9769,3.0573,0;2.086,6.0174,0;.6796,7.0334,0;0,2.0104,0;2.4753,3.8071,0;-1.7619,4.0392,0;1.0855,6.1139,0;0,3.7604,0;.811,4.3482,0;-.8108,4.3481,0;.4999,5.3033,0;-.5004,5.2987,0;-1.0894,6.1068,0;0,-.5,0;4.8626,3.0309,0;-4.1496,3.2639,0;2.5556,8.1487,0;-1.3001,.2469,0;1.3001,.2469,0;3.7504,2.0254,0;4.5544,4.4983,0;-3.8408,4.7312,0;-3.0377,2.258,0;3.1721,6.7819,0;1.0644,8.3047,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3192,2.4896,0;3.1239,4.9645,0;-2.4101,5.1969,0;-1.6064,2.7216,0;2.2919,5.5617,0;.1824,7.0858,0;
Duplicates	ChEBI188913
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188913.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188913.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188913.sdf