CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13347_t1 (11087)

Formula C₂₃H₁₅O₃

MW 339.37

InChIKey MFNHXHPEFJPDKK-BNMHVIDQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 4.5532

PSA 54.37

MR 100.166

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.94069

PM7_Total_Energy_ev -3914.05037

PM7_Electronic_Energy_ev -30172.08065

PM7_Dipole_Debye 5.33528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.106

PM7_LUMO_Energy_ev 2.478

PM7_COSMO_Area_square_ang 348.9

PM7_COSMO_Volue_cubic_ang 403.79

PM7_Electron_Affinity_ev -2.478

PM7_Ionization_Energy_ev 5.106

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -1.314

PM7_Electronigativity_ev 1.314

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 0.2276629746835443

OPENEYE_Name 2-(2,2-diphenylacetyl)-3-oxo-inden-1-olate

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)C3=C(c4ccccc4C3=O)[O-]

Canonical_SMILES O=C(C1=C(O)c2c(C1=O)cccc2)C(c1ccccc1)c1ccccc1

InChI 1/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,24H/p-1/fC23H15O3/h24h/q-1

InChI_3D 1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,24H

AuxInfo 1/1/N:1,2,5,6,7,8,3,4,11,12,13,14,9,10,17,18,15,16,23,22,19,20,21,24,25,26/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;s15;s16;;d19s20s21;s17s18s21;s19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;/rC:6.6658,3.6192,0;8.0425,-1.5175,0;;0,-1.0058,0;7.1683,2.7547,0;5.6657,3.6221,0;7.1779,-2.0201,0;8.0453,-.5175,0;.868,.5079,0;.868,-1.5037,0;6.6658,1.8841,0;5.1632,2.7515,0;6.3073,-1.5175,0;7.1747,-.0149,0;1.736,0,0;1.736,-1.0071,0;5.6607,1.8781,0;6.3013,-.5124,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;3.2858,-.5036,0;4.7857,.3625,0;3.0029,1.262,0;3.0028,-2.2695,0;4.7859,-1.3695,0;6.9157,4.0523,0;8.4755,-1.7675,0;-.4337,.2487,0;-.4327,-1.2564,0;7.6683,2.7554,0;5.4163,4.0554,0;7.1786,-2.5201,0;8.4787,-.2681,0;.868,1.0079,0;.8677,-2.0037,0;6.9171,1.4518,0;4.6632,2.753,0;5.8751,-1.7688,0;7.1762,.4851,0;4.3527,.6125,0;

Duplicates DB13347_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13347_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13347_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13347_t1.sdf

Formula	C₂₃H₁₅O₃
MW	339.37
InChIKey	MFNHXHPEFJPDKK-BNMHVIDQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	4.5532
PSA	54.37
MR	100.166
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.94069
PM7_Total_Energy_ev	-3914.05037
PM7_Electronic_Energy_ev	-30172.08065
PM7_Dipole_Debye	5.33528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.106
PM7_LUMO_Energy_ev	2.478
PM7_COSMO_Area_square_ang	348.9
PM7_COSMO_Volue_cubic_ang	403.79
PM7_Electron_Affinity_ev	-2.478
PM7_Ionization_Energy_ev	5.106
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-1.314
PM7_Electronigativity_ev	1.314
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	0.2276629746835443
OPENEYE_Name	2-(2,2-diphenylacetyl)-3-oxo-inden-1-olate
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)C3=C(c4ccccc4C3=O)[O-]
Canonical_SMILES	O=C(C1=C(O)c2c(C1=O)cccc2)C(c1ccccc1)c1ccccc1
InChI	1/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,24H/p-1/fC23H15O3/h24h/q-1
InChI_3D	1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,24H
AuxInfo	1/1/N:1,2,5,6,7,8,3,4,11,12,13,14,9,10,17,18,15,16,23,22,19,20,21,24,25,26/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;s15;s16;;d19s20s21;s17s18s21;s19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;/rC:6.6658,3.6192,0;8.0425,-1.5175,0;;0,-1.0058,0;7.1683,2.7547,0;5.6657,3.6221,0;7.1779,-2.0201,0;8.0453,-.5175,0;.868,.5079,0;.868,-1.5037,0;6.6658,1.8841,0;5.1632,2.7515,0;6.3073,-1.5175,0;7.1747,-.0149,0;1.736,0,0;1.736,-1.0071,0;5.6607,1.8781,0;6.3013,-.5124,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;3.2858,-.5036,0;4.7857,.3625,0;3.0029,1.262,0;3.0028,-2.2695,0;4.7859,-1.3695,0;6.9157,4.0523,0;8.4755,-1.7675,0;-.4337,.2487,0;-.4327,-1.2564,0;7.6683,2.7554,0;5.4163,4.0554,0;7.1786,-2.5201,0;8.4787,-.2681,0;.868,1.0079,0;.8677,-2.0037,0;6.9171,1.4518,0;4.6632,2.753,0;5.8751,-1.7688,0;7.1762,.4851,0;4.3527,.6125,0;
Duplicates	DB13347_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13347_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13347_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13347_t1.sdf