CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13347_t0 (11086)

Formula C₂₃H₁₆O₃

MW 340.38

InChIKey JYGLAHSAISAEAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

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 4.02

logP 4.083

PSA 51.21

MR 98.698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.12539

PM7_Total_Energy_ev -3925.39048

PM7_Electronic_Energy_ev -30659.8214

PM7_Dipole_Debye 3.00847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev -1.428

PM7_COSMO_Area_square_ang 348.32

PM7_COSMO_Volue_cubic_ang 410.8

PM7_Electron_Affinity_ev 1.428

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -5.4595

PM7_Electronigativity_ev 5.4595

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 3.6966563623961304

OPENEYE_Name 2-(2,2-diphenylacetyl)indane-1,3-dione

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)C3C(=O)c4ccccc4C3=O

Canonical_SMILES O=C(C1C(=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/h1-14,19-20H

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/h1-14,19-20H

AuxInfo 1/0/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)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(21,22)(24,25)/rA:42nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;s15;s16;;s19s20s21;s17s18s21;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;/rC:9.1137,-.8032,0;6.699,3.935,0;;0,-1.0058,0;8.9086,.1756,0;8.3726,-1.4746,0;5.7203,3.7298,0;7.3704,3.1938,0;.868,.5079,0;.868,-1.5037,0;7.9526,.4861,0;7.4165,-1.164,0;5.4097,2.7738,0;7.0598,2.2378,0;1.736,0,0;1.736,-1.0071,0;7.2017,-.1821,0;6.0779,2.0229,0;2.6938,.311,0;2.6938,-1.3184,0;4.5862,.6675,0;3.2858,-.5036,0;5.5373,.3585,0;3.0029,1.262,0;3.0028,-2.2695,0;4.3782,1.6456,0;9.5893,-.9577,0;6.8535,4.4105,0;-.4337,.2487,0;-.4327,-1.2564,0;9.2806,.5096,0;8.4773,-1.9635,0;5.3862,4.1019,0;7.8593,3.2985,0;.868,1.0079,0;.8677,-2.0037,0;7.85,.9755,0;7.046,-1.4997,0;4.9203,2.6713,0;7.3955,1.8672,0;3.6574,-.8382,0;5.3828,-.117,0;

Duplicates DB13347_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13347_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13347_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13347_t0.sdf

Formula	C₂₃H₁₆O₃
MW	340.38
InChIKey	JYGLAHSAISAEAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
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	4.02
logP	4.083
PSA	51.21
MR	98.698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.12539
PM7_Total_Energy_ev	-3925.39048
PM7_Electronic_Energy_ev	-30659.8214
PM7_Dipole_Debye	3.00847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	-1.428
PM7_COSMO_Area_square_ang	348.32
PM7_COSMO_Volue_cubic_ang	410.8
PM7_Electron_Affinity_ev	1.428
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-5.4595
PM7_Electronigativity_ev	5.4595
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	3.6966563623961304
OPENEYE_Name	2-(2,2-diphenylacetyl)indane-1,3-dione
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)C3C(=O)c4ccccc4C3=O
Canonical_SMILES	O=C(C1C(=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/h1-14,19-20H
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/h1-14,19-20H
AuxInfo	1/0/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)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(21,22)(24,25)/rA:42nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;s15;s16;;s19s20s21;s17s18s21;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;/rC:9.1137,-.8032,0;6.699,3.935,0;;0,-1.0058,0;8.9086,.1756,0;8.3726,-1.4746,0;5.7203,3.7298,0;7.3704,3.1938,0;.868,.5079,0;.868,-1.5037,0;7.9526,.4861,0;7.4165,-1.164,0;5.4097,2.7738,0;7.0598,2.2378,0;1.736,0,0;1.736,-1.0071,0;7.2017,-.1821,0;6.0779,2.0229,0;2.6938,.311,0;2.6938,-1.3184,0;4.5862,.6675,0;3.2858,-.5036,0;5.5373,.3585,0;3.0029,1.262,0;3.0028,-2.2695,0;4.3782,1.6456,0;9.5893,-.9577,0;6.8535,4.4105,0;-.4337,.2487,0;-.4327,-1.2564,0;9.2806,.5096,0;8.4773,-1.9635,0;5.3862,4.1019,0;7.8593,3.2985,0;.868,1.0079,0;.8677,-2.0037,0;7.85,.9755,0;7.046,-1.4997,0;4.9203,2.6713,0;7.3955,1.8672,0;3.6574,-.8382,0;5.3828,-.117,0;
Duplicates	DB13347_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13347_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13347_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13347_t0.sdf