CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34231 (10785)

Formula C₂₁H₁₄O

MW 282.34

InChIKey POVRXYLNLVVNGW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

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 5.28

logP 4.842

PSA 17.07

MR 89.5725

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.76277

PM7_Total_Energy_ev -3061.87432

PM7_Electronic_Energy_ev -22616.26022

PM7_Dipole_Debye 3.41364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.427

PM7_COSMO_Area_square_ang 300.7

PM7_COSMO_Volue_cubic_ang 345.15

PM7_Electron_Affinity_ev 1.427

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -5.243

PM7_Electronigativity_ev 5.243

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 3.601814596436059

OPENEYE_Name 2,3-diphenylinden-1-one

SMILES c1ccc(cc1)C2=C(C(=O)c3c2cccc3)c4ccccc4

Canonical_SMILES O=C1c2ccccc2C(=C1c1ccccc1)c1ccccc1

InChI 1/C21H14O/c22-21-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)20(21)16-11-5-2-6-12-16/h1-14H

InChI_3D 1S/C21H14O/c22-21-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)20(21)16-11-5-2-6-12-16/h1-14H

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/E:(3,4)(5,6)(9,10)(11,12)/rA:36nCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;s15s17;s16d19;s18s20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:3.856,3.8873,0;6.2962,-.5034,0;4.5272,3.1461,0;2.8772,3.6823,0;5.7988,-1.371,0;5.7986,.364,0;;0,-1.0058,0;4.2166,2.1901,0;2.5665,2.7263,0;4.7936,-1.371,0;4.7934,.364,0;.868,.5079,0;.868,-1.5037,0;3.2346,1.9753,0;4.2858,-.5035,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;3.0028,-2.2695,0;4.0105,4.3628,0;6.7962,-.5034,0;5.0162,3.2507,0;2.5432,4.0543,0;6.0494,-1.8036,0;6.0493,.7967,0;-.4337,.2487,0;-.4327,-1.2564,0;4.5522,1.8195,0;2.0771,2.6238,0;4.5449,-1.8048,0;4.5447,.7977,0;.868,1.0079,0;.8677,-2.0037,0;

Duplicates ChEBI34231

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34231.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34231.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34231.sdf

Formula	C₂₁H₁₄O
MW	282.34
InChIKey	POVRXYLNLVVNGW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
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	5.28
logP	4.842
PSA	17.07
MR	89.5725
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.76277
PM7_Total_Energy_ev	-3061.87432
PM7_Electronic_Energy_ev	-22616.26022
PM7_Dipole_Debye	3.41364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.427
PM7_COSMO_Area_square_ang	300.7
PM7_COSMO_Volue_cubic_ang	345.15
PM7_Electron_Affinity_ev	1.427
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-5.243
PM7_Electronigativity_ev	5.243
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	3.601814596436059
OPENEYE_Name	2,3-diphenylinden-1-one
SMILES	c1ccc(cc1)C2=C(C(=O)c3c2cccc3)c4ccccc4
Canonical_SMILES	O=C1c2ccccc2C(=C1c1ccccc1)c1ccccc1
InChI	1/C21H14O/c22-21-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)20(21)16-11-5-2-6-12-16/h1-14H
InChI_3D	1S/C21H14O/c22-21-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)20(21)16-11-5-2-6-12-16/h1-14H
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/E:(3,4)(5,6)(9,10)(11,12)/rA:36nCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;s15s17;s16d19;s18s20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:3.856,3.8873,0;6.2962,-.5034,0;4.5272,3.1461,0;2.8772,3.6823,0;5.7988,-1.371,0;5.7986,.364,0;;0,-1.0058,0;4.2166,2.1901,0;2.5665,2.7263,0;4.7936,-1.371,0;4.7934,.364,0;.868,.5079,0;.868,-1.5037,0;3.2346,1.9753,0;4.2858,-.5035,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;3.0028,-2.2695,0;4.0105,4.3628,0;6.7962,-.5034,0;5.0162,3.2507,0;2.5432,4.0543,0;6.0494,-1.8036,0;6.0493,.7967,0;-.4337,.2487,0;-.4327,-1.2564,0;4.5522,1.8195,0;2.0771,2.6238,0;4.5449,-1.8048,0;4.5447,.7977,0;.868,1.0079,0;.8677,-2.0037,0;
Duplicates	ChEBI34231
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34231.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34231.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34231.sdf