CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3369 (1208)

Formula C₁₂H₈O

MW 168.19

InChIKey RAZOKRUZEQERLH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 3.54

logP 1.896

PSA 17.07

MR 52.1885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.27015

PM7_Total_Energy_ev -1874.0716

PM7_Electronic_Energy_ev -9293.9021

PM7_Dipole_Debye 4.3049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.07

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 224.02

PM7_COSMO_Volue_cubic_ang 217.16

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 10.07

PM7_Energy_Gap_ev 9.171

PM7_Global_Hardness_ev 4.5855

PM7_Global_Softness_ev 0.2180787264202377

PM7_Chemical_Potential_ev -5.4845

PM7_Electronigativity_ev 5.4845

PM7_Back_Donation_Energy_ev -1.146375

PM7_Electrophilicity_ev 3.279875722385781

OPENEYE_Name 1-phenylhexa-2,4-diyn-1-one

SMILES C(#CC(=O)c1ccccc1)C#CC

Canonical_SMILES CC#CC#CC(=O)c1ccccc1

InChI 1/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3

InChI_3D 1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3

AuxInfo 1/0/N:12,4,2,5,1,6,7,8,9,3,10,11,13/E:(6,7)(8,9)/rA:21nCCCCCCCCCCCCOHHHHHHHH/rB:s1;t1;t2;;d5;s5;s6;d7;d8s9;s3s10;s4;d11;s5;s6;s7;s8;s9;s12;s12;s12;/rC:1.7321,4.0104,0;2.5981,4.5104,0;.866,3.5104,0;3.4641,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;4.3301,5.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0801,5.9434,0;4.5801,5.0774,0;4.7631,5.7604,0;

Duplicates ChEBI3369

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3369.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3369.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3369.sdf

Formula	C₁₂H₈O
MW	168.19
InChIKey	RAZOKRUZEQERLH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	3.54
logP	1.896
PSA	17.07
MR	52.1885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.27015
PM7_Total_Energy_ev	-1874.0716
PM7_Electronic_Energy_ev	-9293.9021
PM7_Dipole_Debye	4.3049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.07
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	224.02
PM7_COSMO_Volue_cubic_ang	217.16
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	10.07
PM7_Energy_Gap_ev	9.171
PM7_Global_Hardness_ev	4.5855
PM7_Global_Softness_ev	0.2180787264202377
PM7_Chemical_Potential_ev	-5.4845
PM7_Electronigativity_ev	5.4845
PM7_Back_Donation_Energy_ev	-1.146375
PM7_Electrophilicity_ev	3.279875722385781
OPENEYE_Name	1-phenylhexa-2,4-diyn-1-one
SMILES	C(#CC(=O)c1ccccc1)C#CC
Canonical_SMILES	CC#CC#CC(=O)c1ccccc1
InChI	1/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3
InChI_3D	1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3
AuxInfo	1/0/N:12,4,2,5,1,6,7,8,9,3,10,11,13/E:(6,7)(8,9)/rA:21nCCCCCCCCCCCCOHHHHHHHH/rB:s1;t1;t2;;d5;s5;s6;d7;d8s9;s3s10;s4;d11;s5;s6;s7;s8;s9;s12;s12;s12;/rC:1.7321,4.0104,0;2.5981,4.5104,0;.866,3.5104,0;3.4641,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;4.3301,5.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0801,5.9434,0;4.5801,5.0774,0;4.7631,5.7604,0;
Duplicates	ChEBI3369
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3369.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3369.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3369.sdf