CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3420 (1244)

Formula C₁₃H₁₀O

MW 182.22

InChIKey ICRHFCVRNWSKQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 2.8738

PSA 13.14

MR 55.937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.68285

PM7_Total_Energy_ev -2024.39979

PM7_Electronic_Energy_ev -10902.05048

PM7_Dipole_Debye 0.93162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev 0.059

PM7_COSMO_Area_square_ang 234.5

PM7_COSMO_Volue_cubic_ang 233.6

PM7_Electron_Affinity_ev -0.059

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 9.022

PM7_Global_Hardness_ev 4.511

PM7_Global_Softness_ev 0.22168033695411218

PM7_Chemical_Potential_ev -4.452

PM7_Electronigativity_ev 4.452

PM7_Back_Donation_Energy_ev -1.12775

PM7_Electrophilicity_ev 2.196885834626469

OPENEYE_Name 2-(3-phenylprop-1-ynyl)furan

SMILES C(#CCc1ccccc1)c2ccco2

Canonical_SMILES c1ccc(cc1)CC#Cc1ccco1

InChI 1/C13H10O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,5-7,10-11H,8H2

InChI_3D 1S/C13H10O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,5-7,10-11H,8H2

AuxInfo 1/0/N:3,4,5,2,6,8,9,13,1,7,10,12,11,14/E:(2,3)(6,7)/rA:24nCCCCCCCCCCCCCOHHHHHHHHHH/rB:t1;;d3;s3;;s6;s4;d5;d6;s1d7;d8s9;s2s12;s10s11;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;/rC:2.2648,1.2595,0;3.2163,1.5672,0;7.0321,2.8011,0;6.8257,1.8226,0;6.2918,3.4734,0;;1.0015,0,0;5.8692,1.5133,0;5.3354,3.1642,0;-.3065,.9518,0;1.3133,.9518,0;5.1193,2.1825,0;4.1678,1.8749,0;.5008,1.5426,0;7.5079,2.9549,0;7.1973,1.4881,0;6.3972,3.9622,0;-.2944,-.4041,0;1.2949,-.4049,0;5.766,1.0241,0;4.9653,3.5003,0;-.7821,1.1061,0;4.0139,2.3506,0;4.3216,1.3991,0;

Duplicates ChEBI3420

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3420.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3420.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3420.sdf

Formula	C₁₃H₁₀O
MW	182.22
InChIKey	ICRHFCVRNWSKQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	2.8738
PSA	13.14
MR	55.937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.68285
PM7_Total_Energy_ev	-2024.39979
PM7_Electronic_Energy_ev	-10902.05048
PM7_Dipole_Debye	0.93162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	0.059
PM7_COSMO_Area_square_ang	234.5
PM7_COSMO_Volue_cubic_ang	233.6
PM7_Electron_Affinity_ev	-0.059
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	9.022
PM7_Global_Hardness_ev	4.511
PM7_Global_Softness_ev	0.22168033695411218
PM7_Chemical_Potential_ev	-4.452
PM7_Electronigativity_ev	4.452
PM7_Back_Donation_Energy_ev	-1.12775
PM7_Electrophilicity_ev	2.196885834626469
OPENEYE_Name	2-(3-phenylprop-1-ynyl)furan
SMILES	C(#CCc1ccccc1)c2ccco2
Canonical_SMILES	c1ccc(cc1)CC#Cc1ccco1
InChI	1/C13H10O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,5-7,10-11H,8H2
InChI_3D	1S/C13H10O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,5-7,10-11H,8H2
AuxInfo	1/0/N:3,4,5,2,6,8,9,13,1,7,10,12,11,14/E:(2,3)(6,7)/rA:24nCCCCCCCCCCCCCOHHHHHHHHHH/rB:t1;;d3;s3;;s6;s4;d5;d6;s1d7;d8s9;s2s12;s10s11;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;/rC:2.2648,1.2595,0;3.2163,1.5672,0;7.0321,2.8011,0;6.8257,1.8226,0;6.2918,3.4734,0;;1.0015,0,0;5.8692,1.5133,0;5.3354,3.1642,0;-.3065,.9518,0;1.3133,.9518,0;5.1193,2.1825,0;4.1678,1.8749,0;.5008,1.5426,0;7.5079,2.9549,0;7.1973,1.4881,0;6.3972,3.9622,0;-.2944,-.4041,0;1.2949,-.4049,0;5.766,1.0241,0;4.9653,3.5003,0;-.7821,1.1061,0;4.0139,2.3506,0;4.3216,1.3991,0;
Duplicates	ChEBI3420
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3420.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3420.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3420.sdf