CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197569 (2540446)

Formula C₁₃H₁₀O₂

MW 198.22

InChIKey JPWHLNBWBPJJJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 1.8481

PSA 33.37

MR 59.4598

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.71505

PM7_Total_Energy_ev -2317.67054

PM7_Electronic_Energy_ev -11397.97091

PM7_Dipole_Debye 2.02926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 265.53

PM7_COSMO_Volue_cubic_ang 253.93

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 3.0370448204598297

OPENEYE_Name (2~{E},8~{E})-9-(2-furyl)nona-2,8-dien-4,6-diyn-1-ol

SMILES C(#CC=Cc1ccco1)C#CC=CCO

Canonical_SMILES OC/C=C/C#CC#C/C=C/c1ccco1

InChI 1/C13H10O2/c14-11-7-5-3-1-2-4-6-9-13-10-8-12-15-13/h5-10,12,14H,11H2

InChI_3D 1S/C13H10O2/c14-11-7-5-3-1-2-4-6-9-13-10-8-12-15-13/h5-10,12,14H,11H2/b7-5+,9-6+

AuxInfo 1/0/N:2,1,4,3,10,9,12,5,11,6,13,7,8,15,14/rA:25nCCCCCCCCCCCCCOOHHHHHHHHHH/rB:s1;t1;t2;;s5;d5;d6;s3;s4;s8w9;w10;s12;s7s8;s13;s5;s6;s7;s9;s10;s11;s12;s13;s13;s15;/rC:4.377,2.8527,0;5.3285,3.1604,0;3.4256,2.545,0;6.28,3.4681,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.4741,2.2373,0;7.2315,3.7758,0;2.2648,1.2595,0;7.4408,4.7536,0;8.3923,5.0613,0;.5008,1.5426,0;9.3438,5.369,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.103,2.5724,0;7.6026,3.4407,0;2.6359,.9244,0;7.0697,5.0887,0;8.2384,5.537,0;8.5461,4.5856,0;9.4484,5.8579,0;

Duplicates CHEMBL5197569

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197569.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197569.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197569.sdf

Formula	C₁₃H₁₀O₂
MW	198.22
InChIKey	JPWHLNBWBPJJJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	1.8481
PSA	33.37
MR	59.4598
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.71505
PM7_Total_Energy_ev	-2317.67054
PM7_Electronic_Energy_ev	-11397.97091
PM7_Dipole_Debye	2.02926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	265.53
PM7_COSMO_Volue_cubic_ang	253.93
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	3.0370448204598297
OPENEYE_Name	(2~{E},8~{E})-9-(2-furyl)nona-2,8-dien-4,6-diyn-1-ol
SMILES	C(#CC=Cc1ccco1)C#CC=CCO
Canonical_SMILES	OC/C=C/C#CC#C/C=C/c1ccco1
InChI	1/C13H10O2/c14-11-7-5-3-1-2-4-6-9-13-10-8-12-15-13/h5-10,12,14H,11H2
InChI_3D	1S/C13H10O2/c14-11-7-5-3-1-2-4-6-9-13-10-8-12-15-13/h5-10,12,14H,11H2/b7-5+,9-6+
AuxInfo	1/0/N:2,1,4,3,10,9,12,5,11,6,13,7,8,15,14/rA:25nCCCCCCCCCCCCCOOHHHHHHHHHH/rB:s1;t1;t2;;s5;d5;d6;s3;s4;s8w9;w10;s12;s7s8;s13;s5;s6;s7;s9;s10;s11;s12;s13;s13;s15;/rC:4.377,2.8527,0;5.3285,3.1604,0;3.4256,2.545,0;6.28,3.4681,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.4741,2.2373,0;7.2315,3.7758,0;2.2648,1.2595,0;7.4408,4.7536,0;8.3923,5.0613,0;.5008,1.5426,0;9.3438,5.369,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.103,2.5724,0;7.6026,3.4407,0;2.6359,.9244,0;7.0697,5.0887,0;8.2384,5.537,0;8.5461,4.5856,0;9.4484,5.8579,0;
Duplicates	CHEMBL5197569
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197569.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197569.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197569.sdf