CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178481 (94618)

Formula C₉H₈O₂

MW 148.16

InChIKey YHGNXEIQSHICNK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.4634

PSA 26.28

MR 40.427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.21063

PM7_Total_Energy_ev -1802.08002

PM7_Electronic_Energy_ev -8812.05239

PM7_Dipole_Debye 0.41733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev 0.352

PM7_COSMO_Area_square_ang 182.43

PM7_COSMO_Volue_cubic_ang 182.12

PM7_Electron_Affinity_ev -0.352

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 9.456

PM7_Global_Hardness_ev 4.728

PM7_Global_Softness_ev 0.21150592216582065

PM7_Chemical_Potential_ev -4.376

PM7_Electronigativity_ev 4.376

PM7_Back_Donation_Energy_ev -1.182

PM7_Electrophilicity_ev 2.025103214890017

OPENEYE_Name 2-(2-furylmethyl)furan

SMILES c1cc(oc1)Cc2ccco2

Canonical_SMILES c1coc(c1)Cc1ccco1

InChI 1/C9H8O2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6H,7H2

InChI_3D 1S/C9H8O2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6H,7H2

AuxInfo 1/0/N:1,2,3,4,5,6,9,7,8,10,11/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:19nCCCCCCCCCOOHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s7s8;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s9;/rC:;4.5296,2.519,0;1.0015,0,0;3.5281,2.519,0;-.3065,.9518,0;4.8361,1.5672,0;1.3133,.9518,0;3.2163,1.5672,0;2.2648,1.2595,0;.5008,1.5426,0;4.0288,.9764,0;-.2944,-.4041,0;4.824,2.9231,0;1.2949,-.4049,0;3.2347,2.9238,0;-.7821,1.1061,0;5.3117,1.4129,0;2.1109,1.7352,0;2.4186,.7837,0;

Duplicates ChEBI178481

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178481.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178481.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178481.sdf

Formula	C₉H₈O₂
MW	148.16
InChIKey	YHGNXEIQSHICNK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.4634
PSA	26.28
MR	40.427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.21063
PM7_Total_Energy_ev	-1802.08002
PM7_Electronic_Energy_ev	-8812.05239
PM7_Dipole_Debye	0.41733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	0.352
PM7_COSMO_Area_square_ang	182.43
PM7_COSMO_Volue_cubic_ang	182.12
PM7_Electron_Affinity_ev	-0.352
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	9.456
PM7_Global_Hardness_ev	4.728
PM7_Global_Softness_ev	0.21150592216582065
PM7_Chemical_Potential_ev	-4.376
PM7_Electronigativity_ev	4.376
PM7_Back_Donation_Energy_ev	-1.182
PM7_Electrophilicity_ev	2.025103214890017
OPENEYE_Name	2-(2-furylmethyl)furan
SMILES	c1cc(oc1)Cc2ccco2
Canonical_SMILES	c1coc(c1)Cc1ccco1
InChI	1/C9H8O2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6H,7H2
InChI_3D	1S/C9H8O2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6H,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,9,7,8,10,11/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:19nCCCCCCCCCOOHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s7s8;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s9;/rC:;4.5296,2.519,0;1.0015,0,0;3.5281,2.519,0;-.3065,.9518,0;4.8361,1.5672,0;1.3133,.9518,0;3.2163,1.5672,0;2.2648,1.2595,0;.5008,1.5426,0;4.0288,.9764,0;-.2944,-.4041,0;4.824,2.9231,0;1.2949,-.4049,0;3.2347,2.9238,0;-.7821,1.1061,0;5.3117,1.4129,0;2.1109,1.7352,0;2.4186,.7837,0;
Duplicates	ChEBI178481
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178481.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178481.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178481.sdf