CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184504 (99211)

Formula C₇H₁₀O

MW 110.16

InChIKey AFOPCURQYRRFRQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

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 1.94

logP 2.403

PSA 13.14

MR 33.288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.7978

PM7_Total_Energy_ev -1289.5158

PM7_Electronic_Energy_ev -6044.15547

PM7_Dipole_Debye 0.86878

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev 0.665

PM7_COSMO_Area_square_ang 157.52

PM7_COSMO_Volue_cubic_ang 152.86

PM7_Electron_Affinity_ev -0.665

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 9.698

PM7_Global_Hardness_ev 4.849

PM7_Global_Softness_ev 0.20622808826562178

PM7_Chemical_Potential_ev -4.184

PM7_Electronigativity_ev 4.184

PM7_Back_Donation_Energy_ev -1.21225

PM7_Electrophilicity_ev 1.8050996081666324

OPENEYE_Name 2-isopropylfuran

SMILES c1cc(oc1)C(C)C

Canonical_SMILES CC(c1ccco1)C

InChI 1/C7H10O/c1-6(2)7-4-3-5-8-7/h3-6H,1-2H3

InChI_3D 1S/C7H10O/c1-6(2)7-4-3-5-8-7/h3-6H,1-2H3

AuxInfo 1/0/N:5,6,1,2,3,7,4,8/E:(1,2)/rA:18nCCCCCCCOHHHHHHHHHH/rB:s1;d1;d2;;;s4s5s6;s3s4;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.5725,.308,0;1.9571,2.211,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.0967,.1542,0;2.7263,-.1677,0;3.0482,.4618,0;2.4328,2.3648,0;1.4814,2.0571,0;1.8033,2.6867,0;2.7405,1.4133,0;

Duplicates ChEBI184504

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184504.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184504.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184504.sdf

Formula	C₇H₁₀O
MW	110.16
InChIKey	AFOPCURQYRRFRQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
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	1.94
logP	2.403
PSA	13.14
MR	33.288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.7978
PM7_Total_Energy_ev	-1289.5158
PM7_Electronic_Energy_ev	-6044.15547
PM7_Dipole_Debye	0.86878
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	0.665
PM7_COSMO_Area_square_ang	157.52
PM7_COSMO_Volue_cubic_ang	152.86
PM7_Electron_Affinity_ev	-0.665
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	9.698
PM7_Global_Hardness_ev	4.849
PM7_Global_Softness_ev	0.20622808826562178
PM7_Chemical_Potential_ev	-4.184
PM7_Electronigativity_ev	4.184
PM7_Back_Donation_Energy_ev	-1.21225
PM7_Electrophilicity_ev	1.8050996081666324
OPENEYE_Name	2-isopropylfuran
SMILES	c1cc(oc1)C(C)C
Canonical_SMILES	CC(c1ccco1)C
InChI	1/C7H10O/c1-6(2)7-4-3-5-8-7/h3-6H,1-2H3
InChI_3D	1S/C7H10O/c1-6(2)7-4-3-5-8-7/h3-6H,1-2H3
AuxInfo	1/0/N:5,6,1,2,3,7,4,8/E:(1,2)/rA:18nCCCCCCCOHHHHHHHHHH/rB:s1;d1;d2;;;s4s5s6;s3s4;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.5725,.308,0;1.9571,2.211,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.0967,.1542,0;2.7263,-.1677,0;3.0482,.4618,0;2.4328,2.3648,0;1.4814,2.0571,0;1.8033,2.6867,0;2.7405,1.4133,0;
Duplicates	ChEBI184504
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184504.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184504.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184504.sdf