CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38475 (12342)

Formula C₁₀H₁₂O

MW 148.2

InChIKey UJMGZPCKYHBCKU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

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 2.43

logP 2.4001

PSA 9.23

MR 45.438

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.85134

PM7_Total_Energy_ev -1685.64315

PM7_Electronic_Energy_ev -9407.31867

PM7_Dipole_Debye 1.81939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev 0.22

PM7_COSMO_Area_square_ang 187.42

PM7_COSMO_Volue_cubic_ang 191.45

PM7_Electron_Affinity_ev -0.22

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 9.049

PM7_Global_Hardness_ev 4.5245

PM7_Global_Softness_ev 0.22101889711570338

PM7_Chemical_Potential_ev -4.3045

PM7_Electronigativity_ev 4.3045

PM7_Back_Donation_Energy_ev -1.131125

PM7_Electrophilicity_ev 2.0475986573102

OPENEYE_Name 2,2-dimethyl-3~{H}-benzofuran

SMILES c1ccc2c(c1)CC(O2)(C)C

Canonical_SMILES CC1(C)Cc2c(O1)cccc2

InChI 1/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3

InChI_3D 1S/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3

AuxInfo 1/0/N:9,10,1,2,3,4,7,5,6,8,11/E:(1,2)/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s8;s8;s6s8;s1;s2;s3;s4;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;4.9209,-.2971,0;4.2518,-1.0402,0;4.9579,-1.0032,0;

Duplicates ChEBI38475

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38475.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38475.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38475.sdf

Formula	C₁₀H₁₂O
MW	148.2
InChIKey	UJMGZPCKYHBCKU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
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	2.43
logP	2.4001
PSA	9.23
MR	45.438
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.85134
PM7_Total_Energy_ev	-1685.64315
PM7_Electronic_Energy_ev	-9407.31867
PM7_Dipole_Debye	1.81939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	0.22
PM7_COSMO_Area_square_ang	187.42
PM7_COSMO_Volue_cubic_ang	191.45
PM7_Electron_Affinity_ev	-0.22
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	9.049
PM7_Global_Hardness_ev	4.5245
PM7_Global_Softness_ev	0.22101889711570338
PM7_Chemical_Potential_ev	-4.3045
PM7_Electronigativity_ev	4.3045
PM7_Back_Donation_Energy_ev	-1.131125
PM7_Electrophilicity_ev	2.0475986573102
OPENEYE_Name	2,2-dimethyl-3~{H}-benzofuran
SMILES	c1ccc2c(c1)CC(O2)(C)C
Canonical_SMILES	CC1(C)Cc2c(O1)cccc2
InChI	1/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3
InChI_3D	1S/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3
AuxInfo	1/0/N:9,10,1,2,3,4,7,5,6,8,11/E:(1,2)/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s8;s8;s6s8;s1;s2;s3;s4;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;4.9209,-.2971,0;4.2518,-1.0402,0;4.9579,-1.0032,0;
Duplicates	ChEBI38475
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38475.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38475.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38475.sdf