CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38474 (12341)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey WJGPNUBJBMCRQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.1057

PSA 29.46

MR 47.461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.57414

PM7_Total_Energy_ev -1980.81698

PM7_Electronic_Energy_ev -11104.77201

PM7_Dipole_Debye 1.76281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev 0.094

PM7_COSMO_Area_square_ang 196.55

PM7_COSMO_Volue_cubic_ang 202.03

PM7_Electron_Affinity_ev -0.094

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.7

PM7_Global_Hardness_ev 4.35

PM7_Global_Softness_ev 0.22988505747126436

PM7_Chemical_Potential_ev -4.256

PM7_Electronigativity_ev 4.256

PM7_Back_Donation_Energy_ev -1.0875

PM7_Electrophilicity_ev 2.082015632183908

OPENEYE_Name 2,2-dimethyl-3~{H}-benzofuran-7-ol

SMILES c1cc2c(c(c1)O)OC(C2)(C)C

Canonical_SMILES Oc1cccc2c1OC(C2)(C)C

InChI 1/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3

InChI_3D 1S/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3

AuxInfo 1/0/N:9,10,1,2,3,7,4,6,5,8,12,11/E:(1,2)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;s8;s8;s5s8;s6;s1;s2;s3;s7;s7;s9;s9;s9;s10;s10;s10;s12;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;2.6938,1.3169,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6943,1.543,0;4.3635,.7999,0;4.4004,1.5061,0;4.9209,-.297,0;4.2518,-1.0402,0;4.9579,-1.0032,0;.435,2.7638,0;

Duplicates ChEBI38474

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38474.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38474.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38474.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	WJGPNUBJBMCRQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.1057
PSA	29.46
MR	47.461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.57414
PM7_Total_Energy_ev	-1980.81698
PM7_Electronic_Energy_ev	-11104.77201
PM7_Dipole_Debye	1.76281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	0.094
PM7_COSMO_Area_square_ang	196.55
PM7_COSMO_Volue_cubic_ang	202.03
PM7_Electron_Affinity_ev	-0.094
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.7
PM7_Global_Hardness_ev	4.35
PM7_Global_Softness_ev	0.22988505747126436
PM7_Chemical_Potential_ev	-4.256
PM7_Electronigativity_ev	4.256
PM7_Back_Donation_Energy_ev	-1.0875
PM7_Electrophilicity_ev	2.082015632183908
OPENEYE_Name	2,2-dimethyl-3~{H}-benzofuran-7-ol
SMILES	c1cc2c(c(c1)O)OC(C2)(C)C
Canonical_SMILES	Oc1cccc2c1OC(C2)(C)C
InChI	1/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3
InChI_3D	1S/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3
AuxInfo	1/0/N:9,10,1,2,3,7,4,6,5,8,12,11/E:(1,2)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;s8;s8;s5s8;s6;s1;s2;s3;s7;s7;s9;s9;s9;s10;s10;s10;s12;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;2.6938,1.3169,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6943,1.543,0;4.3635,.7999,0;4.4004,1.5061,0;4.9209,-.297,0;4.2518,-1.0402,0;4.9579,-1.0032,0;.435,2.7638,0;
Duplicates	ChEBI38474
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38474.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38474.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38474.sdf