CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8368 (3758)

Formula C₁₂H₁₄O₂

MW 190.24

InChIKey CPTJXGLQLVPIGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 2

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 2.94

logP 2.8794

PSA 18.46

MR 57.055

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.79368

PM7_Total_Energy_ev -2253.03331

PM7_Electronic_Energy_ev -13503.85415

PM7_Dipole_Debye 1.69309

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.065

PM7_COSMO_Area_square_ang 227.8

PM7_COSMO_Volue_cubic_ang 240.42

PM7_Electron_Affinity_ev 0.065

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -4.2615

PM7_Electronigativity_ev 4.2615

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 2.1637533956868817

OPENEYE_Name 7-methoxy-2,2-dimethyl-chromene

SMILES c1cc(cc2c1C=CC(O2)(C)C)OC

Canonical_SMILES COc1ccc2c(c1)OC(C=C2)(C)C

InChI 1/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3

InChI_3D 1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3

AuxInfo 1/0/N:10,11,12,1,2,7,8,3,4,6,5,9,14,13/E:(1,2)/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s9;s9;;s5s9;s6s12;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-.8705,2.5031,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.6924,.6083,0;5.1124,.2039,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;

Duplicates ChEBI8368

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8368.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8368.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8368.sdf

Formula	C₁₂H₁₄O₂
MW	190.24
InChIKey	CPTJXGLQLVPIGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	2
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	2.94
logP	2.8794
PSA	18.46
MR	57.055
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.79368
PM7_Total_Energy_ev	-2253.03331
PM7_Electronic_Energy_ev	-13503.85415
PM7_Dipole_Debye	1.69309
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.065
PM7_COSMO_Area_square_ang	227.8
PM7_COSMO_Volue_cubic_ang	240.42
PM7_Electron_Affinity_ev	0.065
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-4.2615
PM7_Electronigativity_ev	4.2615
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	2.1637533956868817
OPENEYE_Name	7-methoxy-2,2-dimethyl-chromene
SMILES	c1cc(cc2c1C=CC(O2)(C)C)OC
Canonical_SMILES	COc1ccc2c(c1)OC(C=C2)(C)C
InChI	1/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3
InChI_3D	1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3
AuxInfo	1/0/N:10,11,12,1,2,7,8,3,4,6,5,9,14,13/E:(1,2)/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s9;s9;;s5s9;s6s12;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-.8705,2.5031,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.6924,.6083,0;5.1124,.2039,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;
Duplicates	ChEBI8368
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8368.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8368.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8368.sdf