CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35606 (11581)

Formula C₁₃H₁₆O₃

MW 220.27

InChIKey PTIDGSWTMLSGAH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 2.888

PSA 27.69

MR 63.547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.82156

PM7_Total_Energy_ev -2697.6829

PM7_Electronic_Energy_ev -17218.58558

PM7_Dipole_Debye 1.99829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.106

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 254.97

PM7_COSMO_Volue_cubic_ang 273.17

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 8.106

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -4.139

PM7_Electronigativity_ev 4.139

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 2.1592287622888833

OPENEYE_Name 6,7-dimethoxy-2,2-dimethyl-chromene

SMILES c1c2c(cc(c1OC)OC)OC(C=C2)(C)C

Canonical_SMILES COc1cc2OC(C)(C)C=Cc2cc1OC

InChI 1/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3

InChI_3D 1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3

AuxInfo 1/0/N:10,11,12,13,7,8,1,2,3,4,5,6,9,15,16,14/E:(1,2)/rA:32nCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;s9;s9;;;s4s9;s5s12;s6s13;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/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;-1.732,-.0025,0;-.8705,2.5031,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9978,0;.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;5.1124,.2039,0;5.6924,.6083,0;-1.4827,.4309,0;-1.9814,-.4359,0;-2.1654,.2469,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;

Duplicates ChEBI35606

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35606.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35606.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35606.sdf

Formula	C₁₃H₁₆O₃
MW	220.27
InChIKey	PTIDGSWTMLSGAH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	2.888
PSA	27.69
MR	63.547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.82156
PM7_Total_Energy_ev	-2697.6829
PM7_Electronic_Energy_ev	-17218.58558
PM7_Dipole_Debye	1.99829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.106
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	254.97
PM7_COSMO_Volue_cubic_ang	273.17
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	8.106
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-4.139
PM7_Electronigativity_ev	4.139
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	2.1592287622888833
OPENEYE_Name	6,7-dimethoxy-2,2-dimethyl-chromene
SMILES	c1c2c(cc(c1OC)OC)OC(C=C2)(C)C
Canonical_SMILES	COc1cc2OC(C)(C)C=Cc2cc1OC
InChI	1/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3
InChI_3D	1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3
AuxInfo	1/0/N:10,11,12,13,7,8,1,2,3,4,5,6,9,15,16,14/E:(1,2)/rA:32nCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;s9;s9;;;s4s9;s5s12;s6s13;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/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;-1.732,-.0025,0;-.8705,2.5031,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9978,0;.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;5.1124,.2039,0;5.6924,.6083,0;-1.4827,.4309,0;-1.9814,-.4359,0;-2.1654,.2469,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;
Duplicates	ChEBI35606
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35606.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35606.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35606.sdf