CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35590 (11571)

Formula C₁₄H₁₈O₃

MW 234.29

InChIKey RFJPSAYWKBGVAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 3

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 3.42

logP 3.2781

PSA 27.69

MR 68.354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.0824

PM7_Total_Energy_ev -2847.72816

PM7_Electronic_Energy_ev -18921.18711

PM7_Dipole_Debye 1.96169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.066

PM7_LUMO_Energy_ev -0.145

PM7_COSMO_Area_square_ang 273.21

PM7_COSMO_Volue_cubic_ang 295.52

PM7_Electron_Affinity_ev 0.145

PM7_Ionization_Energy_ev 8.066

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -4.1055

PM7_Electronigativity_ev 4.1055

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 2.127904336573665

OPENEYE_Name 7-ethoxy-6-methoxy-2,2-dimethyl-chromene

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

Canonical_SMILES CCOc1cc2OC(C)(C)C=Cc2cc1OC

InChI 1/C14H18O3/c1-5-16-13-9-11-10(8-12(13)15-4)6-7-14(2,3)17-11/h6-9H,5H2,1-4H3

InChI_3D 1S/C14H18O3/c1-5-16-13-9-11-10(8-12(13)15-4)6-7-14(2,3)17-11/h6-9H,5H2,1-4H3

AuxInfo 1/0/N:12,10,11,13,14,7,8,1,2,3,4,5,6,9,16,17,15/E:(2,3)/rA:35nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;s9;s9;;;s12;s4s9;s5s13;s6s14;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/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;-2.5966,.4979,0;-.8639,-1.5013,0;-1.732,1.0005,0;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;-2.8479,.9302,0;-2.3453,.0657,0;-3.0288,.2466,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.4807,.5682,0;-1.9833,1.4328,0;

Duplicates ChEBI35590

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35590.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35590.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35590.sdf

Formula	C₁₄H₁₈O₃
MW	234.29
InChIKey	RFJPSAYWKBGVAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	3
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	3.42
logP	3.2781
PSA	27.69
MR	68.354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.0824
PM7_Total_Energy_ev	-2847.72816
PM7_Electronic_Energy_ev	-18921.18711
PM7_Dipole_Debye	1.96169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.066
PM7_LUMO_Energy_ev	-0.145
PM7_COSMO_Area_square_ang	273.21
PM7_COSMO_Volue_cubic_ang	295.52
PM7_Electron_Affinity_ev	0.145
PM7_Ionization_Energy_ev	8.066
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-4.1055
PM7_Electronigativity_ev	4.1055
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	2.127904336573665
OPENEYE_Name	7-ethoxy-6-methoxy-2,2-dimethyl-chromene
SMILES	c1c2c(cc(c1OC)OCC)OC(C=C2)(C)C
Canonical_SMILES	CCOc1cc2OC(C)(C)C=Cc2cc1OC
InChI	1/C14H18O3/c1-5-16-13-9-11-10(8-12(13)15-4)6-7-14(2,3)17-11/h6-9H,5H2,1-4H3
InChI_3D	1S/C14H18O3/c1-5-16-13-9-11-10(8-12(13)15-4)6-7-14(2,3)17-11/h6-9H,5H2,1-4H3
AuxInfo	1/0/N:12,10,11,13,14,7,8,1,2,3,4,5,6,9,16,17,15/E:(2,3)/rA:35nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;s9;s9;;;s12;s4s9;s5s13;s6s14;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/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;-2.5966,.4979,0;-.8639,-1.5013,0;-1.732,1.0005,0;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;-2.8479,.9302,0;-2.3453,.0657,0;-3.0288,.2466,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.4807,.5682,0;-1.9833,1.4328,0;
Duplicates	ChEBI35590
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35590.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35590.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35590.sdf