CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6891 (3116)

Formula C₁₄H₁₈O₄

MW 250.29

InChIKey OZQYZUMHJKYJEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 2.8966

PSA 36.92

MR 70.039

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.37371

PM7_Total_Energy_ev -3142.15333

PM7_Electronic_Energy_ev -21704.23877

PM7_Dipole_Debye 1.18635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 275.11

PM7_COSMO_Volue_cubic_ang 309.95

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 2.4089988939451397

OPENEYE_Name 6,7,8-trimethoxy-2,2-dimethyl-chromene

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

Canonical_SMILES COc1c(OC)c(OC)cc2c1OC(C)(C)C=C2

InChI 1/C14H18O4/c1-14(2)7-6-9-8-10(15-3)12(16-4)13(17-5)11(9)18-14/h6-8H,1-5H3

InChI_3D 1S/C14H18O4/c1-14(2)7-6-9-8-10(15-3)12(16-4)13(17-5)11(9)18-14/h6-8H,1-5H3

AuxInfo 1/0/N:10,11,12,14,13,7,8,1,2,4,3,6,5,9,16,18,17,15/E:(1,2)/rA:36nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;d7;s8;s9;s9;;;;s3s9;s4s12;s5s13;s6s14;s1;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;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;-.8639,-1.5013,0;.0014,3.0135,0;-1.732,1.0005,0;2.6052,1.5109,0;-.8653,-.5013,0;.8676,2.5138,0;-.8675,1.5031,0;.8677,-.9978,0;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;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;

Duplicates ChEBI6891

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6891.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6891.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6891.sdf

Formula	C₁₄H₁₈O₄
MW	250.29
InChIKey	OZQYZUMHJKYJEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	2.8966
PSA	36.92
MR	70.039
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.37371
PM7_Total_Energy_ev	-3142.15333
PM7_Electronic_Energy_ev	-21704.23877
PM7_Dipole_Debye	1.18635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	275.11
PM7_COSMO_Volue_cubic_ang	309.95
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	2.4089988939451397
OPENEYE_Name	6,7,8-trimethoxy-2,2-dimethyl-chromene
SMILES	c1c2c(c(c(c1OC)OC)OC)OC(C=C2)(C)C
Canonical_SMILES	COc1c(OC)c(OC)cc2c1OC(C)(C)C=C2
InChI	1/C14H18O4/c1-14(2)7-6-9-8-10(15-3)12(16-4)13(17-5)11(9)18-14/h6-8H,1-5H3
InChI_3D	1S/C14H18O4/c1-14(2)7-6-9-8-10(15-3)12(16-4)13(17-5)11(9)18-14/h6-8H,1-5H3
AuxInfo	1/0/N:10,11,12,14,13,7,8,1,2,4,3,6,5,9,16,18,17,15/E:(1,2)/rA:36nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;d7;s8;s9;s9;;;;s3s9;s4s12;s5s13;s6s14;s1;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;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;-.8639,-1.5013,0;.0014,3.0135,0;-1.732,1.0005,0;2.6052,1.5109,0;-.8653,-.5013,0;.8676,2.5138,0;-.8675,1.5031,0;.8677,-.9978,0;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;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;
Duplicates	ChEBI6891
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6891.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6891.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6891.sdf