CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181672_s0 (97129)

Formula C₁₃H₁₄O₄

MW 234.25

InChIKey BCRRDBKZXSRMHL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.9838

PSA 44.76

MR 61.6575

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.55556

PM7_Total_Energy_ev -2966.29865

PM7_Electronic_Energy_ev -19112.33854

PM7_Dipole_Debye 4.32964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 247.33

PM7_COSMO_Volue_cubic_ang 266.39

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.885

PM7_Global_Hardness_ev 4.4425

PM7_Global_Softness_ev 0.22509848058525606

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -1.110625

PM7_Electrophilicity_ev 2.6545404895891953

OPENEYE_Name (2~{R})-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one

SMILES c1c2c(c3c(c1OC)C(=O)CC(O3)C)CCO2

Canonical_SMILES COc1cc2OCCc2c2c1C(=O)C[C@H](O2)C

InChI 1/C13H14O4/c1-7-5-9(14)12-11(15-2)6-10-8(3-4-16-10)13(12)17-7/h6-7H,3-5H2,1-2H3

InChI_3D 1S/C13H14O4/c1-7-5-9(14)12-11(15-2)6-10-8(3-4-16-10)13(12)17-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1

AuxInfo 1/0/N:12,13,8,10,9,1,11,3,7,4,6,2,5,14,17,15,16/rA:31cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s2;s3;s7;s8;s9;s11;;d7;s4s10;s5s11;s6s13;s1;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6038,-.4989,0;.8679,-.4978,0;2.814,2.4976,0;;3.817,2.5999,0;0,1.0056,0;-.6049,2.6477,0;3.4696,-1.999,0;.8676,-1.4978,0;4.224,1.6775,0;.8679,1.5134,0;2.6037,-1.4989,0;3.9079,-.2477,0;2.3169,2.5515,0;2.8156,2.9976,0;-.1701,-.4702,0;-.4925,.0864,0;3.7146,3.0893,0;4.293,2.7529,0;-.4922,.9178,0;-.1357,2.8206,0;-1.0741,2.4749,0;-.7777,3.1169,0;3.7197,-1.566,0;3.2196,-2.432,0;3.9026,-2.2491,0;

Duplicates ChEBI181672_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181672_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181672_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181672_s0.sdf

Formula	C₁₃H₁₄O₄
MW	234.25
InChIKey	BCRRDBKZXSRMHL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.9838
PSA	44.76
MR	61.6575
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.55556
PM7_Total_Energy_ev	-2966.29865
PM7_Electronic_Energy_ev	-19112.33854
PM7_Dipole_Debye	4.32964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	247.33
PM7_COSMO_Volue_cubic_ang	266.39
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.885
PM7_Global_Hardness_ev	4.4425
PM7_Global_Softness_ev	0.22509848058525606
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-1.110625
PM7_Electrophilicity_ev	2.6545404895891953
OPENEYE_Name	(2~{R})-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one
SMILES	c1c2c(c3c(c1OC)C(=O)CC(O3)C)CCO2
Canonical_SMILES	COc1cc2OCCc2c2c1C(=O)C[C@H](O2)C
InChI	1/C13H14O4/c1-7-5-9(14)12-11(15-2)6-10-8(3-4-16-10)13(12)17-7/h6-7H,3-5H2,1-2H3
InChI_3D	1S/C13H14O4/c1-7-5-9(14)12-11(15-2)6-10-8(3-4-16-10)13(12)17-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1
AuxInfo	1/0/N:12,13,8,10,9,1,11,3,7,4,6,2,5,14,17,15,16/rA:31cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s2;s3;s7;s8;s9;s11;;d7;s4s10;s5s11;s6s13;s1;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6038,-.4989,0;.8679,-.4978,0;2.814,2.4976,0;;3.817,2.5999,0;0,1.0056,0;-.6049,2.6477,0;3.4696,-1.999,0;.8676,-1.4978,0;4.224,1.6775,0;.8679,1.5134,0;2.6037,-1.4989,0;3.9079,-.2477,0;2.3169,2.5515,0;2.8156,2.9976,0;-.1701,-.4702,0;-.4925,.0864,0;3.7146,3.0893,0;4.293,2.7529,0;-.4922,.9178,0;-.1357,2.8206,0;-1.0741,2.4749,0;-.7777,3.1169,0;3.7197,-1.566,0;3.2196,-2.432,0;3.9026,-2.2491,0;
Duplicates	ChEBI181672_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181672_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181672_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181672_s0.sdf