CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193267_s0 (106632)

Formula C₁₃H₁₂O₄

MW 232.24

InChIKey VNLKSKKMGSXZRT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.8926

PSA 70.67

MR 65.3738

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.47025

PM7_Total_Energy_ev -2939.1157

PM7_Electronic_Energy_ev -17259.23358

PM7_Dipole_Debye 4.92053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -1.056

PM7_COSMO_Area_square_ang 259.06

PM7_COSMO_Volue_cubic_ang 265.69

PM7_Electron_Affinity_ev 1.056

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 3.154759392971246

OPENEYE_Name 5-hydroxy-3-[(~{E},3~{S})-3-hydroxybut-1-enyl]isochromen-1-one

SMILES c1cc2c(c(c1)O)cc(oc2=O)C=CC(C)O

Canonical_SMILES C[C@@H](/C=C/c1oc(=O)c2c(c1)c(O)ccc2)O

InChI 1/C13H12O4/c1-8(14)5-6-9-7-11-10(13(16)17-9)3-2-4-12(11)15/h2-8,14-15H,1H3

InChI_3D 1S/C13H12O4/c1-8(14)5-6-9-7-11-10(13(16)17-9)3-2-4-12(11)15/h2-8,14-15H,1H3/b6-5+/t8-/m0/s1

AuxInfo 1/0/N:12,1,2,3,11,10,7,13,9,4,5,6,8,17,16,14,15/rA:29cCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;s4;d7;s9;w10;;s11s12;d8;s8s9;s6;s13;s1;s2;s3;s7;s10;s11;s12;s12;s12;s13;s16;s17;/rC:0,1.0057,0;.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;.868,-.4978,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.3408,-.5059,0;4.3381,-1.5059,0;6.0675,-2.5105,0;5.2028,-2.0082,0;2.6051,2.5109,0;3.4774,1.0034,0;.8675,-1.4978,0;4.7005,-2.8729,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;4.7745,-.2571,0;3.9044,-1.7548,0;5.8163,-2.9429,0;6.3186,-2.0782,0;6.4998,-2.7617,0;5.454,-1.5759,0;1.3004,-1.748,0;4.2005,-2.8716,0;

Duplicates ChEBI193267_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193267_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193267_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193267_s0.sdf

Formula	C₁₃H₁₂O₄
MW	232.24
InChIKey	VNLKSKKMGSXZRT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.8926
PSA	70.67
MR	65.3738
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.47025
PM7_Total_Energy_ev	-2939.1157
PM7_Electronic_Energy_ev	-17259.23358
PM7_Dipole_Debye	4.92053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-1.056
PM7_COSMO_Area_square_ang	259.06
PM7_COSMO_Volue_cubic_ang	265.69
PM7_Electron_Affinity_ev	1.056
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	3.154759392971246
OPENEYE_Name	5-hydroxy-3-[(~{E},3~{S})-3-hydroxybut-1-enyl]isochromen-1-one
SMILES	c1cc2c(c(c1)O)cc(oc2=O)C=CC(C)O
Canonical_SMILES	C[C@@H](/C=C/c1oc(=O)c2c(c1)c(O)ccc2)O
InChI	1/C13H12O4/c1-8(14)5-6-9-7-11-10(13(16)17-9)3-2-4-12(11)15/h2-8,14-15H,1H3
InChI_3D	1S/C13H12O4/c1-8(14)5-6-9-7-11-10(13(16)17-9)3-2-4-12(11)15/h2-8,14-15H,1H3/b6-5+/t8-/m0/s1
AuxInfo	1/0/N:12,1,2,3,11,10,7,13,9,4,5,6,8,17,16,14,15/rA:29cCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;s4;d7;s9;w10;;s11s12;d8;s8s9;s6;s13;s1;s2;s3;s7;s10;s11;s12;s12;s12;s13;s16;s17;/rC:0,1.0057,0;.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;.868,-.4978,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.3408,-.5059,0;4.3381,-1.5059,0;6.0675,-2.5105,0;5.2028,-2.0082,0;2.6051,2.5109,0;3.4774,1.0034,0;.8675,-1.4978,0;4.7005,-2.8729,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;4.7745,-.2571,0;3.9044,-1.7548,0;5.8163,-2.9429,0;6.3186,-2.0782,0;6.4998,-2.7617,0;5.454,-1.5759,0;1.3004,-1.748,0;4.2005,-2.8716,0;
Duplicates	ChEBI193267_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193267_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193267_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193267_s0.sdf