CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182555_s0 (97612)

Formula C₁₃H₁₄O₄

MW 234.25

InChIKey QTIXOFRUBMRMTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

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 0.98

logP 1.7303

PSA 70.67

MR 65.2148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.70826

PM7_Total_Energy_ev -2967.09594

PM7_Electronic_Energy_ev -18249.8759

PM7_Dipole_Debye 3.42158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 261.86

PM7_COSMO_Volue_cubic_ang 276.93

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.8096194287121397

OPENEYE_Name 7-hydroxy-3-[(2~{S})-2-hydroxypropyl]-5-methyl-isochromen-1-one

SMILES c1c2c(c(cc1O)C)cc(oc2=O)CC(C)O

Canonical_SMILES C[C@@H](Cc1oc(=O)c2c(c1)c(C)cc(c2)O)O

InChI 1/C13H14O4/c1-7-3-9(15)5-12-11(7)6-10(4-8(2)14)17-13(12)16/h3,5-6,8,14-15H,4H2,1-2H3

InChI_3D 1S/C13H14O4/c1-7-3-9(15)5-12-11(7)6-10(4-8(2)14)17-13(12)16/h3,5-6,8,14-15H,4H2,1-2H3/t8-/m0/s1

AuxInfo 1/0/N:10,11,2,12,1,7,5,13,6,9,4,3,8,17,16,14,15/rA:31cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s3;s2d4;s1d2;s4;s3;d7;s5;;s9;s11s12;d8;s8s9;s6;s13;s1;s2;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s16;s17;/rC:.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;.8675,-1.4978,0;6.0702,-1.5105,0;4.3408,-.5059,0;5.2055,-1.0082,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8675,1.5031,0;4.7032,-1.8729,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;6.3213,-1.0782,0;5.819,-1.9429,0;6.5025,-1.7617,0;4.5919,-.0736,0;4.0896,-.9383,0;5.4566,-.5759,0;-1.2998,1.2518,0;4.952,-2.3066,0;

Duplicates ChEBI182555_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182555_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182555_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182555_s0.sdf

Formula	C₁₃H₁₄O₄
MW	234.25
InChIKey	QTIXOFRUBMRMTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
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	0.98
logP	1.7303
PSA	70.67
MR	65.2148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.70826
PM7_Total_Energy_ev	-2967.09594
PM7_Electronic_Energy_ev	-18249.8759
PM7_Dipole_Debye	3.42158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	261.86
PM7_COSMO_Volue_cubic_ang	276.93
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.8096194287121397
OPENEYE_Name	7-hydroxy-3-[(2~{S})-2-hydroxypropyl]-5-methyl-isochromen-1-one
SMILES	c1c2c(c(cc1O)C)cc(oc2=O)CC(C)O
Canonical_SMILES	C[C@@H](Cc1oc(=O)c2c(c1)c(C)cc(c2)O)O
InChI	1/C13H14O4/c1-7-3-9(15)5-12-11(7)6-10(4-8(2)14)17-13(12)16/h3,5-6,8,14-15H,4H2,1-2H3
InChI_3D	1S/C13H14O4/c1-7-3-9(15)5-12-11(7)6-10(4-8(2)14)17-13(12)16/h3,5-6,8,14-15H,4H2,1-2H3/t8-/m0/s1
AuxInfo	1/0/N:10,11,2,12,1,7,5,13,6,9,4,3,8,17,16,14,15/rA:31cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s3;s2d4;s1d2;s4;s3;d7;s5;;s9;s11s12;d8;s8s9;s6;s13;s1;s2;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s16;s17;/rC:.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;.8675,-1.4978,0;6.0702,-1.5105,0;4.3408,-.5059,0;5.2055,-1.0082,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8675,1.5031,0;4.7032,-1.8729,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;6.3213,-1.0782,0;5.819,-1.9429,0;6.5025,-1.7617,0;4.5919,-.0736,0;4.0896,-.9383,0;5.4566,-.5759,0;-1.2998,1.2518,0;4.952,-2.3066,0;
Duplicates	ChEBI182555_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182555_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182555_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182555_s0.sdf