CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1826 (401)

Formula C₁₄H₁₀O₃

MW 226.23

InChIKey VMDQGDOIIPCVIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP -0.0798

PSA 52.99

MR 61.4186

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.57759

PM7_Total_Energy_ev -2733.76389

PM7_Electronic_Energy_ev -16132.86242

PM7_Dipole_Debye 3.7798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -1.397

PM7_COSMO_Area_square_ang 249.33

PM7_COSMO_Volue_cubic_ang 266.63

PM7_Electron_Affinity_ev 1.397

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -5.352

PM7_Electronigativity_ev 5.352

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 3.621226801517067

OPENEYE_Name (1~{R})-1-[(1~{R},3~{S},6~{E})-2-oxatricyclo[8.3.0.0^{1,3}]trideca-6,10,12-trien-4,8-diyn-7-yl]ethane-1,2-diol

SMILES C1#CC(=CC#CC2C3(C1=CC=C3)O2)C(CO)O

Canonical_SMILES OC[C@@H](/C/1=C/C#C[C@H]2[C@@]3(C(=CC=C3)C#C1)O2)O

InChI 1/C14H10O3/c15-9-12(16)10-3-1-5-13-14(17-13)8-2-4-11(14)7-6-10/h2-4,8,12-13,15-16H,9H2

InChI_3D 1S/C14H10O3/c15-9-12(16)10-3-1-5-13-14(17-13)8-2-4-11(14)7-6-10/h2-4,8,12-13,15-16H,9H2/b10-3+/t12-,13-,14+/m0/s1

AuxInfo 1/0/N:3,6,5,7,4,2,1,8,13,10,9,14,11,12,16,17,15/rA:27cCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:t1;;t3;s3;;s6;d6;s1d7;s2w5;s4;s8s9s11;;s10s13;s11s12;s13;s14;s5;s6;s7;s8;s11;s13;s13;s14;s16;s17;/rC:;-.766,.6428,0;.5,2.8356,0;1.4397,2.4936,0;-.4397,2.4936,0;2.3722,-.8574,0;1.3746,-.9272,0;2.6141,.1129,0;1,0,0;-.9397,1.6276,0;1.9397,1.6276,0;1.766,.6428,0;-3.6479,2.1051,0;-2.6631,1.9315,0;2.7057,.9848,0;-4.6327,2.2788,0;-2.8368,.9467,0;-.7611,2.8766,0;2.6936,-1.2404,0;1.1096,-1.3512,0;3.0777,.3002,0;2.3227,1.949,0;-3.7347,1.6127,0;-3.5611,2.5975,0;-2.5763,2.4239,0;-4.9541,1.8958,0;-2.4537,.6253,0;

Duplicates ChEBI1826

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1826.sdf

Formula	C₁₄H₁₀O₃
MW	226.23
InChIKey	VMDQGDOIIPCVIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	-0.0798
PSA	52.99
MR	61.4186
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.57759
PM7_Total_Energy_ev	-2733.76389
PM7_Electronic_Energy_ev	-16132.86242
PM7_Dipole_Debye	3.7798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-1.397
PM7_COSMO_Area_square_ang	249.33
PM7_COSMO_Volue_cubic_ang	266.63
PM7_Electron_Affinity_ev	1.397
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-5.352
PM7_Electronigativity_ev	5.352
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	3.621226801517067
OPENEYE_Name	(1~{R})-1-[(1~{R},3~{S},6~{E})-2-oxatricyclo[8.3.0.0^{1,3}]trideca-6,10,12-trien-4,8-diyn-7-yl]ethane-1,2-diol
SMILES	C1#CC(=CC#CC2C3(C1=CC=C3)O2)C(CO)O
Canonical_SMILES	OC[C@@H](/C/1=C/C#C[C@H]2[C@@]3(C(=CC=C3)C#C1)O2)O
InChI	1/C14H10O3/c15-9-12(16)10-3-1-5-13-14(17-13)8-2-4-11(14)7-6-10/h2-4,8,12-13,15-16H,9H2
InChI_3D	1S/C14H10O3/c15-9-12(16)10-3-1-5-13-14(17-13)8-2-4-11(14)7-6-10/h2-4,8,12-13,15-16H,9H2/b10-3+/t12-,13-,14+/m0/s1
AuxInfo	1/0/N:3,6,5,7,4,2,1,8,13,10,9,14,11,12,16,17,15/rA:27cCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:t1;;t3;s3;;s6;d6;s1d7;s2w5;s4;s8s9s11;;s10s13;s11s12;s13;s14;s5;s6;s7;s8;s11;s13;s13;s14;s16;s17;/rC:;-.766,.6428,0;.5,2.8356,0;1.4397,2.4936,0;-.4397,2.4936,0;2.3722,-.8574,0;1.3746,-.9272,0;2.6141,.1129,0;1,0,0;-.9397,1.6276,0;1.9397,1.6276,0;1.766,.6428,0;-3.6479,2.1051,0;-2.6631,1.9315,0;2.7057,.9848,0;-4.6327,2.2788,0;-2.8368,.9467,0;-.7611,2.8766,0;2.6936,-1.2404,0;1.1096,-1.3512,0;3.0777,.3002,0;2.3227,1.949,0;-3.7347,1.6127,0;-3.5611,2.5975,0;-2.5763,2.4239,0;-4.9541,1.8958,0;-2.4537,.6253,0;
Duplicates	ChEBI1826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1826.sdf