CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7599_t1 (3398)

Formula C₁₅H₂₀O₇

MW 312.32

InChIKey YJZOIBYRKVITQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.41

logP -1.5788

PSA 116.59

MR 71.3364

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.89028

PM7_Total_Energy_ev -4177.59875

PM7_Electronic_Energy_ev -33466.85848

PM7_Dipole_Debye 3.76767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 271.78

PM7_COSMO_Volue_cubic_ang 347.04

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 9.165

PM7_Global_Hardness_ev 4.5825

PM7_Global_Softness_ev 0.2182214948172395

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -1.145625

PM7_Electrophilicity_ev 2.7206810965630113

OPENEYE_Name (1~{S},2~{S},5~{S},7~{R},9~{R},10~{R},11~{S},12~{R})-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.0^{2,7}]dodecane-12,2'-oxirane]-3,4-dione

SMILES C1C(C(=O)C(=O)C2(C1OC3C(C(C2(C34CO4)C)O)O)CO)C

Canonical_SMILES OC[C@@]12[C@@H](C[C@@H](C(=O)C1=O)C)O[C@H]1[C@]3([C@]2(C)[C@H](O)[C@H]1O)OC3

InChI 1/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h6-7,9-10,12,16,18-19H,3-5H2,1-2H3

InChI_3D 1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h6-7,9-10,12,16,18-19H,3-5H2,1-2H3/t6-,7+,9+,10+,12+,13+,14+,15+/m0/s1

AuxInfo 1/0/N:13,14,1,15,4,2,5,3,8,9,6,7,11,10,12,22,16,20,21,19,17,18/rA:42cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s1;s3;;s7;s8;s5s6;s9s10;s4s7s11;s2;s11;s10;d3;s4s12;s5s7;d6;s8;s9;s15;s1;s1;s2;s4;s4;s5;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s20;s21;s22;/rC:-.5567,.9686,0;;-.5575,-.9657,0;-4.8876,.4111,0;-1.6686,.9633,0;-1.6717,-.9626,0;-3.3473,1.9351,0;-2.4187,1.5039,0;-2.4244,.3827,0;-2.2261,-.0023,0;-3.3473,-.0023,0;-3.9136,.966,0;1.342,1.1231,0;-3.8449,-.8697,0;-1.2261,-.0023,0;-.0587,-1.8324,0;-4.8812,1.532,0;-2.2261,1.9351,0;-2.1729,-1.8279,0;-1.9157,3.1801,0;-2.1656,-.5832,0;-1.2261,.9977,0;-.6448,1.4608,0;-.0869,1.1397,0;.3828,-.3216,0;-4.7193,-.0597,0;-5.3805,.3271,0;-1.4176,.5309,0;-3.5962,2.3688,0;-1.9242,1.43,0;-1.9285,.4467,0;1.6629,.7397,0;1.7255,1.444,0;1.0211,1.5066,0;-3.4112,-1.1185,0;-4.0937,-1.3034,0;-4.2786,-.6209,0;-1.2261,-.5023,0;-.7261,-.0023,0;-2.2586,3.544,0;-2.5192,-.9368,0;-.7931,1.2477,0;

Duplicates ChEBI7599_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7599_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7599_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7599_t1.sdf

Formula	C₁₅H₂₀O₇
MW	312.32
InChIKey	YJZOIBYRKVITQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.41
logP	-1.5788
PSA	116.59
MR	71.3364
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.89028
PM7_Total_Energy_ev	-4177.59875
PM7_Electronic_Energy_ev	-33466.85848
PM7_Dipole_Debye	3.76767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	271.78
PM7_COSMO_Volue_cubic_ang	347.04
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	9.165
PM7_Global_Hardness_ev	4.5825
PM7_Global_Softness_ev	0.2182214948172395
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-1.145625
PM7_Electrophilicity_ev	2.7206810965630113
OPENEYE_Name	(1~{S},2~{S},5~{S},7~{R},9~{R},10~{R},11~{S},12~{R})-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.0^{2,7}]dodecane-12,2'-oxirane]-3,4-dione
SMILES	C1C(C(=O)C(=O)C2(C1OC3C(C(C2(C34CO4)C)O)O)CO)C
Canonical_SMILES	OC[C@@]12[C@@H](C[C@@H](C(=O)C1=O)C)O[C@H]1[C@]3([C@]2(C)[C@H](O)[C@H]1O)OC3
InChI	1/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h6-7,9-10,12,16,18-19H,3-5H2,1-2H3
InChI_3D	1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h6-7,9-10,12,16,18-19H,3-5H2,1-2H3/t6-,7+,9+,10+,12+,13+,14+,15+/m0/s1
AuxInfo	1/0/N:13,14,1,15,4,2,5,3,8,9,6,7,11,10,12,22,16,20,21,19,17,18/rA:42cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s1;s3;;s7;s8;s5s6;s9s10;s4s7s11;s2;s11;s10;d3;s4s12;s5s7;d6;s8;s9;s15;s1;s1;s2;s4;s4;s5;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s20;s21;s22;/rC:-.5567,.9686,0;;-.5575,-.9657,0;-4.8876,.4111,0;-1.6686,.9633,0;-1.6717,-.9626,0;-3.3473,1.9351,0;-2.4187,1.5039,0;-2.4244,.3827,0;-2.2261,-.0023,0;-3.3473,-.0023,0;-3.9136,.966,0;1.342,1.1231,0;-3.8449,-.8697,0;-1.2261,-.0023,0;-.0587,-1.8324,0;-4.8812,1.532,0;-2.2261,1.9351,0;-2.1729,-1.8279,0;-1.9157,3.1801,0;-2.1656,-.5832,0;-1.2261,.9977,0;-.6448,1.4608,0;-.0869,1.1397,0;.3828,-.3216,0;-4.7193,-.0597,0;-5.3805,.3271,0;-1.4176,.5309,0;-3.5962,2.3688,0;-1.9242,1.43,0;-1.9285,.4467,0;1.6629,.7397,0;1.7255,1.444,0;1.0211,1.5066,0;-3.4112,-1.1185,0;-4.0937,-1.3034,0;-4.2786,-.6209,0;-1.2261,-.5023,0;-.7261,-.0023,0;-2.2586,3.544,0;-2.5192,-.9368,0;-.7931,1.2477,0;
Duplicates	ChEBI7599_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7599_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7599_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7599_t1.sdf