CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7599_t0 (3397)

Formula C₁₅H₂₀O₇

MW 312.32

InChIKey UKOTXHQERFPCBU-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 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.73

logP -1.8669

PSA 119.75

MR 71.8242

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.65845

PM7_Total_Energy_ev -4177.36037

PM7_Electronic_Energy_ev -33003.55711

PM7_Dipole_Debye 2.316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.101

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 277.22

PM7_COSMO_Volue_cubic_ang 344.53

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 10.101

PM7_Energy_Gap_ev 9.355

PM7_Global_Hardness_ev 4.6775

PM7_Global_Softness_ev 0.21378941742383753

PM7_Chemical_Potential_ev -5.4235

PM7_Electronigativity_ev 5.4235

PM7_Back_Donation_Energy_ev -1.169375

PM7_Electrophilicity_ev 3.144238615713522

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

SMILES C1=C(C(=O)C(C2(C1OC3C(C(C2(C34CO4)C)O)O)CO)O)C

Canonical_SMILES OC[C@@]12[C@@H](C=C(C(=O)[C@H]1O)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/h3,7,9-12,16,18-20H,4-5H2,1-2H3

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/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15-/m1/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:d1;s2;;s1;s3;;s7;s8;s5s6;s9s10;s4s7s11;s2;s11;s10;d3;s4s12;s5s7;s6;s8;s9;s15;s1;s4;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s19;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;1.75,-.0017,0;-3.8449,-.8697,0;-.4761,-.0023,0;-.0587,-1.8324,0;-4.8812,1.532,0;-2.2261,1.9351,0;-3.3167,-1.5596,0;-1.4297,1.3561,0;-1.9715,-1.3077,0;.5239,-.0023,0;-.3073,1.402,0;-4.7193,-.0597,0;-5.3805,.3271,0;-1.4176,.5309,0;-1.5858,-1.4552,0;-3.5962,2.3688,0;-2.275,1.9828,0;-1.9285,.4467,0;1.7505,.4983,0;1.7495,-.5017,0;2.25,-.0022,0;-3.4112,-1.1185,0;-4.0937,-1.3034,0;-4.2786,-.6209,0;-.4761,.4977,0;-.4761,-.5023,0;-3.404,-2.0519,0;-1.1184,1.7475,0;-2.3251,-1.6612,0;.7739,.4307,0;

Duplicates ChEBI7599_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7599_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7599_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7599_t0.sdf

Formula	C₁₅H₂₀O₇
MW	312.32
InChIKey	UKOTXHQERFPCBU-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	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.73
logP	-1.8669
PSA	119.75
MR	71.8242
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.65845
PM7_Total_Energy_ev	-4177.36037
PM7_Electronic_Energy_ev	-33003.55711
PM7_Dipole_Debye	2.316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.101
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	277.22
PM7_COSMO_Volue_cubic_ang	344.53
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	10.101
PM7_Energy_Gap_ev	9.355
PM7_Global_Hardness_ev	4.6775
PM7_Global_Softness_ev	0.21378941742383753
PM7_Chemical_Potential_ev	-5.4235
PM7_Electronigativity_ev	5.4235
PM7_Back_Donation_Energy_ev	-1.169375
PM7_Electrophilicity_ev	3.144238615713522
OPENEYE_Name	(1~{S},2~{R},3~{S},7~{R},9~{R},10~{R},11~{S},12~{R})-3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-12,2'-oxirane]-4-one
SMILES	C1=C(C(=O)C(C2(C1OC3C(C(C2(C34CO4)C)O)O)CO)O)C
Canonical_SMILES	OC[C@@]12[C@@H](C=C(C(=O)[C@H]1O)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/h3,7,9-12,16,18-20H,4-5H2,1-2H3
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/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15-/m1/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:d1;s2;;s1;s3;;s7;s8;s5s6;s9s10;s4s7s11;s2;s11;s10;d3;s4s12;s5s7;s6;s8;s9;s15;s1;s4;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s19;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;1.75,-.0017,0;-3.8449,-.8697,0;-.4761,-.0023,0;-.0587,-1.8324,0;-4.8812,1.532,0;-2.2261,1.9351,0;-3.3167,-1.5596,0;-1.4297,1.3561,0;-1.9715,-1.3077,0;.5239,-.0023,0;-.3073,1.402,0;-4.7193,-.0597,0;-5.3805,.3271,0;-1.4176,.5309,0;-1.5858,-1.4552,0;-3.5962,2.3688,0;-2.275,1.9828,0;-1.9285,.4467,0;1.7505,.4983,0;1.7495,-.5017,0;2.25,-.0022,0;-3.4112,-1.1185,0;-4.0937,-1.3034,0;-4.2786,-.6209,0;-.4761,.4977,0;-.4761,-.5023,0;-3.404,-2.0519,0;-1.1184,1.7475,0;-2.3251,-1.6612,0;.7739,.4307,0;
Duplicates	ChEBI7599_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7599_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7599_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7599_t0.sdf