CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6737 (3017)

Formula C₁₅H₁₈O₇

MW 310.3

InChIKey DWCJGLPGZULWPZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.71

logP -1.5029

PSA 112.05

MR 69.9694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.35837

PM7_Total_Energy_ev -4148.94651

PM7_Electronic_Energy_ev -32775.22206

PM7_Dipole_Debye 5.06758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.292

PM7_LUMO_Energy_ev 0.215

PM7_COSMO_Area_square_ang 265.5

PM7_COSMO_Volue_cubic_ang 342.41

PM7_Electron_Affinity_ev -0.215

PM7_Ionization_Energy_ev 10.292

PM7_Energy_Gap_ev 10.507

PM7_Global_Hardness_ev 5.2535

PM7_Global_Softness_ev 0.19034929094889122

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -1.313375

PM7_Electrophilicity_ev 2.416149447987056

OPENEYE_Name (1~{S},2~{R},3~{S},5~{R},6~{R},7~{R},8~{S},9~{S},12~{S})-2,8,12-trihydroxy-12-isopropenyl-7-methyl-spiro[4,10-dioxatetracyclo[7.2.1.0^{2,7}.0^{3,5}]dodecane-6,2'-oxirane]-11-one

SMILES C1(=O)C2C(C(O1)C(C3(C2(C4C(C35CO5)O4)O)C)O)(C(=C)C)O

Canonical_SMILES O=C1O[C@@H]2[C@@]([C@H]1[C@]1(O)[C@H]3O[C@H]3[C@@]3([C@@]1([C@@H]2O)C)CO3)(O)C(=C)C

InChI 1/C15H18O7/c1-5(2)14(18)6-11(17)22-8(14)7(16)12(3)13(4-20-13)9-10(21-9)15(6,12)19/h6-10,16,18-19H,1,4H2,2-3H3

InChI_3D 1S/C15H18O7/c1-5(2)14(18)6-11(17)22-8(14)7(16)12(3)13(4-20-13)9-10(21-9)15(6,12)19/h6-10,16,18-19H,1,4H2,2-3H3/t6-,7+,8-,9+,10-,12-,13+,14+,15-/m0/s1

AuxInfo 1/0/N:2,14,15,4,3,5,9,8,6,7,1,11,12,10,13,20,16,21,22,18,19,17/rA:40cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;;s6;;s8;s3s5s8;s9;s4s6s11;s5s7s11;s3;s11;d1;s1s8;s4s12;s6s7;s9;s10;s13;s2;s2;s4;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s20;s21;s22;/rC:1.2082,0,0;1.3893,-1.8089,0;1.7322,-.8696,0;-.264,3.9953,0;1.4761,.9696,0;2.362,3.4698,0;2.3483,2.4673,0;-.2589,.9696,0;-.2589,1.9747,0;.6086,.4721,0;.609,2.4831,0;.6092,3.4927,0;1.4766,1.9706,0;2.7172,-.6969,0;-.9092,3.3535,0;1.8139,-.7957,0;;.6079,4.5002,0;3.2234,2.9568,0;-1.9817,1.6672,0;-.515,-.8696,0;2.9894,1.0909,0;1.7103,-2.1923,0;.8968,-1.8953,0;-.5849,3.6119,0;-.5859,4.3779,0;1.0435,1.2203,0;2.4978,3.951,0;1.9177,2.7215,0;-.7547,.9046,0;-.4319,2.4438,0;2.6308,-.2044,0;3.2096,-.6105,0;2.8035,-1.1894,0;-.6605,3.7872,0;-1.1579,2.9197,0;-1.343,3.6022,0;-2.3039,2.0495,0;-1.0075,-.7832,0;3.4232,1.3396,0;

Duplicates ChEBI6737

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6737.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6737.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6737.sdf

Formula	C₁₅H₁₈O₇
MW	310.3
InChIKey	DWCJGLPGZULWPZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.71
logP	-1.5029
PSA	112.05
MR	69.9694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.35837
PM7_Total_Energy_ev	-4148.94651
PM7_Electronic_Energy_ev	-32775.22206
PM7_Dipole_Debye	5.06758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.292
PM7_LUMO_Energy_ev	0.215
PM7_COSMO_Area_square_ang	265.5
PM7_COSMO_Volue_cubic_ang	342.41
PM7_Electron_Affinity_ev	-0.215
PM7_Ionization_Energy_ev	10.292
PM7_Energy_Gap_ev	10.507
PM7_Global_Hardness_ev	5.2535
PM7_Global_Softness_ev	0.19034929094889122
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-1.313375
PM7_Electrophilicity_ev	2.416149447987056
OPENEYE_Name	(1~{S},2~{R},3~{S},5~{R},6~{R},7~{R},8~{S},9~{S},12~{S})-2,8,12-trihydroxy-12-isopropenyl-7-methyl-spiro[4,10-dioxatetracyclo[7.2.1.0^{2,7}.0^{3,5}]dodecane-6,2'-oxirane]-11-one
SMILES	C1(=O)C2C(C(O1)C(C3(C2(C4C(C35CO5)O4)O)C)O)(C(=C)C)O
Canonical_SMILES	O=C1O[C@@H]2[C@@]([C@H]1[C@]1(O)[C@H]3O[C@H]3[C@@]3([C@@]1([C@@H]2O)C)CO3)(O)C(=C)C
InChI	1/C15H18O7/c1-5(2)14(18)6-11(17)22-8(14)7(16)12(3)13(4-20-13)9-10(21-9)15(6,12)19/h6-10,16,18-19H,1,4H2,2-3H3
InChI_3D	1S/C15H18O7/c1-5(2)14(18)6-11(17)22-8(14)7(16)12(3)13(4-20-13)9-10(21-9)15(6,12)19/h6-10,16,18-19H,1,4H2,2-3H3/t6-,7+,8-,9+,10-,12-,13+,14+,15-/m0/s1
AuxInfo	1/0/N:2,14,15,4,3,5,9,8,6,7,1,11,12,10,13,20,16,21,22,18,19,17/rA:40cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;;s6;;s8;s3s5s8;s9;s4s6s11;s5s7s11;s3;s11;d1;s1s8;s4s12;s6s7;s9;s10;s13;s2;s2;s4;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s20;s21;s22;/rC:1.2082,0,0;1.3893,-1.8089,0;1.7322,-.8696,0;-.264,3.9953,0;1.4761,.9696,0;2.362,3.4698,0;2.3483,2.4673,0;-.2589,.9696,0;-.2589,1.9747,0;.6086,.4721,0;.609,2.4831,0;.6092,3.4927,0;1.4766,1.9706,0;2.7172,-.6969,0;-.9092,3.3535,0;1.8139,-.7957,0;;.6079,4.5002,0;3.2234,2.9568,0;-1.9817,1.6672,0;-.515,-.8696,0;2.9894,1.0909,0;1.7103,-2.1923,0;.8968,-1.8953,0;-.5849,3.6119,0;-.5859,4.3779,0;1.0435,1.2203,0;2.4978,3.951,0;1.9177,2.7215,0;-.7547,.9046,0;-.4319,2.4438,0;2.6308,-.2044,0;3.2096,-.6105,0;2.8035,-1.1894,0;-.6605,3.7872,0;-1.1579,2.9197,0;-1.343,3.6022,0;-2.3039,2.0495,0;-1.0075,-.7832,0;3.4232,1.3396,0;
Duplicates	ChEBI6737
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6737.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6737.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6737.sdf