CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183741_t0 (98521)

Formula C₁₂H₁₂O₅

MW 236.22

InChIKey SDKXGAICTNHFCN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 0.9974

PSA 76.74

MR 60.4173

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.23747

PM7_Total_Energy_ev -3111.45129

PM7_Electronic_Energy_ev -18630.78886

PM7_Dipole_Debye 7.23593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.752

PM7_LUMO_Energy_ev -1.396

PM7_COSMO_Area_square_ang 252.87

PM7_COSMO_Volue_cubic_ang 264.88

PM7_Electron_Affinity_ev 1.396

PM7_Ionization_Energy_ev 9.752

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -5.574

PM7_Electronigativity_ev 5.574

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 3.718223551938727

OPENEYE_Name (2~{S},3~{S})-3-hydroxy-2-methyl-7-[(~{E})-prop-1-enyl]-2,3-dihydropyrano[4,3-b]pyran-4,5-dione

SMILES c1c2c(c(=O)oc1C=CC)C(=O)C(C(O2)C)O

Canonical_SMILES C/C=C/c1cc2O[C@@H](C)[C@@H](C(=O)c2c(=O)o1)O

InChI 1/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3

InChI_3D 1S/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3/b4-3+/t6-,10-/m0/s1

AuxInfo 1/0/N:11,12,8,7,1,10,4,3,2,9,5,6,17,13,14,15,16/rA:29cCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;s1d2;d1;s2;s2;s4;w7;s5;s9;s8;s10;d5;d6;s3s10;s4s6;s9;s1;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s17;/rC:-2.6069,-.5,0;-1.739,1.0035,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-2.6069,1.5113,0;-4.3401,-.5034,0;-4.3387,-1.5034,0;-.0013,1.0057,0;;-5.204,-2.0047,0;.5976,-1.6448,0;-.8763,2.5102,0;-2.6069,2.5113,0;-.871,-.5011,0;-3.4748,1.0035,0;.3408,1.9454,0;-2.6071,-1,0;-4.7735,-.254,0;-3.9053,-1.7528,0;.4912,.9192,0;.4924,.087,0;-4.9534,-2.4373,0;-5.4546,-1.572,0;-5.6367,-2.2553,0;.1276,-1.8155,0;.7683,-2.1148,0;1.0675,-1.4741,0;.8332,2.0322,0;

Duplicates ChEBI183741_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183741_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183741_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183741_t0.sdf

Formula	C₁₂H₁₂O₅
MW	236.22
InChIKey	SDKXGAICTNHFCN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	0.9974
PSA	76.74
MR	60.4173
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.23747
PM7_Total_Energy_ev	-3111.45129
PM7_Electronic_Energy_ev	-18630.78886
PM7_Dipole_Debye	7.23593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.752
PM7_LUMO_Energy_ev	-1.396
PM7_COSMO_Area_square_ang	252.87
PM7_COSMO_Volue_cubic_ang	264.88
PM7_Electron_Affinity_ev	1.396
PM7_Ionization_Energy_ev	9.752
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-5.574
PM7_Electronigativity_ev	5.574
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	3.718223551938727
OPENEYE_Name	(2~{S},3~{S})-3-hydroxy-2-methyl-7-[(~{E})-prop-1-enyl]-2,3-dihydropyrano[4,3-b]pyran-4,5-dione
SMILES	c1c2c(c(=O)oc1C=CC)C(=O)C(C(O2)C)O
Canonical_SMILES	C/C=C/c1cc2O[C@@H](C)[C@@H](C(=O)c2c(=O)o1)O
InChI	1/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3
InChI_3D	1S/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3/b4-3+/t6-,10-/m0/s1
AuxInfo	1/0/N:11,12,8,7,1,10,4,3,2,9,5,6,17,13,14,15,16/rA:29cCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;s1d2;d1;s2;s2;s4;w7;s5;s9;s8;s10;d5;d6;s3s10;s4s6;s9;s1;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s17;/rC:-2.6069,-.5,0;-1.739,1.0035,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-2.6069,1.5113,0;-4.3401,-.5034,0;-4.3387,-1.5034,0;-.0013,1.0057,0;;-5.204,-2.0047,0;.5976,-1.6448,0;-.8763,2.5102,0;-2.6069,2.5113,0;-.871,-.5011,0;-3.4748,1.0035,0;.3408,1.9454,0;-2.6071,-1,0;-4.7735,-.254,0;-3.9053,-1.7528,0;.4912,.9192,0;.4924,.087,0;-4.9534,-2.4373,0;-5.4546,-1.572,0;-5.6367,-2.2553,0;.1276,-1.8155,0;.7683,-2.1148,0;1.0675,-1.4741,0;.8332,2.0322,0;
Duplicates	ChEBI183741_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183741_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183741_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183741_t0.sdf