CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12328 (10082)

Formula C₁₀H₁₂O₄

MW 196.2

InChIKey DHZBEENLJMYSHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 0.6436

PSA 52.6

MR 45.892

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.40341

PM7_Total_Energy_ev -2571.31285

PM7_Electronic_Energy_ev -15720.695

PM7_Dipole_Debye 6.3377

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.906

PM7_LUMO_Energy_ev -0.052

PM7_COSMO_Area_square_ang 194.38

PM7_COSMO_Volue_cubic_ang 219.19

PM7_Electron_Affinity_ev 0.052

PM7_Ionization_Energy_ev 10.906

PM7_Energy_Gap_ev 10.854

PM7_Global_Hardness_ev 5.427

PM7_Global_Softness_ev 0.18426386585590565

PM7_Chemical_Potential_ev -5.479

PM7_Electronigativity_ev 5.479

PM7_Back_Donation_Energy_ev -1.35675

PM7_Electrophilicity_ev 2.765749124746637

OPENEYE_Name (1~{S},2~{R},6~{S},7~{R})-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.0^{2,6}]decane-3,5-dione

SMILES C1(=O)C2(C3CCC(C2(C(=O)O1)C)O3)C

Canonical_SMILES O=C1OC(=O)[C@@]2([C@@]1(C)[C@H]1CC[C@@H]2O1)C

InChI 1/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3

InChI_3D 1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-

AuxInfo 1/0/N:9,10,3,4,5,6,1,2,7,8,11,12,14,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26cCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s7;s8;d1;d2;s1s2;s5s6;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;/rC:-.5982,-.8144,0;-.5899,.8205,0;-3.2852,-.4992,0;-3.2856,.5069,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-1.5469,-.4983,0;-1.5474,.5076,0;-1.3654,-2.2389,0;-1.3663,2.2482,0;-.2952,-1.7674,0;-.2793,1.771,0;;-2.9659,-.0171,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.7781,.4203,0;-3.4559,.977,0;-2.4272,-1.5122,0;-2.2773,.5264,0;-.8681,-2.187,0;-1.8627,-2.2907,0;-1.3135,-2.7362,0;-1.8636,2.2999,0;-.869,2.1965,0;-1.3146,2.7455,0;

Duplicates DB12328

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12328.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12328.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12328.sdf

Formula	C₁₀H₁₂O₄
MW	196.2
InChIKey	DHZBEENLJMYSHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	0.6436
PSA	52.6
MR	45.892
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.40341
PM7_Total_Energy_ev	-2571.31285
PM7_Electronic_Energy_ev	-15720.695
PM7_Dipole_Debye	6.3377
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.906
PM7_LUMO_Energy_ev	-0.052
PM7_COSMO_Area_square_ang	194.38
PM7_COSMO_Volue_cubic_ang	219.19
PM7_Electron_Affinity_ev	0.052
PM7_Ionization_Energy_ev	10.906
PM7_Energy_Gap_ev	10.854
PM7_Global_Hardness_ev	5.427
PM7_Global_Softness_ev	0.18426386585590565
PM7_Chemical_Potential_ev	-5.479
PM7_Electronigativity_ev	5.479
PM7_Back_Donation_Energy_ev	-1.35675
PM7_Electrophilicity_ev	2.765749124746637
OPENEYE_Name	(1~{S},2~{R},6~{S},7~{R})-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.0^{2,6}]decane-3,5-dione
SMILES	C1(=O)C2(C3CCC(C2(C(=O)O1)C)O3)C
Canonical_SMILES	O=C1OC(=O)[C@@]2([C@@]1(C)[C@H]1CC[C@@H]2O1)C
InChI	1/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-
AuxInfo	1/0/N:9,10,3,4,5,6,1,2,7,8,11,12,14,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26cCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s7;s8;d1;d2;s1s2;s5s6;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;/rC:-.5982,-.8144,0;-.5899,.8205,0;-3.2852,-.4992,0;-3.2856,.5069,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-1.5469,-.4983,0;-1.5474,.5076,0;-1.3654,-2.2389,0;-1.3663,2.2482,0;-.2952,-1.7674,0;-.2793,1.771,0;;-2.9659,-.0171,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.7781,.4203,0;-3.4559,.977,0;-2.4272,-1.5122,0;-2.2773,.5264,0;-.8681,-2.187,0;-1.8627,-2.2907,0;-1.3135,-2.7362,0;-1.8636,2.2999,0;-.869,2.1965,0;-1.3146,2.7455,0;
Duplicates	DB12328
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12328.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12328.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12328.sdf