CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02817 (3088)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey DJQYBVLXBVJHMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 1.3725

PSA 37.3

MR 46.7978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.26731

PM7_Total_Energy_ev -2035.26573

PM7_Electronic_Energy_ev -12644.87103

PM7_Dipole_Debye 1.90559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.823

PM7_LUMO_Energy_ev 0.794

PM7_COSMO_Area_square_ang 193.38

PM7_COSMO_Volue_cubic_ang 219.61

PM7_Electron_Affinity_ev -0.794

PM7_Ionization_Energy_ev 9.823

PM7_Energy_Gap_ev 10.617

PM7_Global_Hardness_ev 5.3085

PM7_Global_Softness_ev 0.18837713101629464

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -1.327125

PM7_Electrophilicity_ev 1.9196298624846944

OPENEYE_Name (1~{R},4~{R},5~{R})-5-hydroxy-1,7,7-trimethyl-norbornan-2-one

SMILES C1(=O)CC2C(CC1(C2(C)C)C)O

Canonical_SMILES O[C@@H]1C[C@@]2(C([C@H]1CC2=O)(C)C)C

InChI 1/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3

InChI_3D 1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1

AuxInfo 1/0/N:9,10,8,2,3,4,5,1,7,6,12,11/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;;s2;s3s4;s1s3;s4s6;s6;s7;s7;d1;s5;s2;s2;s3;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;/rC:;0,1.018,0;-1.7572,0,0;-.8786,1.5322,0;-1.7572,1.018,0;-.8638,-.5038,0;-.4473,.4988,0;-.8565,-1.5038,0;.9395,1.5661,0;.9413,-.5662,0;.8671,-.4981,0;-3.48,.7107,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;-1.9301,1.4872,0;-.3565,-1.5001,0;-1.3565,-1.5074,0;-.8529,-2.0038,0;.6346,1.9624,0;1.2445,1.1699,0;1.3358,1.8711,0;1.2456,-.1695,0;1.338,-.8705,0;.637,-.963,0;-3.8022,1.0931,0;

Duplicates DB02817

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02817.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02817.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02817.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	DJQYBVLXBVJHMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	1.3725
PSA	37.3
MR	46.7978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.26731
PM7_Total_Energy_ev	-2035.26573
PM7_Electronic_Energy_ev	-12644.87103
PM7_Dipole_Debye	1.90559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.823
PM7_LUMO_Energy_ev	0.794
PM7_COSMO_Area_square_ang	193.38
PM7_COSMO_Volue_cubic_ang	219.61
PM7_Electron_Affinity_ev	-0.794
PM7_Ionization_Energy_ev	9.823
PM7_Energy_Gap_ev	10.617
PM7_Global_Hardness_ev	5.3085
PM7_Global_Softness_ev	0.18837713101629464
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-1.327125
PM7_Electrophilicity_ev	1.9196298624846944
OPENEYE_Name	(1~{R},4~{R},5~{R})-5-hydroxy-1,7,7-trimethyl-norbornan-2-one
SMILES	C1(=O)CC2C(CC1(C2(C)C)C)O
Canonical_SMILES	O[C@@H]1C[C@@]2(C([C@H]1CC2=O)(C)C)C
InChI	1/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3
InChI_3D	1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1
AuxInfo	1/0/N:9,10,8,2,3,4,5,1,7,6,12,11/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;;s2;s3s4;s1s3;s4s6;s6;s7;s7;d1;s5;s2;s2;s3;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;/rC:;0,1.018,0;-1.7572,0,0;-.8786,1.5322,0;-1.7572,1.018,0;-.8638,-.5038,0;-.4473,.4988,0;-.8565,-1.5038,0;.9395,1.5661,0;.9413,-.5662,0;.8671,-.4981,0;-3.48,.7107,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;-1.9301,1.4872,0;-.3565,-1.5001,0;-1.3565,-1.5074,0;-.8529,-2.0038,0;.6346,1.9624,0;1.2445,1.1699,0;1.3358,1.8711,0;1.2456,-.1695,0;1.338,-.8705,0;.637,-.963,0;-3.8022,1.0931,0;
Duplicates	DB02817
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02817.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02817.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02817.sdf