CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02906 (3184)

Formula C₁₀H₁₈O₃

MW 186.25

InChIKey KAXFPJKKGITBPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 0.9385

PSA 57.53

MR 50.3336

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.0766

PM7_Total_Energy_ev -2358.22187

PM7_Electronic_Energy_ev -14414.4487

PM7_Dipole_Debye 1.84228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.936

PM7_LUMO_Energy_ev 0.818

PM7_COSMO_Area_square_ang 221.16

PM7_COSMO_Volue_cubic_ang 247.05

PM7_Electron_Affinity_ev -0.818

PM7_Ionization_Energy_ev 9.936

PM7_Energy_Gap_ev 10.754

PM7_Global_Hardness_ev 5.377

PM7_Global_Softness_ev 0.1859773107680863

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -1.34425

PM7_Electrophilicity_ev 1.9327209410451924

OPENEYE_Name (2~{S},4~{R})-4-(2,2-dihydroxyethyl)-2,3,3-trimethyl-cyclopentanone

SMILES C1(=O)CC(C(C1C)(C)C)CC(O)O

Canonical_SMILES OC(C[C@@H]1CC(=O)[C@H](C1(C)C)C)O

InChI 1/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3

InChI_3D 1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1

AuxInfo 1/0/N:6,7,8,2,9,3,4,1,10,5,11,12,13/E:(2,3)(12,13)/rA:31cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s5;s5;s4;s9;d1;s10;s10;s2;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;s13;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-.82,-1.7406,0;-2.9071,.2411,0;-2.185,2.4662,0;.6691,2.8442,0;1.3376,3.5879,0;.5869,-.8097,0;2.0813,2.9194,0;2.006,4.3316,0;.5621,1.3847,0;.7681,.7478,0;-1.4907,-.1031,0;-.8361,1.9134,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.7682,-2.2379,0;-3.1101,.698,0;-2.704,-.2158,0;-3.364,.038,0;-2.6177,2.2156,0;-1.7524,2.7168,0;-2.4356,2.8989,0;1.041,2.5099,0;.2972,3.1784,0;.9657,3.9221,0;2.5567,3.0744,0;2.4952,4.2281,0;

Duplicates DB02906

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02906.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02906.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02906.sdf

Formula	C₁₀H₁₈O₃
MW	186.25
InChIKey	KAXFPJKKGITBPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	0.9385
PSA	57.53
MR	50.3336
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.0766
PM7_Total_Energy_ev	-2358.22187
PM7_Electronic_Energy_ev	-14414.4487
PM7_Dipole_Debye	1.84228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.936
PM7_LUMO_Energy_ev	0.818
PM7_COSMO_Area_square_ang	221.16
PM7_COSMO_Volue_cubic_ang	247.05
PM7_Electron_Affinity_ev	-0.818
PM7_Ionization_Energy_ev	9.936
PM7_Energy_Gap_ev	10.754
PM7_Global_Hardness_ev	5.377
PM7_Global_Softness_ev	0.1859773107680863
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-1.34425
PM7_Electrophilicity_ev	1.9327209410451924
OPENEYE_Name	(2~{S},4~{R})-4-(2,2-dihydroxyethyl)-2,3,3-trimethyl-cyclopentanone
SMILES	C1(=O)CC(C(C1C)(C)C)CC(O)O
Canonical_SMILES	OC(C[C@@H]1CC(=O)[C@H](C1(C)C)C)O
InChI	1/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3
InChI_3D	1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1
AuxInfo	1/0/N:6,7,8,2,9,3,4,1,10,5,11,12,13/E:(2,3)(12,13)/rA:31cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s5;s5;s4;s9;d1;s10;s10;s2;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;s13;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-.82,-1.7406,0;-2.9071,.2411,0;-2.185,2.4662,0;.6691,2.8442,0;1.3376,3.5879,0;.5869,-.8097,0;2.0813,2.9194,0;2.006,4.3316,0;.5621,1.3847,0;.7681,.7478,0;-1.4907,-.1031,0;-.8361,1.9134,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.7682,-2.2379,0;-3.1101,.698,0;-2.704,-.2158,0;-3.364,.038,0;-2.6177,2.2156,0;-1.7524,2.7168,0;-2.4356,2.8989,0;1.041,2.5099,0;.2972,3.1784,0;.9657,3.9221,0;2.5567,3.0744,0;2.4952,4.2281,0;
Duplicates	DB02906
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02906.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02906.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02906.sdf