CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01744 (1976)

Formula C₁₀H₁₆O

MW 152.24

InChIKey DSSYKIVIOFKYAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.4017

PSA 17.07

MR 45.636

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.49363

PM7_Total_Energy_ev -1740.04888

PM7_Electronic_Energy_ev -10807.34991

PM7_Dipole_Debye 3.42435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev 0.984

PM7_COSMO_Area_square_ang 185.46

PM7_COSMO_Volue_cubic_ang 208.87

PM7_Electron_Affinity_ev -0.984

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 10.654

PM7_Global_Hardness_ev 5.327

PM7_Global_Softness_ev 0.18772292096865026

PM7_Chemical_Potential_ev -4.343

PM7_Electronigativity_ev 4.343

PM7_Back_Donation_Energy_ev -1.33175

PM7_Electrophilicity_ev 1.7703819222827106

OPENEYE_Name (1~{R},4~{R})-1,7,7-trimethylnorbornan-2-one

SMILES C1(=O)CC2CCC1(C2(C)C)C

Canonical_SMILES O=C1C[C@@H]2C([C@@]1(C)CC2)(C)C

InChI 1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3

InChI_3D 1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1

AuxInfo 1/0/N:9,10,8,3,4,2,5,1,7,6,11/E:(1,2)/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s1s4;s5s6;s6;s7;s7;d1;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:0,1.018,0;;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;.8675,1.5154,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.2445,1.1699,0;1.3358,1.8711,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;

Duplicates DB01744;DB11345;DB14156

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01744.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01744.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01744.sdf

Formula	C₁₀H₁₆O
MW	152.24
InChIKey	DSSYKIVIOFKYAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.4017
PSA	17.07
MR	45.636
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.49363
PM7_Total_Energy_ev	-1740.04888
PM7_Electronic_Energy_ev	-10807.34991
PM7_Dipole_Debye	3.42435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	0.984
PM7_COSMO_Area_square_ang	185.46
PM7_COSMO_Volue_cubic_ang	208.87
PM7_Electron_Affinity_ev	-0.984
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	10.654
PM7_Global_Hardness_ev	5.327
PM7_Global_Softness_ev	0.18772292096865026
PM7_Chemical_Potential_ev	-4.343
PM7_Electronigativity_ev	4.343
PM7_Back_Donation_Energy_ev	-1.33175
PM7_Electrophilicity_ev	1.7703819222827106
OPENEYE_Name	(1~{R},4~{R})-1,7,7-trimethylnorbornan-2-one
SMILES	C1(=O)CC2CCC1(C2(C)C)C
Canonical_SMILES	O=C1C[C@@H]2C([C@@]1(C)CC2)(C)C
InChI	1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3
InChI_3D	1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
AuxInfo	1/0/N:9,10,8,3,4,2,5,1,7,6,11/E:(1,2)/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s1s4;s5s6;s6;s7;s7;d1;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:0,1.018,0;;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;.8675,1.5154,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.2445,1.1699,0;1.3358,1.8711,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;
Duplicates	DB01744;DB11345;DB14156
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01744.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01744.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01744.sdf