CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11288_s0 (9101)

Formula C₁₀H₁₈O

MW 154.25

InChIKey DTGKSKDOIYIVQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 2.1935

PSA 20.23

MR 46.5978

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.1838

PM7_Total_Energy_ev -1767.11149

PM7_Electronic_Energy_ev -11411.29414

PM7_Dipole_Debye 1.5636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.244

PM7_LUMO_Energy_ev 3.036

PM7_COSMO_Area_square_ang 188.39

PM7_COSMO_Volue_cubic_ang 214.2

PM7_Electron_Affinity_ev -3.036

PM7_Ionization_Energy_ev 10.244

PM7_Energy_Gap_ev 13.28

PM7_Global_Hardness_ev 6.64

PM7_Global_Softness_ev 0.15060240963855423

PM7_Chemical_Potential_ev -3.604

PM7_Electronigativity_ev 3.604

PM7_Back_Donation_Energy_ev -1.66

PM7_Electrophilicity_ev 0.9780734939759036

OPENEYE_Name (1~{S},2~{S},4~{S})-1,7,7-trimethylnorbornan-2-ol

SMILES C1CC2(C(CC1C2(C)C)O)C

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

InChI 1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3

InChI_3D 1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1

AuxInfo 1/0/N:9,10,8,1,2,3,4,5,7,6,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2s5;s4s6;s6;s7;s7;s5;s1;s1;s2;s2;s3;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;0,1.018,0;-1.7572,0,0;-.8638,-.5038,0;-1.7572,1.018,0;-.8786,1.5322,0;-.4473,.4988,0;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;-3.48,.7107,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-1.9301,1.4872,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.3358,1.8711,0;1.2445,1.1699,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-3.8022,1.0931,0;

Duplicates DB11288_s0;DB17066

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11288_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11288_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11288_s0.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	DTGKSKDOIYIVQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	2.1935
PSA	20.23
MR	46.5978
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.1838
PM7_Total_Energy_ev	-1767.11149
PM7_Electronic_Energy_ev	-11411.29414
PM7_Dipole_Debye	1.5636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.244
PM7_LUMO_Energy_ev	3.036
PM7_COSMO_Area_square_ang	188.39
PM7_COSMO_Volue_cubic_ang	214.2
PM7_Electron_Affinity_ev	-3.036
PM7_Ionization_Energy_ev	10.244
PM7_Energy_Gap_ev	13.28
PM7_Global_Hardness_ev	6.64
PM7_Global_Softness_ev	0.15060240963855423
PM7_Chemical_Potential_ev	-3.604
PM7_Electronigativity_ev	3.604
PM7_Back_Donation_Energy_ev	-1.66
PM7_Electrophilicity_ev	0.9780734939759036
OPENEYE_Name	(1~{S},2~{S},4~{S})-1,7,7-trimethylnorbornan-2-ol
SMILES	C1CC2(C(CC1C2(C)C)O)C
Canonical_SMILES	O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C
InChI	1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3
InChI_3D	1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1
AuxInfo	1/0/N:9,10,8,1,2,3,4,5,7,6,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2s5;s4s6;s6;s7;s7;s5;s1;s1;s2;s2;s3;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;0,1.018,0;-1.7572,0,0;-.8638,-.5038,0;-1.7572,1.018,0;-.8786,1.5322,0;-.4473,.4988,0;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;-3.48,.7107,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-1.9301,1.4872,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.3358,1.8711,0;1.2445,1.1699,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-3.8022,1.0931,0;
Duplicates	DB11288_s0;DB17066
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11288_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11288_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11288_s0.sdf