CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15405 (4932)

Formula C₁₀H₁₈O

MW 154.25

InChIKey IAIHUHQCLTYTSF-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 -65.91825

PM7_Total_Energy_ev -1767.14485

PM7_Electronic_Energy_ev -11361.79626

PM7_Dipole_Debye 1.69932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.046

PM7_LUMO_Energy_ev 3.049

PM7_COSMO_Area_square_ang 190.66

PM7_COSMO_Volue_cubic_ang 215.42

PM7_Electron_Affinity_ev -3.049

PM7_Ionization_Energy_ev 10.046

PM7_Energy_Gap_ev 13.095

PM7_Global_Hardness_ev 6.5475

PM7_Global_Softness_ev 0.15273004963726614

PM7_Chemical_Potential_ev -3.4985

PM7_Electronigativity_ev 3.4985

PM7_Back_Donation_Energy_ev -1.636875

PM7_Electrophilicity_ev 0.9346698930889653

OPENEYE_Name (1~{S},2~{S},4~{R})-1,3,3-trimethylnorbornan-2-ol

SMILES C1CC2(CC1C(C2O)(C)C)C

Canonical_SMILES O[C@H]1[C@@]2(C)CC[C@@H](C1(C)C)C2

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

InChI_3D 1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1

AuxInfo 1/0/N:9,10,8,1,2,3,4,5,7,6,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;;s2s3s5;s4s5;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;;-.4473,.4988,0;-.8786,1.5322,0;-1.7572,0,0;-.8638,-.5038,0;-1.7572,1.018,0;-.8565,-1.5038,0;-3.48,.7107,0;-2.1029,1.9563,0;-2.3446,-1.6485,0;.1729,1.4872,0;.4922,.9302,0;.4923,.0875,0;.1724,-.4693,0;-.0511,.8038,0;-.0506,.1945,0;-.8786,2.0322,0;-2.2499,.0852,0;-.3565,-1.5001,0;-1.3565,-1.5074,0;-.8529,-2.0038,0;-3.5678,1.203,0;-3.3922,.2185,0;-3.9722,.6229,0;-1.6337,2.1292,0;-2.5721,1.7835,0;-2.2758,2.4255,0;-2.8364,-1.7386,0;

Duplicates ChEBI15405

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15405.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15405.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15405.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	IAIHUHQCLTYTSF-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	-65.91825
PM7_Total_Energy_ev	-1767.14485
PM7_Electronic_Energy_ev	-11361.79626
PM7_Dipole_Debye	1.69932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.046
PM7_LUMO_Energy_ev	3.049
PM7_COSMO_Area_square_ang	190.66
PM7_COSMO_Volue_cubic_ang	215.42
PM7_Electron_Affinity_ev	-3.049
PM7_Ionization_Energy_ev	10.046
PM7_Energy_Gap_ev	13.095
PM7_Global_Hardness_ev	6.5475
PM7_Global_Softness_ev	0.15273004963726614
PM7_Chemical_Potential_ev	-3.4985
PM7_Electronigativity_ev	3.4985
PM7_Back_Donation_Energy_ev	-1.636875
PM7_Electrophilicity_ev	0.9346698930889653
OPENEYE_Name	(1~{S},2~{S},4~{R})-1,3,3-trimethylnorbornan-2-ol
SMILES	C1CC2(CC1C(C2O)(C)C)C
Canonical_SMILES	O[C@H]1[C@@]2(C)CC[C@@H](C1(C)C)C2
InChI	1/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3
InChI_3D	1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1
AuxInfo	1/0/N:9,10,8,1,2,3,4,5,7,6,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;;s2s3s5;s4s5;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;;-.4473,.4988,0;-.8786,1.5322,0;-1.7572,0,0;-.8638,-.5038,0;-1.7572,1.018,0;-.8565,-1.5038,0;-3.48,.7107,0;-2.1029,1.9563,0;-2.3446,-1.6485,0;.1729,1.4872,0;.4922,.9302,0;.4923,.0875,0;.1724,-.4693,0;-.0511,.8038,0;-.0506,.1945,0;-.8786,2.0322,0;-2.2499,.0852,0;-.3565,-1.5001,0;-1.3565,-1.5074,0;-.8529,-2.0038,0;-3.5678,1.203,0;-3.3922,.2185,0;-3.9722,.6229,0;-1.6337,2.1292,0;-2.5721,1.7835,0;-2.2758,2.4255,0;-2.8364,-1.7386,0;
Duplicates	ChEBI15405
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15405.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15405.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15405.sdf