CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10217 (4682)

Formula C₁₅H₂₆O

MW 222.37

InChIKey SVURIXNDRWRAFU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

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 4.01

logP 3.6098

PSA 20.23

MR 68.5568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.20868

PM7_Total_Energy_ev -2490.05743

PM7_Electronic_Energy_ev -20108.47296

PM7_Dipole_Debye 1.86648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.102

PM7_LUMO_Energy_ev 2.997

PM7_COSMO_Area_square_ang 249.14

PM7_COSMO_Volue_cubic_ang 307.55

PM7_Electron_Affinity_ev -2.997

PM7_Ionization_Energy_ev 10.102

PM7_Energy_Gap_ev 13.099

PM7_Global_Hardness_ev 6.5495

PM7_Global_Softness_ev 0.15268341094740057

PM7_Chemical_Potential_ev -3.5525

PM7_Electronigativity_ev 3.5525

PM7_Back_Donation_Energy_ev -1.637375

PM7_Electrophilicity_ev 0.9634518856401252

OPENEYE_Name (1~{S},2~{R},5~{S},7~{R},8~{R})-2,6,6,8-tetramethyltricyclo[5.3.1.0^{1,5}]undecan-8-ol

SMILES C1CC(C23C1C(C(C2)C(CC3)(C)O)(C)C)C

Canonical_SMILES C[C@@H]1CC[C@@H]2[C@@]31CC[C@@]([C@H](C3)C2(C)C)(C)O

InChI 1/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3

InChI_3D 1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1

AuxInfo 1/0/N:12,13,14,15,2,1,4,3,5,8,6,7,10,11,9,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s1;s5;s2;s3s5s6s8;s6s7;s4s7;s8;s10;s10;s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:-3.0922,-1.2713,0;-2.5504,-2.1286,0;-.4994,-.8708,0;;-.9017,-.0569,0;-2.4442,-.491,0;-1.5019,.8712,0;-1.5676,-1.8782,0;-1.5019,-.8662,0;-2.436,.5089,0;-.4965,.8712,0;-1.3152,-3.6099,0;-4.1739,.3031,0;-2.8587,2.2071,0;-.7972,2.5952,0;1.1502,1.4636,0;-3.4846,-1.5811,0;-3.4414,-.9134,0;-2.377,-2.5976,0;-2.9987,-2.3501,0;-.0295,-1.0416,0;-.5873,-1.363,0;.3839,.3203,0;.383,-.3214,0;-.5172,.2628,0;-.5385,-.4005,0;-2.9138,-.3193,0;-1.5939,1.3627,0;-1.068,-1.8582,0;-.8205,-3.5378,0;-1.81,-3.682,0;-1.2431,-4.1047,0;-4.1151,-.1934,0;-4.2327,.7996,0;-4.6704,.2443,0;-2.3735,2.3279,0;-3.3439,2.0863,0;-2.9794,2.6923,0;-1.2897,2.5093,0;-.3046,2.6811,0;-.8831,3.0877,0;1.2388,1.9557,0;

Duplicates ChEBI10217;ChEBI52226;ChEBI81598

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10217.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10217.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10217.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	SVURIXNDRWRAFU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
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	4.01
logP	3.6098
PSA	20.23
MR	68.5568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.20868
PM7_Total_Energy_ev	-2490.05743
PM7_Electronic_Energy_ev	-20108.47296
PM7_Dipole_Debye	1.86648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.102
PM7_LUMO_Energy_ev	2.997
PM7_COSMO_Area_square_ang	249.14
PM7_COSMO_Volue_cubic_ang	307.55
PM7_Electron_Affinity_ev	-2.997
PM7_Ionization_Energy_ev	10.102
PM7_Energy_Gap_ev	13.099
PM7_Global_Hardness_ev	6.5495
PM7_Global_Softness_ev	0.15268341094740057
PM7_Chemical_Potential_ev	-3.5525
PM7_Electronigativity_ev	3.5525
PM7_Back_Donation_Energy_ev	-1.637375
PM7_Electrophilicity_ev	0.9634518856401252
OPENEYE_Name	(1~{S},2~{R},5~{S},7~{R},8~{R})-2,6,6,8-tetramethyltricyclo[5.3.1.0^{1,5}]undecan-8-ol
SMILES	C1CC(C23C1C(C(C2)C(CC3)(C)O)(C)C)C
Canonical_SMILES	C[C@@H]1CC[C@@H]2[C@@]31CC[C@@]([C@H](C3)C2(C)C)(C)O
InChI	1/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3
InChI_3D	1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1
AuxInfo	1/0/N:12,13,14,15,2,1,4,3,5,8,6,7,10,11,9,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s1;s5;s2;s3s5s6s8;s6s7;s4s7;s8;s10;s10;s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:-3.0922,-1.2713,0;-2.5504,-2.1286,0;-.4994,-.8708,0;;-.9017,-.0569,0;-2.4442,-.491,0;-1.5019,.8712,0;-1.5676,-1.8782,0;-1.5019,-.8662,0;-2.436,.5089,0;-.4965,.8712,0;-1.3152,-3.6099,0;-4.1739,.3031,0;-2.8587,2.2071,0;-.7972,2.5952,0;1.1502,1.4636,0;-3.4846,-1.5811,0;-3.4414,-.9134,0;-2.377,-2.5976,0;-2.9987,-2.3501,0;-.0295,-1.0416,0;-.5873,-1.363,0;.3839,.3203,0;.383,-.3214,0;-.5172,.2628,0;-.5385,-.4005,0;-2.9138,-.3193,0;-1.5939,1.3627,0;-1.068,-1.8582,0;-.8205,-3.5378,0;-1.81,-3.682,0;-1.2431,-4.1047,0;-4.1151,-.1934,0;-4.2327,.7996,0;-4.6704,.2443,0;-2.3735,2.3279,0;-3.3439,2.0863,0;-2.9794,2.6923,0;-1.2897,2.5093,0;-.3046,2.6811,0;-.8831,3.0877,0;1.2388,1.9557,0;
Duplicates	ChEBI10217;ChEBI52226;ChEBI81598
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10217.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10217.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10217.sdf