CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191537 (105329)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey VWQSEENZNJRXDR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 2.9871

PSA 29.46

MR 70.1998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.00084

PM7_Total_Energy_ev -2785.4626

PM7_Electronic_Energy_ev -22177.16665

PM7_Dipole_Debye 1.95911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev 2.627

PM7_COSMO_Area_square_ang 266.97

PM7_COSMO_Volue_cubic_ang 322.19

PM7_Electron_Affinity_ev -2.627

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 12.149

PM7_Global_Hardness_ev 6.0745

PM7_Global_Softness_ev 0.1646226026833484

PM7_Chemical_Potential_ev -3.4475

PM7_Electronigativity_ev 3.4475

PM7_Back_Donation_Energy_ev -1.518625

PM7_Electrophilicity_ev 0.9782909087167668

OPENEYE_Name (1~{R},2~{R},3~{R},5~{R},6~{R},8~{S})-8-isopropyl-1,5-dimethyl-11-oxatricyclo[6.2.1.0^{2,6}]undecan-3-ol

SMILES C1CC2(C3C(CC1(O2)C(C)C)C(CC3O)C)C

Canonical_SMILES C[C@@H]1C[C@H]([C@H]2[C@@H]1C[C@@]1(CC[C@]2(O1)C)C(C)C)O

InChI 1/C15H26O2/c1-9(2)15-6-5-14(4,17-15)13-11(8-15)10(3)7-12(13)16/h9-13,16H,5-8H2,1-4H3

InChI_3D 1S/C15H26O2/c1-9(2)15-6-5-14(4,17-15)13-11(8-15)10(3)7-12(13)16/h9-13,16H,5-8H2,1-4H3/t10-,11-,12-,13-,14-,15+/m1/s1

AuxInfo 1/0/N:13,14,11,12,2,1,4,3,15,7,5,8,6,10,9,17,16/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s5;s4s5;s4s6;s1s3;s2s6;s7;s10;;;s9s13s14;s9s10;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:-3.5344,1.7069,0;-3.5394,.7023,0;-1.586,2.0682,0;;-1.0879,1.2011,0;-1.586,.3323,0;-.1078,.9957,0;-.9137,-.41,0;-2.5906,2.0682,0;-2.5961,.3323,0;.07,2.7366,0;-2.7819,-.6503,0;-3.8921,3.6073,0;-3.0905,4.7724,0;-2.9087,3.789,0;-1.9909,1.1408,0;-.0343,-1.923,0;-4.0309,1.6478,0;-3.6543,2.1923,0;-3.6635,.2179,0;-4.0353,.7661,0;-1.6725,2.5607,0;-1.1159,2.2385,0;.4888,.1054,0;.1559,-.4751,0;-.7941,1.6057,0;-1.0889,.386,0;.3922,.9972,0;-1.3173,-.7051,0;-.4274,2.7874,0;.5674,2.6858,0;.1208,3.2341,0;-2.2906,-.7432,0;-2.8748,-1.1416,0;-3.2732,-.5574,0;-3.983,4.0989,0;-3.8012,3.1156,0;-4.3837,3.5164,0;-2.5988,4.8633,0;-3.5822,4.6815,0;-3.1814,5.264,0;-2.4171,3.8799,0;-.283,-2.3567,0;

Duplicates ChEBI191537

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191537.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191537.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191537.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	VWQSEENZNJRXDR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	2.9871
PSA	29.46
MR	70.1998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.00084
PM7_Total_Energy_ev	-2785.4626
PM7_Electronic_Energy_ev	-22177.16665
PM7_Dipole_Debye	1.95911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	2.627
PM7_COSMO_Area_square_ang	266.97
PM7_COSMO_Volue_cubic_ang	322.19
PM7_Electron_Affinity_ev	-2.627
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	12.149
PM7_Global_Hardness_ev	6.0745
PM7_Global_Softness_ev	0.1646226026833484
PM7_Chemical_Potential_ev	-3.4475
PM7_Electronigativity_ev	3.4475
PM7_Back_Donation_Energy_ev	-1.518625
PM7_Electrophilicity_ev	0.9782909087167668
OPENEYE_Name	(1~{R},2~{R},3~{R},5~{R},6~{R},8~{S})-8-isopropyl-1,5-dimethyl-11-oxatricyclo[6.2.1.0^{2,6}]undecan-3-ol
SMILES	C1CC2(C3C(CC1(O2)C(C)C)C(CC3O)C)C
Canonical_SMILES	C[C@@H]1C[C@H]([C@H]2[C@@H]1C[C@@]1(CC[C@]2(O1)C)C(C)C)O
InChI	1/C15H26O2/c1-9(2)15-6-5-14(4,17-15)13-11(8-15)10(3)7-12(13)16/h9-13,16H,5-8H2,1-4H3
InChI_3D	1S/C15H26O2/c1-9(2)15-6-5-14(4,17-15)13-11(8-15)10(3)7-12(13)16/h9-13,16H,5-8H2,1-4H3/t10-,11-,12-,13-,14-,15+/m1/s1
AuxInfo	1/0/N:13,14,11,12,2,1,4,3,15,7,5,8,6,10,9,17,16/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s5;s4s5;s4s6;s1s3;s2s6;s7;s10;;;s9s13s14;s9s10;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:-3.5344,1.7069,0;-3.5394,.7023,0;-1.586,2.0682,0;;-1.0879,1.2011,0;-1.586,.3323,0;-.1078,.9957,0;-.9137,-.41,0;-2.5906,2.0682,0;-2.5961,.3323,0;.07,2.7366,0;-2.7819,-.6503,0;-3.8921,3.6073,0;-3.0905,4.7724,0;-2.9087,3.789,0;-1.9909,1.1408,0;-.0343,-1.923,0;-4.0309,1.6478,0;-3.6543,2.1923,0;-3.6635,.2179,0;-4.0353,.7661,0;-1.6725,2.5607,0;-1.1159,2.2385,0;.4888,.1054,0;.1559,-.4751,0;-.7941,1.6057,0;-1.0889,.386,0;.3922,.9972,0;-1.3173,-.7051,0;-.4274,2.7874,0;.5674,2.6858,0;.1208,3.2341,0;-2.2906,-.7432,0;-2.8748,-1.1416,0;-3.2732,-.5574,0;-3.983,4.0989,0;-3.8012,3.1156,0;-4.3837,3.5164,0;-2.5988,4.8633,0;-3.5822,4.6815,0;-3.1814,5.264,0;-2.4171,3.8799,0;-.283,-2.3567,0;
Duplicates	ChEBI191537
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191537.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191537.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191537.sdf