CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7940_t0 (3554)

Formula C₁₅H₂₆O

MW 222.37

InChIKey GGHMUJBZYLPWFD-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 -87.4703

PM7_Total_Energy_ev -2490.00284

PM7_Electronic_Energy_ev -20494.79806

PM7_Dipole_Debye 1.74956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.779

PM7_LUMO_Energy_ev 3.075

PM7_COSMO_Area_square_ang 241.69

PM7_COSMO_Volue_cubic_ang 303.54

PM7_Electron_Affinity_ev -3.075

PM7_Ionization_Energy_ev 9.779

PM7_Energy_Gap_ev 12.854

PM7_Global_Hardness_ev 6.427

PM7_Global_Softness_ev 0.1555935895441108

PM7_Chemical_Potential_ev -3.352

PM7_Electronigativity_ev 3.352

PM7_Back_Donation_Energy_ev -1.60675

PM7_Electrophilicity_ev 0.8741173175665162

OPENEYE_Name (1~{R},3~{R},6~{S},7~{S},8~{S})-2,2,6,8-tetramethyltricyclo[5.3.1.0^{3,8}]undecan-3-ol

SMILES C1CC2(C3CC1C(C2(CCC3C)O)(C)C)C

Canonical_SMILES C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O

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

InChI_3D 1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1

AuxInfo 1/0/N:12,14,15,13,2,1,3,4,5,8,6,7,11,9,10,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1s5;s5;s2s7;s3s7;s4s9;s6s10;s8;s9;s11;s11;s10;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:;1,3.4641,0;-.5,-.866,0;1.5,2.5981,0;1.5,-.866,0;1,0,0;1,-1.7321,0;0,3.4641,0;0,-1.7321,0;1,1.7321,0;1.5,.866,0;-.9397,3.8061,0;.875,-3.2476,0;2.8406,1.9909,0;2.8406,-.2589,0;.5,2.5981,0;-.4698,.171,0;.0868,.4924,0;.9132,3.9565,0;1.4698,3.6351,0;-.883,-1.1874,0;-.883,-.5446,0;1.883,2.9195,0;1.883,2.2767,0;1.883,-.5446,0;1.883,-1.1874,0;1.5,0,0;.75,-1.299,0;.0868,3.9565,0;-.7687,4.276,0;-1.1107,3.3363,0;-1.4095,3.9771,0;.442,-3.4976,0;1.308,-2.9976,0;1.125,-3.6806,0;3.162,1.6079,0;3.2236,2.3123,0;2.5192,2.3739,0;3.162,.1242,0;2.5192,-.6419,0;3.2236,-.5802,0;0,2.5981,0;

Duplicates ChEBI7940_t0;ChEBI7940_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7940_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7940_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7940_t0.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	GGHMUJBZYLPWFD-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	-87.4703
PM7_Total_Energy_ev	-2490.00284
PM7_Electronic_Energy_ev	-20494.79806
PM7_Dipole_Debye	1.74956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.779
PM7_LUMO_Energy_ev	3.075
PM7_COSMO_Area_square_ang	241.69
PM7_COSMO_Volue_cubic_ang	303.54
PM7_Electron_Affinity_ev	-3.075
PM7_Ionization_Energy_ev	9.779
PM7_Energy_Gap_ev	12.854
PM7_Global_Hardness_ev	6.427
PM7_Global_Softness_ev	0.1555935895441108
PM7_Chemical_Potential_ev	-3.352
PM7_Electronigativity_ev	3.352
PM7_Back_Donation_Energy_ev	-1.60675
PM7_Electrophilicity_ev	0.8741173175665162
OPENEYE_Name	(1~{R},3~{R},6~{S},7~{S},8~{S})-2,2,6,8-tetramethyltricyclo[5.3.1.0^{3,8}]undecan-3-ol
SMILES	C1CC2(C3CC1C(C2(CCC3C)O)(C)C)C
Canonical_SMILES	C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O
InChI	1/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3
InChI_3D	1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1
AuxInfo	1/0/N:12,14,15,13,2,1,3,4,5,8,6,7,11,9,10,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1s5;s5;s2s7;s3s7;s4s9;s6s10;s8;s9;s11;s11;s10;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:;1,3.4641,0;-.5,-.866,0;1.5,2.5981,0;1.5,-.866,0;1,0,0;1,-1.7321,0;0,3.4641,0;0,-1.7321,0;1,1.7321,0;1.5,.866,0;-.9397,3.8061,0;.875,-3.2476,0;2.8406,1.9909,0;2.8406,-.2589,0;.5,2.5981,0;-.4698,.171,0;.0868,.4924,0;.9132,3.9565,0;1.4698,3.6351,0;-.883,-1.1874,0;-.883,-.5446,0;1.883,2.9195,0;1.883,2.2767,0;1.883,-.5446,0;1.883,-1.1874,0;1.5,0,0;.75,-1.299,0;.0868,3.9565,0;-.7687,4.276,0;-1.1107,3.3363,0;-1.4095,3.9771,0;.442,-3.4976,0;1.308,-2.9976,0;1.125,-3.6806,0;3.162,1.6079,0;3.2236,2.3123,0;2.5192,2.3739,0;3.162,.1242,0;2.5192,-.6419,0;3.2236,-.5802,0;0,2.5981,0;
Duplicates	ChEBI7940_t0;ChEBI7940_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7940_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7940_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7940_t0.sdf