CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10278 (4694)

Formula C₁₅H₂₆O

MW 222.37

InChIKey FCSRUSQUAVXUKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 2

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 3.46

logP 3.92

PSA 20.23

MR 70.4568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.01616

PM7_Total_Energy_ev -2489.94452

PM7_Electronic_Energy_ev -19231.32212

PM7_Dipole_Debye 2.32117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev 1.517

PM7_COSMO_Area_square_ang 264.91

PM7_COSMO_Volue_cubic_ang 315.7

PM7_Electron_Affinity_ev -1.517

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 10.499

PM7_Global_Hardness_ev 5.2495

PM7_Global_Softness_ev 0.1904943327935994

PM7_Chemical_Potential_ev -3.7325

PM7_Electronigativity_ev 3.7325

PM7_Back_Donation_Energy_ev -1.312375

PM7_Electrophilicity_ev 1.3269412563101248

OPENEYE_Name 2-[(2~{R},4~{a}~{R},8~{a}~{R})-4~{a},8-dimethyl-2,3,4,5,6,8~{a}-hexahydro-1~{H}-naphthalen-2-yl]propan-2-ol

SMILES C1=C(C2CC(CCC2(CC1)C)C(C)(C)O)C

Canonical_SMILES CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C

InChI 1/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3

InChI_3D 1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m1/s1

AuxInfo 1/0/N:11,13,14,12,3,1,5,4,6,7,2,9,8,15,10,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;;s2s7;s5s7;s4s6s8;s2;s10;;;s9s13s14;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/rC:0,-1.0057,0;.8679,-1.5035,0;;.8679,.5078,0;3.4735,.0022,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7371,-1.0057,0;3.4748,-1.0035,0;1.7358,0,0;.8676,-2.5035,0;2.6037,-.4968,0;5.3721,-1.6838,0;6.1829,-.525,0;5.1981,-.699,0;5.0241,.2857,0;-.4327,-1.2563,0;-.4922,-.0878,0;-.1728,.4692,0;.5458,.8902,0;1.19,.8902,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;1.3044,-.7552,0;3.6455,-1.4734,0;.3676,-2.5033,0;1.3676,-2.5037,0;.8674,-3.0035,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;4.8797,-1.7708,0;5.8645,-1.5968,0;5.4591,-2.1761,0;6.2699,-1.0174,0;6.0959,-.0326,0;6.6752,-.438,0;5.407,.6073,0;

Duplicates ChEBI10278;ChEBI138040;ChEBI157730_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10278.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10278.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10278.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	FCSRUSQUAVXUKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	2
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	3.46
logP	3.92
PSA	20.23
MR	70.4568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.01616
PM7_Total_Energy_ev	-2489.94452
PM7_Electronic_Energy_ev	-19231.32212
PM7_Dipole_Debye	2.32117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	1.517
PM7_COSMO_Area_square_ang	264.91
PM7_COSMO_Volue_cubic_ang	315.7
PM7_Electron_Affinity_ev	-1.517
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	10.499
PM7_Global_Hardness_ev	5.2495
PM7_Global_Softness_ev	0.1904943327935994
PM7_Chemical_Potential_ev	-3.7325
PM7_Electronigativity_ev	3.7325
PM7_Back_Donation_Energy_ev	-1.312375
PM7_Electrophilicity_ev	1.3269412563101248
OPENEYE_Name	2-[(2~{R},4~{a}~{R},8~{a}~{R})-4~{a},8-dimethyl-2,3,4,5,6,8~{a}-hexahydro-1~{H}-naphthalen-2-yl]propan-2-ol
SMILES	C1=C(C2CC(CCC2(CC1)C)C(C)(C)O)C
Canonical_SMILES	CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C
InChI	1/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3
InChI_3D	1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m1/s1
AuxInfo	1/0/N:11,13,14,12,3,1,5,4,6,7,2,9,8,15,10,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;;s2s7;s5s7;s4s6s8;s2;s10;;;s9s13s14;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/rC:0,-1.0057,0;.8679,-1.5035,0;;.8679,.5078,0;3.4735,.0022,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7371,-1.0057,0;3.4748,-1.0035,0;1.7358,0,0;.8676,-2.5035,0;2.6037,-.4968,0;5.3721,-1.6838,0;6.1829,-.525,0;5.1981,-.699,0;5.0241,.2857,0;-.4327,-1.2563,0;-.4922,-.0878,0;-.1728,.4692,0;.5458,.8902,0;1.19,.8902,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;1.3044,-.7552,0;3.6455,-1.4734,0;.3676,-2.5033,0;1.3676,-2.5037,0;.8674,-3.0035,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;4.8797,-1.7708,0;5.8645,-1.5968,0;5.4591,-2.1761,0;6.2699,-1.0174,0;6.0959,-.0326,0;6.6752,-.438,0;5.407,.6073,0;
Duplicates	ChEBI10278;ChEBI138040;ChEBI157730_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10278.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10278.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10278.sdf