CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193568 (106892)

Formula C₁₅H₂₆O

MW 222.37

InChIKey KHEHCZVHTQVPHH-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 2

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 2.88

logP 3.7775

PSA 20.23

MR 70.4188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.41419

PM7_Total_Energy_ev -2489.63219

PM7_Electronic_Energy_ev -19329.97253

PM7_Dipole_Debye 1.79081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev 1.573

PM7_COSMO_Area_square_ang 260.86

PM7_COSMO_Volue_cubic_ang 316.2

PM7_Electron_Affinity_ev -1.573

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 10.276

PM7_Global_Hardness_ev 5.138

PM7_Global_Softness_ev 0.1946282600233554

PM7_Chemical_Potential_ev -3.565

PM7_Electronigativity_ev 3.565

PM7_Back_Donation_Energy_ev -1.2845

PM7_Electrophilicity_ev 1.2367871739976644

OPENEYE_Name [(5~{R},8~{R},8~{a}~{R})-2,2,4,8-tetramethyl-3,5,6,7,8,8~{a}-hexahydro-1~{H}-azulen-5-yl]methanol

SMILES C12=C(C(CCC(C1CC(C2)(C)C)C)CO)C

Canonical_SMILES OC[C@@H]1CC[C@H]([C@@H]2C(=C1C)CC(C2)(C)C)C

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

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

AuxInfo 1/0/N:12,11,13,14,5,4,6,3,15,9,2,8,7,1,10,16/E:(3,4)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s1s6;s2s4;s5s7;s3s6;s2;s9;s10;s10;s8;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:2.1989,-.4923,0;1.4131,-1.1217,0;3.15,-.8066,0;;.4318,.9084,0;3.1582,.8139,0;2.2003,.5077,0;.434,-.9043,0;1.4123,1.1345,0;3.7428,.0008,0;1.6395,-2.0957,0;2.1931,1.7592,0;5.0491,1.1653,0;5.0374,-1.1767,0;-1.2717,-1.2955,0;-2.2464,-1.5191,0;3.5818,-1.0588,0;2.9443,-1.2624,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;.4302,1.4084,0;2.957,1.2716,0;3.5924,1.0618,0;1.7498,.2908,0;.4357,-1.4043,0;1.1945,1.5846,0;2.1265,-1.9825,0;1.7528,-2.5827,0;1.1525,-2.2089,0;1.8808,2.1496,0;2.5055,1.3688,0;2.5836,2.0716,0;5.3818,.7921,0;4.7164,1.5385,0;5.4224,1.498,0;5.3739,-.8068,0;4.701,-1.5466,0;5.4073,-1.5131,0;-1.3835,-.8082,0;-1.1599,-1.7829,0;-2.5869,-1.153,0;

Duplicates ChEBI193568

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193568.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193568.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193568.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	KHEHCZVHTQVPHH-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	2
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	2.88
logP	3.7775
PSA	20.23
MR	70.4188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.41419
PM7_Total_Energy_ev	-2489.63219
PM7_Electronic_Energy_ev	-19329.97253
PM7_Dipole_Debye	1.79081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	1.573
PM7_COSMO_Area_square_ang	260.86
PM7_COSMO_Volue_cubic_ang	316.2
PM7_Electron_Affinity_ev	-1.573
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	10.276
PM7_Global_Hardness_ev	5.138
PM7_Global_Softness_ev	0.1946282600233554
PM7_Chemical_Potential_ev	-3.565
PM7_Electronigativity_ev	3.565
PM7_Back_Donation_Energy_ev	-1.2845
PM7_Electrophilicity_ev	1.2367871739976644
OPENEYE_Name	[(5~{R},8~{R},8~{a}~{R})-2,2,4,8-tetramethyl-3,5,6,7,8,8~{a}-hexahydro-1~{H}-azulen-5-yl]methanol
SMILES	C12=C(C(CCC(C1CC(C2)(C)C)C)CO)C
Canonical_SMILES	OC[C@@H]1CC[C@H]([C@@H]2C(=C1C)CC(C2)(C)C)C
InChI	1/C15H26O/c1-10-5-6-12(9-16)11(2)14-8-15(3,4)7-13(10)14/h10,12-13,16H,5-9H2,1-4H3
InChI_3D	1S/C15H26O/c1-10-5-6-12(9-16)11(2)14-8-15(3,4)7-13(10)14/h10,12-13,16H,5-9H2,1-4H3/t10-,12+,13-/m1/s1
AuxInfo	1/0/N:12,11,13,14,5,4,6,3,15,9,2,8,7,1,10,16/E:(3,4)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s1s6;s2s4;s5s7;s3s6;s2;s9;s10;s10;s8;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:2.1989,-.4923,0;1.4131,-1.1217,0;3.15,-.8066,0;;.4318,.9084,0;3.1582,.8139,0;2.2003,.5077,0;.434,-.9043,0;1.4123,1.1345,0;3.7428,.0008,0;1.6395,-2.0957,0;2.1931,1.7592,0;5.0491,1.1653,0;5.0374,-1.1767,0;-1.2717,-1.2955,0;-2.2464,-1.5191,0;3.5818,-1.0588,0;2.9443,-1.2624,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;.4302,1.4084,0;2.957,1.2716,0;3.5924,1.0618,0;1.7498,.2908,0;.4357,-1.4043,0;1.1945,1.5846,0;2.1265,-1.9825,0;1.7528,-2.5827,0;1.1525,-2.2089,0;1.8808,2.1496,0;2.5055,1.3688,0;2.5836,2.0716,0;5.3818,.7921,0;4.7164,1.5385,0;5.4224,1.498,0;5.3739,-.8068,0;4.701,-1.5466,0;5.4073,-1.5131,0;-1.3835,-.8082,0;-1.1599,-1.7829,0;-2.5869,-1.153,0;
Duplicates	ChEBI193568
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193568.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193568.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193568.sdf