CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177745_s0 (94007)

Formula C₁₅H₂₆O

MW 222.37

InChIKey VZJHQHUOVIDRCF-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 2

Unbranched_Chain 2

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 3.83

logP 3.4673

PSA 20.23

MR 68.5188

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.69681

PM7_Total_Energy_ev -2484.49682

PM7_Electronic_Energy_ev -20084.10043

PM7_Dipole_Debye 1.48964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev 2.864

PM7_COSMO_Area_square_ang 246.61

PM7_COSMO_Volue_cubic_ang 305.2

PM7_Electron_Affinity_ev -2.864

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 12.153

PM7_Global_Hardness_ev 6.0765

PM7_Global_Softness_ev 0.16456841932033242

PM7_Chemical_Potential_ev -3.2125

PM7_Electronigativity_ev 3.2125

PM7_Back_Donation_Energy_ev -1.519125

PM7_Electrophilicity_ev 0.8491859006006748

OPENEYE_Name [(1~{S},2~{R},7~{S},8~{R},9~{R})-3,3,7-trimethyl-8-tricyclo[5.4.0.0^{2,9}]undecanyl]methanol

SMILES C1CC2(C3CCC(C3C(C1)(C)C)C2CO)C

Canonical_SMILES OC[C@@H]1[C@@H]2CC[C@@H]3[C@]1(C)CCCC([C@H]23)(C)C

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

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

AuxInfo 1/0/N:13,14,12,1,2,3,5,4,15,6,7,9,8,11,10,16/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s3;s6s7;s6;s4s7s9;s5s8;s10;s11;s11;s9;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:;1.6182,3.3601,0;.6342,3.1816,0;-.6235,.7818,0;1,0,0;2.092,2.4796,0;.5,2.1906,0;1.401,1.7568,0;1.6182,3.3601,0;-.401,1.7568,0;1.6235,.7818,0;-2.0879,1.2912,0;2.5245,1.2157,0;2.7146,-.5864,0;3.2374,4.0238,0;2.8582,4.9491,0;.1113,-.4875,0;-.4505,-.2169,0;1.478,3.8401,0;2.0808,3.5498,0;.1345,3.1966,0;.5969,3.6802,0;-.9352,.3909,0;-1.074,.9988,0;1.4505,-.2169,0;.8887,-.4875,0;2.5875,2.4124,0;.0955,2.4845,0;1.0101,1.445,0;1.478,3.8401,0;-1.9549,.8092,0;-2.2209,1.7732,0;-2.5699,1.1582,0;2.3075,1.6662,0;2.7414,.7652,0;2.9749,1.4327,0;3.1055,-.2746,0;2.3237,-.8981,0;3.0263,-.9773,0;3.7001,4.2134,0;3.4271,3.5611,0;3.1641,5.3446,0;

Duplicates ChEBI177745_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177745_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177745_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177745_s0.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	VZJHQHUOVIDRCF-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	2
Unbranched_Chain	2
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	3.83
logP	3.4673
PSA	20.23
MR	68.5188
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.69681
PM7_Total_Energy_ev	-2484.49682
PM7_Electronic_Energy_ev	-20084.10043
PM7_Dipole_Debye	1.48964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	2.864
PM7_COSMO_Area_square_ang	246.61
PM7_COSMO_Volue_cubic_ang	305.2
PM7_Electron_Affinity_ev	-2.864
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	12.153
PM7_Global_Hardness_ev	6.0765
PM7_Global_Softness_ev	0.16456841932033242
PM7_Chemical_Potential_ev	-3.2125
PM7_Electronigativity_ev	3.2125
PM7_Back_Donation_Energy_ev	-1.519125
PM7_Electrophilicity_ev	0.8491859006006748
OPENEYE_Name	[(1~{S},2~{R},7~{S},8~{R},9~{R})-3,3,7-trimethyl-8-tricyclo[5.4.0.0^{2,9}]undecanyl]methanol
SMILES	C1CC2(C3CCC(C3C(C1)(C)C)C2CO)C
Canonical_SMILES	OC[C@@H]1[C@@H]2CC[C@@H]3[C@]1(C)CCCC([C@H]23)(C)C
InChI	1/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3
InChI_3D	1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m0/s1
AuxInfo	1/0/N:13,14,12,1,2,3,5,4,15,6,7,9,8,11,10,16/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s3;s6s7;s6;s4s7s9;s5s8;s10;s11;s11;s9;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:;1.6182,3.3601,0;.6342,3.1816,0;-.6235,.7818,0;1,0,0;2.092,2.4796,0;.5,2.1906,0;1.401,1.7568,0;1.6182,3.3601,0;-.401,1.7568,0;1.6235,.7818,0;-2.0879,1.2912,0;2.5245,1.2157,0;2.7146,-.5864,0;3.2374,4.0238,0;2.8582,4.9491,0;.1113,-.4875,0;-.4505,-.2169,0;1.478,3.8401,0;2.0808,3.5498,0;.1345,3.1966,0;.5969,3.6802,0;-.9352,.3909,0;-1.074,.9988,0;1.4505,-.2169,0;.8887,-.4875,0;2.5875,2.4124,0;.0955,2.4845,0;1.0101,1.445,0;1.478,3.8401,0;-1.9549,.8092,0;-2.2209,1.7732,0;-2.5699,1.1582,0;2.3075,1.6662,0;2.7414,.7652,0;2.9749,1.4327,0;3.1055,-.2746,0;2.3237,-.8981,0;3.0263,-.9773,0;3.7001,4.2134,0;3.4271,3.5611,0;3.1641,5.3446,0;
Duplicates	ChEBI177745_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177745_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177745_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177745_s0.sdf