CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191472_s0 (105274)

Formula C₁₅H₂₆O

MW 222.37

InChIKey VVCHIOKYQRUBED-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

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 3.49

logP 4.0861

PSA 20.23

MR 72.3568

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.64262

PM7_Total_Energy_ev -2489.35656

PM7_Electronic_Energy_ev -17988.38776

PM7_Dipole_Debye 2.83817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev 1.11

PM7_COSMO_Area_square_ang 285.89

PM7_COSMO_Volue_cubic_ang 326.14

PM7_Electron_Affinity_ev -1.11

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 10.396

PM7_Global_Hardness_ev 5.198

PM7_Global_Softness_ev 0.19238168526356292

PM7_Chemical_Potential_ev -4.088

PM7_Electronigativity_ev 4.088

PM7_Back_Donation_Energy_ev -1.2995

PM7_Electrophilicity_ev 1.607516737206618

OPENEYE_Name (1~{S},4~{R})-4-[(1~{R})-1,5-dimethylhex-4-enyl]-1-methyl-cyclohex-2-en-1-ol

SMILES C1=CC(CCC1C(C)CCC=C(C)C)(C)O

Canonical_SMILES CC(=CCC[C@H]([C@H]1CC[C@](C=C1)(C)O)C)C

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

InChI_3D 1S/C15H26O/c1-12(2)6-5-7-13(3)14-8-10-15(4,16)11-9-14/h6,8,10,13-14,16H,5,7,9,11H2,1-4H3/t13-,14-,15-/m1/s1

AuxInfo 1/0/N:9,10,12,11,13,3,14,1,5,2,6,4,15,7,8,16/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;s1s5;s2s6;s4;s4;s8;;s3;s13;s7s12s14;s8;s1;s2;s3;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:-.8675,-.4975,0;-1.735,0,0;4.6786,.8203,0;5.3207,.0536,0;0,1.0052,0;-.8675,1.5129,0;;-1.735,1.0052,0;4.9778,-.8857,0;6.3057,.2263,0;-3.4578,.6979,0;1.8964,-.6828,0;3.6937,.6476,0;2.7087,.4749,0;1.7237,.3022,0;-2.34,2.6473,0;-.8675,-.9975,0;-2.1676,-.2506,0;4.8501,1.29,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;4.5081,-.7143,0;5.4474,-1.0572,0;4.8063,-1.3554,0;6.2193,.7188,0;6.7981,.3127,0;6.392,-.2662,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;2.3889,-.5964,0;1.4039,-.7691,0;1.9827,-1.1752,0;3.78,.1551,0;3.6073,1.1401,0;2.795,-.0176,0;2.6223,.9674,0;1.6374,.7947,0;-2.8327,2.7322,0;

Duplicates ChEBI191472_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191472_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191472_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191472_s0.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	VVCHIOKYQRUBED-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
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	3.49
logP	4.0861
PSA	20.23
MR	72.3568
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.64262
PM7_Total_Energy_ev	-2489.35656
PM7_Electronic_Energy_ev	-17988.38776
PM7_Dipole_Debye	2.83817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	1.11
PM7_COSMO_Area_square_ang	285.89
PM7_COSMO_Volue_cubic_ang	326.14
PM7_Electron_Affinity_ev	-1.11
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	10.396
PM7_Global_Hardness_ev	5.198
PM7_Global_Softness_ev	0.19238168526356292
PM7_Chemical_Potential_ev	-4.088
PM7_Electronigativity_ev	4.088
PM7_Back_Donation_Energy_ev	-1.2995
PM7_Electrophilicity_ev	1.607516737206618
OPENEYE_Name	(1~{S},4~{R})-4-[(1~{R})-1,5-dimethylhex-4-enyl]-1-methyl-cyclohex-2-en-1-ol
SMILES	C1=CC(CCC1C(C)CCC=C(C)C)(C)O
Canonical_SMILES	CC(=CCC[C@H]([C@H]1CC[C@](C=C1)(C)O)C)C
InChI	1/C15H26O/c1-12(2)6-5-7-13(3)14-8-10-15(4,16)11-9-14/h6,8,10,13-14,16H,5,7,9,11H2,1-4H3
InChI_3D	1S/C15H26O/c1-12(2)6-5-7-13(3)14-8-10-15(4,16)11-9-14/h6,8,10,13-14,16H,5,7,9,11H2,1-4H3/t13-,14-,15-/m1/s1
AuxInfo	1/0/N:9,10,12,11,13,3,14,1,5,2,6,4,15,7,8,16/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;s1s5;s2s6;s4;s4;s8;;s3;s13;s7s12s14;s8;s1;s2;s3;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:-.8675,-.4975,0;-1.735,0,0;4.6786,.8203,0;5.3207,.0536,0;0,1.0052,0;-.8675,1.5129,0;;-1.735,1.0052,0;4.9778,-.8857,0;6.3057,.2263,0;-3.4578,.6979,0;1.8964,-.6828,0;3.6937,.6476,0;2.7087,.4749,0;1.7237,.3022,0;-2.34,2.6473,0;-.8675,-.9975,0;-2.1676,-.2506,0;4.8501,1.29,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;4.5081,-.7143,0;5.4474,-1.0572,0;4.8063,-1.3554,0;6.2193,.7188,0;6.7981,.3127,0;6.392,-.2662,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;2.3889,-.5964,0;1.4039,-.7691,0;1.9827,-1.1752,0;3.78,.1551,0;3.6073,1.1401,0;2.795,-.0176,0;2.6223,.9674,0;1.6374,.7947,0;-2.8327,2.7322,0;
Duplicates	ChEBI191472_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191472_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191472_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191472_s0.sdf