CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI125 (29)

Formula C₁₅H₂₆O

MW 222.37

InChIKey RGZSQWQPBWRIAQ-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 2

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 2.72

logP 4.2302

PSA 20.23

MR 72.3568

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.56362

PM7_Total_Energy_ev -2489.57719

PM7_Electronic_Energy_ev -18051.2036

PM7_Dipole_Debye 2.5102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev 1.197

PM7_COSMO_Area_square_ang 289.48

PM7_COSMO_Volue_cubic_ang 327.34

PM7_Electron_Affinity_ev -1.197

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 10.241

PM7_Global_Hardness_ev 5.1205

PM7_Global_Softness_ev 0.19529342837613514

PM7_Chemical_Potential_ev -3.9235

PM7_Electronigativity_ev 3.9235

PM7_Back_Donation_Energy_ev -1.280125

PM7_Electrophilicity_ev 1.5031590909090908

OPENEYE_Name (2~{S})-6-methyl-2-[(1~{S})-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

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

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

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

InChI_3D 1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1

AuxInfo 1/0/N:10,11,9,12,13,3,1,6,5,7,14,4,2,8,15,16/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s5s7;s2;s4;s4;;s3;s13;s8s12s14;s15;s1;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;/rC:-.8675,.4975,0;;-3.0604,5.6431,0;-2.7202,6.5835,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-3.3645,7.3482,0;-1.7358,6.759,0;-.3627,3.9931,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.8923,2.7045,0;-1.3001,.2469,0;-3.5526,5.5553,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.9821,7.6704,0;-3.7469,7.0261,0;-3.6867,7.7306,0;-1.8236,7.2513,0;-1.648,6.2668,0;-1.2435,6.8468,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.3625,2.8746,0;

Duplicates ChEBI125;ChEBI68658;ChEBI192031

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI125.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI125.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI125.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	RGZSQWQPBWRIAQ-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	2
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	2.72
logP	4.2302
PSA	20.23
MR	72.3568
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.56362
PM7_Total_Energy_ev	-2489.57719
PM7_Electronic_Energy_ev	-18051.2036
PM7_Dipole_Debye	2.5102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	1.197
PM7_COSMO_Area_square_ang	289.48
PM7_COSMO_Volue_cubic_ang	327.34
PM7_Electron_Affinity_ev	-1.197
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	10.241
PM7_Global_Hardness_ev	5.1205
PM7_Global_Softness_ev	0.19529342837613514
PM7_Chemical_Potential_ev	-3.9235
PM7_Electronigativity_ev	3.9235
PM7_Back_Donation_Energy_ev	-1.280125
PM7_Electrophilicity_ev	1.5031590909090908
OPENEYE_Name	(2~{S})-6-methyl-2-[(1~{S})-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
SMILES	C1=C(CCC(C1)C(C)(CCC=C(C)C)O)C
Canonical_SMILES	CC(=CCC[C@@]([C@H]1CCC(=CC1)C)(O)C)C
InChI	1/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3
InChI_3D	1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1
AuxInfo	1/0/N:10,11,9,12,13,3,1,6,5,7,14,4,2,8,15,16/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s5s7;s2;s4;s4;;s3;s13;s8s12s14;s15;s1;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;/rC:-.8675,.4975,0;;-3.0604,5.6431,0;-2.7202,6.5835,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-3.3645,7.3482,0;-1.7358,6.759,0;-.3627,3.9931,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.8923,2.7045,0;-1.3001,.2469,0;-3.5526,5.5553,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.9821,7.6704,0;-3.7469,7.0261,0;-3.6867,7.7306,0;-1.8236,7.2513,0;-1.648,6.2668,0;-1.2435,6.8468,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.3625,2.8746,0;
Duplicates	ChEBI125;ChEBI68658;ChEBI192031
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI125.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI125.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI125.sdf