CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184446_s0 (99162)

Formula C₁₃H₂₄O₂

MW 212.33

InChIKey YJXRBYWOYOXYFN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 3.6409

PSA 18.46

MR 62.585

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.356

PM7_Total_Energy_ev -2512.67232

PM7_Electronic_Energy_ev -18002.94891

PM7_Dipole_Debye 0.61739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.697

PM7_LUMO_Energy_ev 2.492

PM7_COSMO_Area_square_ang 263.04

PM7_COSMO_Volue_cubic_ang 293.64

PM7_Electron_Affinity_ev -2.492

PM7_Ionization_Energy_ev 9.697

PM7_Energy_Gap_ev 12.189

PM7_Global_Hardness_ev 6.0945

PM7_Global_Softness_ev 0.1640823693494134

PM7_Chemical_Potential_ev -3.6025

PM7_Electronigativity_ev 3.6025

PM7_Back_Donation_Energy_ev -1.523625

PM7_Electrophilicity_ev 1.064731007465748

OPENEYE_Name (2~{S},5~{R},7~{R})-7-butyl-2-methyl-1,6-dioxaspiro[4.5]decane

SMILES C1CC(OC2(C1)CCC(O2)C)CCCC

Canonical_SMILES CCCC[C@@H]1CCC[C@@]2(O1)CC[C@@H](O2)C

InChI 1/C13H24O2/c1-3-4-6-12-7-5-9-13(15-12)10-8-11(2)14-13/h11-12H,3-10H2,1-2H3

InChI_3D 1S/C13H24O2/c1-3-4-6-12-7-5-9-13(15-12)10-8-11(2)14-13/h11-12H,3-10H2,1-2H3/t11-,12+,13+/m0/s1

AuxInfo 1/0/N:10,9,12,13,1,11,2,3,4,5,6,7,8,14,15/rA:39cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s3;s2;s4s5;s6;;s7;s10;s11s12;s6s8;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:.5073,.8746,0;;3.57,.5074,0;1.5163,.8746,0;2.6088,.8144,0;3.575,-.5016,0;.5073,-.869,0;2.0197,-.0049,0;3.7878,-1.4787,0;1.3396,-5.5455,0;.8139,-2.5919,0;1.1644,-4.561,0;.9892,-3.5765,0;2.617,-.8182,0;1.5163,-.869,0;.0377,1.0462,0;.5945,1.3669,0;-.3822,-.3224,0;-.3831,.3213,0;3.6715,.997,0;4.0675,.4576,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;4.072,-.4469,0;.038,-1.0415,0;4.2763,-1.3723,0;3.8942,-1.9672,0;3.2993,-1.5851,0;1.8319,-5.4579,0;.8474,-5.6331,0;1.4272,-6.0378,0;1.3062,-2.5043,0;.3217,-2.6795,0;.6721,-4.6486,0;1.6567,-4.4734,0;1.4814,-3.4888,0;.4969,-3.6641,0;

Duplicates ChEBI184446_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184446_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184446_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184446_s0.sdf

Formula	C₁₃H₂₄O₂
MW	212.33
InChIKey	YJXRBYWOYOXYFN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	3.6409
PSA	18.46
MR	62.585
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.356
PM7_Total_Energy_ev	-2512.67232
PM7_Electronic_Energy_ev	-18002.94891
PM7_Dipole_Debye	0.61739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.697
PM7_LUMO_Energy_ev	2.492
PM7_COSMO_Area_square_ang	263.04
PM7_COSMO_Volue_cubic_ang	293.64
PM7_Electron_Affinity_ev	-2.492
PM7_Ionization_Energy_ev	9.697
PM7_Energy_Gap_ev	12.189
PM7_Global_Hardness_ev	6.0945
PM7_Global_Softness_ev	0.1640823693494134
PM7_Chemical_Potential_ev	-3.6025
PM7_Electronigativity_ev	3.6025
PM7_Back_Donation_Energy_ev	-1.523625
PM7_Electrophilicity_ev	1.064731007465748
OPENEYE_Name	(2~{S},5~{R},7~{R})-7-butyl-2-methyl-1,6-dioxaspiro[4.5]decane
SMILES	C1CC(OC2(C1)CCC(O2)C)CCCC
Canonical_SMILES	CCCC[C@@H]1CCC[C@@]2(O1)CC[C@@H](O2)C
InChI	1/C13H24O2/c1-3-4-6-12-7-5-9-13(15-12)10-8-11(2)14-13/h11-12H,3-10H2,1-2H3
InChI_3D	1S/C13H24O2/c1-3-4-6-12-7-5-9-13(15-12)10-8-11(2)14-13/h11-12H,3-10H2,1-2H3/t11-,12+,13+/m0/s1
AuxInfo	1/0/N:10,9,12,13,1,11,2,3,4,5,6,7,8,14,15/rA:39cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s3;s2;s4s5;s6;;s7;s10;s11s12;s6s8;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:.5073,.8746,0;;3.57,.5074,0;1.5163,.8746,0;2.6088,.8144,0;3.575,-.5016,0;.5073,-.869,0;2.0197,-.0049,0;3.7878,-1.4787,0;1.3396,-5.5455,0;.8139,-2.5919,0;1.1644,-4.561,0;.9892,-3.5765,0;2.617,-.8182,0;1.5163,-.869,0;.0377,1.0462,0;.5945,1.3669,0;-.3822,-.3224,0;-.3831,.3213,0;3.6715,.997,0;4.0675,.4576,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;4.072,-.4469,0;.038,-1.0415,0;4.2763,-1.3723,0;3.8942,-1.9672,0;3.2993,-1.5851,0;1.8319,-5.4579,0;.8474,-5.6331,0;1.4272,-6.0378,0;1.3062,-2.5043,0;.3217,-2.6795,0;.6721,-4.6486,0;1.6567,-4.4734,0;1.4814,-3.4888,0;.4969,-3.6641,0;
Duplicates	ChEBI184446_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184446_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184446_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184446_s0.sdf