CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191785 (105538)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey VPPKLPHBKTZWEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

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 2.64

logP 3.1319

PSA 18.46

MR 66.939

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.85881

PM7_Total_Energy_ev -2730.0379

PM7_Electronic_Energy_ev -20961.06953

PM7_Dipole_Debye 4.20406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev 0.773

PM7_COSMO_Area_square_ang 242.47

PM7_COSMO_Volue_cubic_ang 294.56

PM7_Electron_Affinity_ev -0.773

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 10.378

PM7_Global_Hardness_ev 5.189

PM7_Global_Softness_ev 0.1927153594141453

PM7_Chemical_Potential_ev -4.416

PM7_Electronigativity_ev 4.416

PM7_Back_Donation_Energy_ev -1.29725

PM7_Electrophilicity_ev 1.8790765079976874

OPENEYE_Name (1~{R},6~{S},12~{R},15~{S})-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0^{1,6}.0^{12,15}]pentadec-8-ene

SMILES C1=C2COC3C2C4(CCCC(C4C1)(C)C)CO3

Canonical_SMILES CC1(C)CCC[C@]23[C@H]1CC=C1[C@@H]3[C@@H](OC2)OC1

InChI 1/C15H22O2/c1-14(2)6-3-7-15-9-17-13-12(15)10(8-16-13)4-5-11(14)15/h4,11-13H,3,5-9H2,1-2H3

InChI_3D 1S/C15H22O2/c1-14(2)6-3-7-15-9-17-13-12(15)10(8-16-13)4-5-11(14)15/h4,11-13H,3,5-9H2,1-2H3/t11-,12+,13+,15+/m0/s1

AuxInfo 1/0/N:14,15,5,1,3,7,6,4,8,2,10,9,11,13,12,16,17/E:(1,2)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;s5;;s2;s3;s9;s6s8s9s10;s7s10;s13;s13;s4s11;s8s11;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;-.5,-.866,0;1,0,0;-1.4781,-1.0739,0;2.5,-2.5981,0;1.5,-2.5981,0;3,-1.732,0;1.309,-2.6831,0;0,-1.7321,0;1.5,-.866,0;-.6691,-2.4752,0;1,-1.732,0;2.5,-.866,0;2.1961,.8574,0;4.1445,-.2675,0;-1.5827,-2.0685,0;.5,-3.2709,0;-.25,.433,0;.9132,.4924,0;1.4698,.171,0;-1.9781,-1.0739,0;-1.5304,-.5767,0;2.9698,-2.7691,0;2.4132,-3.0905,0;1.5868,-3.0905,0;1.0302,-2.7691,0;3.383,-1.4107,0;3.383,-2.0534,0;1.7658,-2.4797,0;1.559,-3.1161,0;.2034,-2.1888,0;1,-.866,0;-1.0037,-2.8468,0;1.7037,.7706,0;2.6885,.9442,0;2.1093,1.3498,0;4.3155,-.7373,0;3.9735,.2024,0;4.6143,-.0965,0;

Duplicates ChEBI191785

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191785.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191785.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191785.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	VPPKLPHBKTZWEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
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	2.64
logP	3.1319
PSA	18.46
MR	66.939
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.85881
PM7_Total_Energy_ev	-2730.0379
PM7_Electronic_Energy_ev	-20961.06953
PM7_Dipole_Debye	4.20406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	0.773
PM7_COSMO_Area_square_ang	242.47
PM7_COSMO_Volue_cubic_ang	294.56
PM7_Electron_Affinity_ev	-0.773
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	10.378
PM7_Global_Hardness_ev	5.189
PM7_Global_Softness_ev	0.1927153594141453
PM7_Chemical_Potential_ev	-4.416
PM7_Electronigativity_ev	4.416
PM7_Back_Donation_Energy_ev	-1.29725
PM7_Electrophilicity_ev	1.8790765079976874
OPENEYE_Name	(1~{R},6~{S},12~{R},15~{S})-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0^{1,6}.0^{12,15}]pentadec-8-ene
SMILES	C1=C2COC3C2C4(CCCC(C4C1)(C)C)CO3
Canonical_SMILES	CC1(C)CCC[C@]23[C@H]1CC=C1[C@@H]3[C@@H](OC2)OC1
InChI	1/C15H22O2/c1-14(2)6-3-7-15-9-17-13-12(15)10(8-16-13)4-5-11(14)15/h4,11-13H,3,5-9H2,1-2H3
InChI_3D	1S/C15H22O2/c1-14(2)6-3-7-15-9-17-13-12(15)10(8-16-13)4-5-11(14)15/h4,11-13H,3,5-9H2,1-2H3/t11-,12+,13+,15+/m0/s1
AuxInfo	1/0/N:14,15,5,1,3,7,6,4,8,2,10,9,11,13,12,16,17/E:(1,2)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;s5;;s2;s3;s9;s6s8s9s10;s7s10;s13;s13;s4s11;s8s11;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;-.5,-.866,0;1,0,0;-1.4781,-1.0739,0;2.5,-2.5981,0;1.5,-2.5981,0;3,-1.732,0;1.309,-2.6831,0;0,-1.7321,0;1.5,-.866,0;-.6691,-2.4752,0;1,-1.732,0;2.5,-.866,0;2.1961,.8574,0;4.1445,-.2675,0;-1.5827,-2.0685,0;.5,-3.2709,0;-.25,.433,0;.9132,.4924,0;1.4698,.171,0;-1.9781,-1.0739,0;-1.5304,-.5767,0;2.9698,-2.7691,0;2.4132,-3.0905,0;1.5868,-3.0905,0;1.0302,-2.7691,0;3.383,-1.4107,0;3.383,-2.0534,0;1.7658,-2.4797,0;1.559,-3.1161,0;.2034,-2.1888,0;1,-.866,0;-1.0037,-2.8468,0;1.7037,.7706,0;2.6885,.9442,0;2.1093,1.3498,0;4.3155,-.7373,0;3.9735,.2024,0;4.6143,-.0965,0;
Duplicates	ChEBI191785
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191785.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191785.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191785.sdf