CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32128 (10058)

Formula C₂₂H₃₀O₃

MW 342.48

InChIKey UGGAILYEBCSZIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 5.1457

PSA 38.69

MR 99.527

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.60164

PM7_Total_Energy_ev -3993.83409

PM7_Electronic_Energy_ev -37257.15385

PM7_Dipole_Debye 1.62059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev 0.338

PM7_COSMO_Area_square_ang 335.54

PM7_COSMO_Volue_cubic_ang 426.34

PM7_Electron_Affinity_ev -0.338

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 9.185

PM7_Global_Hardness_ev 4.5925

PM7_Global_Softness_ev 0.21774632553075668

PM7_Chemical_Potential_ev -4.2545

PM7_Electronigativity_ev 4.2545

PM7_Back_Donation_Energy_ev -1.148125

PM7_Electrophilicity_ev 1.9706881056069678

OPENEYE_Name (1~{S},4~{R},12~{S},15~{S},20~{S})-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.0^{1,15}.0^{4,20}.0^{5,10}]icosa-5(10),6,8-trien-6-ol

SMILES c1c(cc(c2c1OC3(CCC4C5(C3C2OC5)CCCC4(C)C)C)O)C

Canonical_SMILES Cc1cc(O)c2c(c1)O[C@@]1([C@@H]3[C@H]2OC[C@@]23CCCC([C@@H]2CC1)(C)C)C

InChI 1/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3

InChI_3D 1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3/t16-,18-,19-,21-,22-/m0/s1

AuxInfo 1/0/N:19,20,21,22,7,8,10,9,11,2,1,12,4,6,5,14,3,13,15,17,18,16,25,24,23/E:(2,3)/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;s7;s8;;s3;s8;s13;s9s12s14s15;s10s14;s11s15;s4;s17;s17;s18;s5s18;s12s13;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:;0,-1.7321,0;1.5,-.866,0;-.5,-.866,0;1,0,0;1,-1.7321,0;5.5,-.866,0;4,1.732,0;4.5,-.866,0;6,0,0;3,1.732,0;4.309,-.9511,0;2.691,-.9511,0;4.5,.866,0;3,0,0;4,0,0;5.5,.866,0;2.5,.866,0;-1.5,-.866,0;5.1961,2.5894,0;7.1445,1.4646,0;1.625,2.3816,0;1.5,.866,0;3.5,-1.5388,0;1.5,-2.5981,0;-.25,.433,0;-.25,-2.1651,0;5.9698,-1.037,0;5.4132,-1.3584,0;3.9132,2.2245,0;4.4698,1.9031,0;4.5868,-1.3584,0;4.0302,-1.037,0;6.383,.3214,0;6.383,-.3214,0;2.5302,1.9031,0;3.0868,2.2245,0;4.7658,-.7477,0;4.559,-1.3841,0;2.587,-1.4401,0;4.75,.433,0;2.5109,-.104,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;4.7037,2.5026,0;5.6885,2.6763,0;5.1093,3.0818,0;6.9735,1.9344,0;7.3155,.9947,0;7.6143,1.6356,0;1.192,2.1316,0;2.058,2.6316,0;1.375,2.8146,0;2,-2.5981,0;

Duplicates ChEBI32128

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32128.sdf

Formula	C₂₂H₃₀O₃
MW	342.48
InChIKey	UGGAILYEBCSZIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	5.1457
PSA	38.69
MR	99.527
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.60164
PM7_Total_Energy_ev	-3993.83409
PM7_Electronic_Energy_ev	-37257.15385
PM7_Dipole_Debye	1.62059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	0.338
PM7_COSMO_Area_square_ang	335.54
PM7_COSMO_Volue_cubic_ang	426.34
PM7_Electron_Affinity_ev	-0.338
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	9.185
PM7_Global_Hardness_ev	4.5925
PM7_Global_Softness_ev	0.21774632553075668
PM7_Chemical_Potential_ev	-4.2545
PM7_Electronigativity_ev	4.2545
PM7_Back_Donation_Energy_ev	-1.148125
PM7_Electrophilicity_ev	1.9706881056069678
OPENEYE_Name	(1~{S},4~{R},12~{S},15~{S},20~{S})-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.0^{1,15}.0^{4,20}.0^{5,10}]icosa-5(10),6,8-trien-6-ol
SMILES	c1c(cc(c2c1OC3(CCC4C5(C3C2OC5)CCCC4(C)C)C)O)C
Canonical_SMILES	Cc1cc(O)c2c(c1)O[C@@]1([C@@H]3[C@H]2OC[C@@]23CCCC([C@@H]2CC1)(C)C)C
InChI	1/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3
InChI_3D	1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3/t16-,18-,19-,21-,22-/m0/s1
AuxInfo	1/0/N:19,20,21,22,7,8,10,9,11,2,1,12,4,6,5,14,3,13,15,17,18,16,25,24,23/E:(2,3)/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;s7;s8;;s3;s8;s13;s9s12s14s15;s10s14;s11s15;s4;s17;s17;s18;s5s18;s12s13;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:;0,-1.7321,0;1.5,-.866,0;-.5,-.866,0;1,0,0;1,-1.7321,0;5.5,-.866,0;4,1.732,0;4.5,-.866,0;6,0,0;3,1.732,0;4.309,-.9511,0;2.691,-.9511,0;4.5,.866,0;3,0,0;4,0,0;5.5,.866,0;2.5,.866,0;-1.5,-.866,0;5.1961,2.5894,0;7.1445,1.4646,0;1.625,2.3816,0;1.5,.866,0;3.5,-1.5388,0;1.5,-2.5981,0;-.25,.433,0;-.25,-2.1651,0;5.9698,-1.037,0;5.4132,-1.3584,0;3.9132,2.2245,0;4.4698,1.9031,0;4.5868,-1.3584,0;4.0302,-1.037,0;6.383,.3214,0;6.383,-.3214,0;2.5302,1.9031,0;3.0868,2.2245,0;4.7658,-.7477,0;4.559,-1.3841,0;2.587,-1.4401,0;4.75,.433,0;2.5109,-.104,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;4.7037,2.5026,0;5.6885,2.6763,0;5.1093,3.0818,0;6.9735,1.9344,0;7.3155,.9947,0;7.6143,1.6356,0;1.192,2.1316,0;2.058,2.6316,0;1.375,2.8146,0;2,-2.5981,0;
Duplicates	ChEBI32128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32128.sdf