CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30834_s0 (8963)

Formula C₂₁H₂₈O₅

MW 360.45

InChIKey QUQBHBRVKLEOEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 2.0031

PSA 83.83

MR 95.3056

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.99686

PM7_Total_Energy_ev -4434.39275

PM7_Electronic_Energy_ev -39364.11977

PM7_Dipole_Debye 4.48848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.845

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 340.06

PM7_COSMO_Volue_cubic_ang 431.48

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 9.845

PM7_Energy_Gap_ev 9.712

PM7_Global_Hardness_ev 4.856

PM7_Global_Softness_ev 0.20593080724876442

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.214

PM7_Electrophilicity_ev 2.562821355024712

OPENEYE_Name (1~{R},2~{S},5~{S},6~{S},14~{S},15~{S},16~{S},18~{S})-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadec-9-en-11-one

SMILES C1=C2CCC3C4CCC(C45CC(C3C2(CCC1=O)C)OC5O)C(=O)CO

Canonical_SMILES OCC(=O)[C@H]1CC[C@@H]2[C@@]31C[C@H](O[C@@H]3O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@@]12C

InChI 1/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3

InChI_3D 1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+,19-,20+,21+/m0/s1

AuxInfo 1/0/N:20,5,7,10,9,6,8,1,11,21,2,3,13,14,12,4,16,15,17,18,19,26,22,23,25,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s4s9;s7;s10s13;s13;s11s15;;s2s8s15;s11s12s14s17;s18;s4;d3;d4;s16s17;s17;s21;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s25;s26;/rC:.8711,-.5021,0;1.7389,-.0036,0;;6.8572,3.624,0;2.6028,-.514,0;.002,1.0064,0;3.4753,-.0157,0;.8753,1.5106,0;5.9072,1.9508,0;5.3056,1.1477,0;3.55,1.8866,0;5.3292,2.771,0;3.4826,.9844,0;4.356,1.4715,0;2.6155,1.4936,0;2.6272,2.4983,0;4.0072,3.434,0;1.7409,1.0027,0;4.3705,2.4747,0;.8726,.5066,0;6.8716,4.6239,0;-.8663,-.4994,0;7.7159,3.1116,0;3.0001,3.4404,0;3.891,4.4272,0;6.8861,5.6238,0;.8707,-1.0021,0;2.9217,-.8991,0;2.2783,-.8944,0;-.4905,.9202,0;-.1687,1.4764,0;3.9683,.068,0;3.6437,-.4865,0;.5548,1.8944,0;1.1985,1.8921,0;6.2836,2.2799,0;6.2739,1.6109,0;5.7349,.8914,0;5.0956,.6939,0;3.8883,1.5184,0;3.2254,1.5063,0;5.1324,3.2307,0;3.0478,.7376,0;4.7647,1.7595,0;2.6106,.9936,0;2.1366,2.5948,0;4.493,3.5525,0;1.1207,.0725,0;.6246,.9407,0;.4385,.2586,0;6.3717,4.6311,0;7.3716,4.6167,0;3.4319,4.6252,0;6.4567,5.8801,0;

Duplicates ChEBI30834_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30834_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30834_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30834_s0.sdf

Formula	C₂₁H₂₈O₅
MW	360.45
InChIKey	QUQBHBRVKLEOEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	2.0031
PSA	83.83
MR	95.3056
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.99686
PM7_Total_Energy_ev	-4434.39275
PM7_Electronic_Energy_ev	-39364.11977
PM7_Dipole_Debye	4.48848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.845
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	340.06
PM7_COSMO_Volue_cubic_ang	431.48
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	9.845
PM7_Energy_Gap_ev	9.712
PM7_Global_Hardness_ev	4.856
PM7_Global_Softness_ev	0.20593080724876442
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.214
PM7_Electrophilicity_ev	2.562821355024712
OPENEYE_Name	(1~{R},2~{S},5~{S},6~{S},14~{S},15~{S},16~{S},18~{S})-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadec-9-en-11-one
SMILES	C1=C2CCC3C4CCC(C45CC(C3C2(CCC1=O)C)OC5O)C(=O)CO
Canonical_SMILES	OCC(=O)[C@H]1CC[C@@H]2[C@@]31C[C@H](O[C@@H]3O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@@]12C
InChI	1/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3
InChI_3D	1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+,19-,20+,21+/m0/s1
AuxInfo	1/0/N:20,5,7,10,9,6,8,1,11,21,2,3,13,14,12,4,16,15,17,18,19,26,22,23,25,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s4s9;s7;s10s13;s13;s11s15;;s2s8s15;s11s12s14s17;s18;s4;d3;d4;s16s17;s17;s21;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s25;s26;/rC:.8711,-.5021,0;1.7389,-.0036,0;;6.8572,3.624,0;2.6028,-.514,0;.002,1.0064,0;3.4753,-.0157,0;.8753,1.5106,0;5.9072,1.9508,0;5.3056,1.1477,0;3.55,1.8866,0;5.3292,2.771,0;3.4826,.9844,0;4.356,1.4715,0;2.6155,1.4936,0;2.6272,2.4983,0;4.0072,3.434,0;1.7409,1.0027,0;4.3705,2.4747,0;.8726,.5066,0;6.8716,4.6239,0;-.8663,-.4994,0;7.7159,3.1116,0;3.0001,3.4404,0;3.891,4.4272,0;6.8861,5.6238,0;.8707,-1.0021,0;2.9217,-.8991,0;2.2783,-.8944,0;-.4905,.9202,0;-.1687,1.4764,0;3.9683,.068,0;3.6437,-.4865,0;.5548,1.8944,0;1.1985,1.8921,0;6.2836,2.2799,0;6.2739,1.6109,0;5.7349,.8914,0;5.0956,.6939,0;3.8883,1.5184,0;3.2254,1.5063,0;5.1324,3.2307,0;3.0478,.7376,0;4.7647,1.7595,0;2.6106,.9936,0;2.1366,2.5948,0;4.493,3.5525,0;1.1207,.0725,0;.6246,.9407,0;.4385,.2586,0;6.3717,4.6311,0;7.3716,4.6167,0;3.4319,4.6252,0;6.4567,5.8801,0;
Duplicates	ChEBI30834_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30834_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30834_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30834_s0.sdf