CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182780_s0 (97753)

Formula C₂₁H₃₄O₅

MW 366.5

InChIKey XPDBYTRMUWQPTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 4.4637

PSA 86.99

MR 105.199

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.35072

PM7_Total_Energy_ev -4516.92928

PM7_Electronic_Energy_ev -34444.31431

PM7_Dipole_Debye 3.96976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 448.31

PM7_COSMO_Volue_cubic_ang 489.99

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 9.248

PM7_Global_Hardness_ev 4.624

PM7_Global_Softness_ev 0.21626297577854672

PM7_Chemical_Potential_ev -4.622

PM7_Electronigativity_ev 4.622

PM7_Back_Donation_Energy_ev -1.156

PM7_Electrophilicity_ev 2.3100004325259516

OPENEYE_Name [(1~{S},11~{S})-1-[(3,5-dihydroxyphenyl)methyl]-11-hydroxy-dodecyl] acetate

SMILES c1c(cc(cc1O)O)CC(CCCCCCCCCC(C)O)OC(=O)C

Canonical_SMILES C[C@@H](CCCCCCCCC[C@@H](Cc1cc(O)cc(c1)O)OC(=O)C)O

InChI 1/C21H34O5/c1-16(22)10-8-6-4-3-5-7-9-11-21(26-17(2)23)14-18-12-19(24)15-20(25)13-18/h12-13,15-16,21-22,24-25H,3-11,14H2,1-2H3

InChI_3D 1S/C21H34O5/c1-16(22)10-8-6-4-3-5-7-9-11-21(26-17(2)23)14-18-12-19(24)15-20(25)13-18/h12-13,15-16,21-22,24-25H,3-11,14H2,1-2H3/t16-,21-/m0/s1

AuxInfo 1/0/N:9,8,11,12,13,14,15,16,17,18,19,1,2,10,3,20,7,4,5,6,21,25,22,23,24,26/E:(12,13)(19,20)(24,25)/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;;s4;;s11;s11;s12;s13;s14;s15;s16;s17;s9s18;s10s19;d7;s5;s6;s20;s7s21;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;s25;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.6006,1.227,0;-3.1019,2.0923,0;.1826,-9.2952,0;-1.7328,-.0038,0;-2.8249,-4.1034,0;-2.3237,-4.9687,0;-3.3262,-3.2381,0;-1.8224,-5.834,0;-3.8274,-2.3728,0;-1.3212,-6.6993,0;-4.3287,-1.5075,0;-.8199,-7.5646,0;-3.4634,-1.0063,0;-.3186,-8.4299,0;-2.5981,-.505,0;-1.6006,1.2285,0;1.7328,-.0038,0;0,3.0104,0;.5467,-7.9287,0;-3.0994,.3603,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5345,1.8417,0;-2.6692,2.343,0;-3.3525,2.525,0;-.25,-9.5458,0;.6153,-9.0446,0;.4332,-9.7279,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.3923,-3.8528,0;-3.2576,-4.3541,0;-2.7563,-5.2193,0;-1.891,-4.7181,0;-2.8935,-2.9875,0;-3.7588,-3.4888,0;-2.2551,-6.0846,0;-1.3898,-5.5834,0;-3.3948,-2.1222,0;-4.2601,-2.6235,0;-1.7538,-6.9499,0;-.8885,-6.4487,0;-4.7613,-1.7582,0;-4.5793,-1.0749,0;-1.2526,-7.8152,0;-.3873,-7.314,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-.7513,-8.6805,0;-2.3475,-.9377,0;2.1662,.2456,0;-.433,3.2604,0;.98,-8.178,0;

Duplicates ChEBI182780_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182780_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182780_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182780_s0.sdf

Formula	C₂₁H₃₄O₅
MW	366.5
InChIKey	XPDBYTRMUWQPTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	4.4637
PSA	86.99
MR	105.199
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.35072
PM7_Total_Energy_ev	-4516.92928
PM7_Electronic_Energy_ev	-34444.31431
PM7_Dipole_Debye	3.96976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	448.31
PM7_COSMO_Volue_cubic_ang	489.99
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	9.248
PM7_Global_Hardness_ev	4.624
PM7_Global_Softness_ev	0.21626297577854672
PM7_Chemical_Potential_ev	-4.622
PM7_Electronigativity_ev	4.622
PM7_Back_Donation_Energy_ev	-1.156
PM7_Electrophilicity_ev	2.3100004325259516
OPENEYE_Name	[(1~{S},11~{S})-1-[(3,5-dihydroxyphenyl)methyl]-11-hydroxy-dodecyl] acetate
SMILES	c1c(cc(cc1O)O)CC(CCCCCCCCCC(C)O)OC(=O)C
Canonical_SMILES	C[C@@H](CCCCCCCCC[C@@H](Cc1cc(O)cc(c1)O)OC(=O)C)O
InChI	1/C21H34O5/c1-16(22)10-8-6-4-3-5-7-9-11-21(26-17(2)23)14-18-12-19(24)15-20(25)13-18/h12-13,15-16,21-22,24-25H,3-11,14H2,1-2H3
InChI_3D	1S/C21H34O5/c1-16(22)10-8-6-4-3-5-7-9-11-21(26-17(2)23)14-18-12-19(24)15-20(25)13-18/h12-13,15-16,21-22,24-25H,3-11,14H2,1-2H3/t16-,21-/m0/s1
AuxInfo	1/0/N:9,8,11,12,13,14,15,16,17,18,19,1,2,10,3,20,7,4,5,6,21,25,22,23,24,26/E:(12,13)(19,20)(24,25)/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;;s4;;s11;s11;s12;s13;s14;s15;s16;s17;s9s18;s10s19;d7;s5;s6;s20;s7s21;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;s25;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.6006,1.227,0;-3.1019,2.0923,0;.1826,-9.2952,0;-1.7328,-.0038,0;-2.8249,-4.1034,0;-2.3237,-4.9687,0;-3.3262,-3.2381,0;-1.8224,-5.834,0;-3.8274,-2.3728,0;-1.3212,-6.6993,0;-4.3287,-1.5075,0;-.8199,-7.5646,0;-3.4634,-1.0063,0;-.3186,-8.4299,0;-2.5981,-.505,0;-1.6006,1.2285,0;1.7328,-.0038,0;0,3.0104,0;.5467,-7.9287,0;-3.0994,.3603,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5345,1.8417,0;-2.6692,2.343,0;-3.3525,2.525,0;-.25,-9.5458,0;.6153,-9.0446,0;.4332,-9.7279,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.3923,-3.8528,0;-3.2576,-4.3541,0;-2.7563,-5.2193,0;-1.891,-4.7181,0;-2.8935,-2.9875,0;-3.7588,-3.4888,0;-2.2551,-6.0846,0;-1.3898,-5.5834,0;-3.3948,-2.1222,0;-4.2601,-2.6235,0;-1.7538,-6.9499,0;-.8885,-6.4487,0;-4.7613,-1.7582,0;-4.5793,-1.0749,0;-1.2526,-7.8152,0;-.3873,-7.314,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-.7513,-8.6805,0;-2.3475,-.9377,0;2.1662,.2456,0;-.433,3.2604,0;.98,-8.178,0;
Duplicates	ChEBI182780_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182780_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182780_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182780_s0.sdf