CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3885_s0 (1541)

Formula C₂₂H₃₄O₅

MW 378.51

InChIKey JIUGZSYPFREDLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 4.8376

PSA 69.67

MR 107.576

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.60293

PM7_Total_Energy_ev -4638.0755

PM7_Electronic_Energy_ev -37044.03782

PM7_Dipole_Debye 4.85125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.059

PM7_LUMO_Energy_ev -1.782

PM7_COSMO_Area_square_ang 445.45

PM7_COSMO_Volue_cubic_ang 505.77

PM7_Electron_Affinity_ev 1.782

PM7_Ionization_Energy_ev 10.059

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -5.9205

PM7_Electronigativity_ev 5.9205

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 4.234906397245378

OPENEYE_Name [(1~{R})-1-[(5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl]dodecyl] acetate

SMILES C1=C(C(=O)C(=CC1=O)OC)CC(CCCCCCCCCCC)OC(=O)C

Canonical_SMILES CCCCCCCCCCC[C@H](CC1=CC(=O)C=C(C1=O)OC)OC(=O)C

InChI 1/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3

InChI_3D 1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3/t20-/m1/s1

AuxInfo 1/0/N:9,8,10,12,13,14,15,16,17,18,19,20,21,1,11,2,7,3,5,22,4,6,25,23,24,26,27/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3s4;;s7;;;s3;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s11s21;d5;d6;d7;s4s10;s7s22;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.6076,4.2296,0;-2.1102,5.0971,0;-8.0744,-7.0449,0;2.3886,3.3732,0;-1.735,2.0001,0;-7.5769,-6.1774,0;-7.0795,-5.3099,0;-6.582,-4.4424,0;-6.0846,-3.5749,0;-5.5872,-2.7074,0;-5.0897,-1.8399,0;-4.5923,-.9724,0;-4.0948,-.1049,0;-3.5974,.7626,0;-3.0999,1.6301,0;-2.6025,2.4976,0;0,-1,0;0,3.0104,0;-3.6076,4.2267,0;2.3856,2.3732,0;-2.1051,3.3651,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5439,5.3458,0;-1.8614,5.5309,0;-1.6764,4.8484,0;-7.6406,-7.2936,0;-8.5081,-6.7962,0;-8.3231,-7.4786,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-8.0107,-5.9287,0;-7.1432,-6.4261,0;-7.5132,-5.0612,0;-6.6457,-5.5586,0;-7.0158,-4.1937,0;-6.1483,-4.6911,0;-6.5183,-3.3262,0;-5.6508,-3.8236,0;-6.0209,-2.4587,0;-5.1534,-2.9561,0;-5.5235,-1.5912,0;-4.656,-2.0886,0;-5.026,-.7237,0;-4.1585,-1.2211,0;-3.6611,-.3536,0;-4.5286,.1438,0;-3.1636,.5139,0;-4.0311,1.0113,0;-2.6662,1.3814,0;-3.5337,1.8788,0;-3.0362,2.7463,0;

Duplicates ChEBI3885_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3885_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3885_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3885_s0.sdf

Formula	C₂₂H₃₄O₅
MW	378.51
InChIKey	JIUGZSYPFREDLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	4.8376
PSA	69.67
MR	107.576
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.60293
PM7_Total_Energy_ev	-4638.0755
PM7_Electronic_Energy_ev	-37044.03782
PM7_Dipole_Debye	4.85125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.059
PM7_LUMO_Energy_ev	-1.782
PM7_COSMO_Area_square_ang	445.45
PM7_COSMO_Volue_cubic_ang	505.77
PM7_Electron_Affinity_ev	1.782
PM7_Ionization_Energy_ev	10.059
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-5.9205
PM7_Electronigativity_ev	5.9205
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	4.234906397245378
OPENEYE_Name	[(1~{R})-1-[(5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl]dodecyl] acetate
SMILES	C1=C(C(=O)C(=CC1=O)OC)CC(CCCCCCCCCCC)OC(=O)C
Canonical_SMILES	CCCCCCCCCCC[C@H](CC1=CC(=O)C=C(C1=O)OC)OC(=O)C
InChI	1/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3
InChI_3D	1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3/t20-/m1/s1
AuxInfo	1/0/N:9,8,10,12,13,14,15,16,17,18,19,20,21,1,11,2,7,3,5,22,4,6,25,23,24,26,27/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3s4;;s7;;;s3;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s11s21;d5;d6;d7;s4s10;s7s22;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.6076,4.2296,0;-2.1102,5.0971,0;-8.0744,-7.0449,0;2.3886,3.3732,0;-1.735,2.0001,0;-7.5769,-6.1774,0;-7.0795,-5.3099,0;-6.582,-4.4424,0;-6.0846,-3.5749,0;-5.5872,-2.7074,0;-5.0897,-1.8399,0;-4.5923,-.9724,0;-4.0948,-.1049,0;-3.5974,.7626,0;-3.0999,1.6301,0;-2.6025,2.4976,0;0,-1,0;0,3.0104,0;-3.6076,4.2267,0;2.3856,2.3732,0;-2.1051,3.3651,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5439,5.3458,0;-1.8614,5.5309,0;-1.6764,4.8484,0;-7.6406,-7.2936,0;-8.5081,-6.7962,0;-8.3231,-7.4786,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-8.0107,-5.9287,0;-7.1432,-6.4261,0;-7.5132,-5.0612,0;-6.6457,-5.5586,0;-7.0158,-4.1937,0;-6.1483,-4.6911,0;-6.5183,-3.3262,0;-5.6508,-3.8236,0;-6.0209,-2.4587,0;-5.1534,-2.9561,0;-5.5235,-1.5912,0;-4.656,-2.0886,0;-5.026,-.7237,0;-4.1585,-1.2211,0;-3.6611,-.3536,0;-4.5286,.1438,0;-3.1636,.5139,0;-4.0311,1.0113,0;-2.6662,1.3814,0;-3.5337,1.8788,0;-3.0362,2.7463,0;
Duplicates	ChEBI3885_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3885_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3885_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3885_s0.sdf