CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183699_s0 (98481)

Formula C₁₇H₃₄O₄

MW 302.45

InChIKey ZGNRVILZVRTZON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 17

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 3.4398

PSA 66.76

MR 87.4416

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.14948

PM7_Total_Energy_ev -3730.15331

PM7_Electronic_Energy_ev -25452.241

PM7_Dipole_Debye 2.02438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.626

PM7_LUMO_Energy_ev 0.996

PM7_COSMO_Area_square_ang 407.17

PM7_COSMO_Volue_cubic_ang 424.63

PM7_Electron_Affinity_ev -0.996

PM7_Ionization_Energy_ev 10.626

PM7_Energy_Gap_ev 11.622

PM7_Global_Hardness_ev 5.811

PM7_Global_Softness_ev 0.17208742040956806

PM7_Chemical_Potential_ev -4.815

PM7_Electronigativity_ev 4.815

PM7_Back_Donation_Energy_ev -1.45275

PM7_Electrophilicity_ev 1.994856737222509

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] 12-methyltridecanoate

SMILES C(=O)(CCCCCCCCCCC(C)C)OCC(CO)O

Canonical_SMILES OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)O

InChI 1/C17H34O4/c1-15(2)11-9-7-5-3-4-6-8-10-12-17(20)21-14-16(19)13-18/h15-16,18-19H,3-14H2,1-2H3

InChI_3D 1S/C17H34O4/c1-15(2)11-9-7-5-3-4-6-8-10-12-17(20)21-14-16(19)13-18/h15-16,18-19H,3-14H2,1-2H3/t16-/m0/s1

AuxInfo 1/0/N:2,3,9,8,10,7,11,6,12,5,13,4,14,15,16,17,1,19,20,18,21/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;;;s2s3s13;s14s15;d1;s14;s17;s1s15;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s20;/rC:;-6.366,-9.0263,0;-6,-10.3923,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;1,3.4641,0;0,1.7321,0;-5.5,-9.5263,0;.5,2.5981,0;1,0,0;1.5,4.3301,0;1.366,2.0981,0;-.5,.866,0;-6.116,-8.5933,0;-6.616,-9.4593,0;-6.799,-8.7763,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;-5.067,-9.7763,0;.067,2.8481,0;1.25,4.7631,0;1.799,2.3481,0;

Duplicates ChEBI183699_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183699_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183699_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183699_s0.sdf

Formula	C₁₇H₃₄O₄
MW	302.45
InChIKey	ZGNRVILZVRTZON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	17
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	3.4398
PSA	66.76
MR	87.4416
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.14948
PM7_Total_Energy_ev	-3730.15331
PM7_Electronic_Energy_ev	-25452.241
PM7_Dipole_Debye	2.02438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.626
PM7_LUMO_Energy_ev	0.996
PM7_COSMO_Area_square_ang	407.17
PM7_COSMO_Volue_cubic_ang	424.63
PM7_Electron_Affinity_ev	-0.996
PM7_Ionization_Energy_ev	10.626
PM7_Energy_Gap_ev	11.622
PM7_Global_Hardness_ev	5.811
PM7_Global_Softness_ev	0.17208742040956806
PM7_Chemical_Potential_ev	-4.815
PM7_Electronigativity_ev	4.815
PM7_Back_Donation_Energy_ev	-1.45275
PM7_Electrophilicity_ev	1.994856737222509
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] 12-methyltridecanoate
SMILES	C(=O)(CCCCCCCCCCC(C)C)OCC(CO)O
Canonical_SMILES	OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)O
InChI	1/C17H34O4/c1-15(2)11-9-7-5-3-4-6-8-10-12-17(20)21-14-16(19)13-18/h15-16,18-19H,3-14H2,1-2H3
InChI_3D	1S/C17H34O4/c1-15(2)11-9-7-5-3-4-6-8-10-12-17(20)21-14-16(19)13-18/h15-16,18-19H,3-14H2,1-2H3/t16-/m0/s1
AuxInfo	1/0/N:2,3,9,8,10,7,11,6,12,5,13,4,14,15,16,17,1,19,20,18,21/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;;;s2s3s13;s14s15;d1;s14;s17;s1s15;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s20;/rC:;-6.366,-9.0263,0;-6,-10.3923,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;1,3.4641,0;0,1.7321,0;-5.5,-9.5263,0;.5,2.5981,0;1,0,0;1.5,4.3301,0;1.366,2.0981,0;-.5,.866,0;-6.116,-8.5933,0;-6.616,-9.4593,0;-6.799,-8.7763,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;-5.067,-9.7763,0;.067,2.8481,0;1.25,4.7631,0;1.799,2.3481,0;
Duplicates	ChEBI183699_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183699_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183699_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183699_s0.sdf