CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188037_t1 (102400)

Formula C₁₇H₃₁O₃

MW 283.43

InChIKey PZRTWPOYENRUEA-VNLGCIPZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 16

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.64

logP 5.6041

PSA 57.53

MR 86.7026

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.81778

PM7_Total_Energy_ev -3396.18293

PM7_Electronic_Energy_ev -22411.19449

PM7_Dipole_Debye 41.22883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.828

PM7_LUMO_Energy_ev 4.813

PM7_COSMO_Area_square_ang 389.28

PM7_COSMO_Volue_cubic_ang 402.86

PM7_Electron_Affinity_ev -4.813

PM7_Ionization_Energy_ev 4.828

PM7_Energy_Gap_ev 9.641

PM7_Global_Hardness_ev 4.8205

PM7_Global_Softness_ev 0.20744736023234103

PM7_Chemical_Potential_ev -0.0075

PM7_Electronigativity_ev 0.0075

PM7_Back_Donation_Energy_ev -1.205125

PM7_Electrophilicity_ev 0.00000583445700653459

OPENEYE_Name (~{Z})-3-hydroxyheptadec-2-enoate

SMILES C(=CC(=O)[O-])(CCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCC/C(=C/C(=O)O)/O

InChI 1/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20/h15,18H,2-14H2,1H3,(H,19,20)/p-1/fC17H31O3/q-1

InChI_3D 1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20/h15,18H,2-14H2,1H3,(H,19,20)/b16-15-

AuxInfo 1/1/N:3,6,8,10,12,14,16,17,15,13,11,9,7,5,4,1,2,18,19,20/E:(19,20)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s1;d2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;1.5,-.866,0;-7,-12.1244,0;1,0,0;-.5,-.866,0;-6.5,-11.2583,0;-1,-1.7321,0;-6,-10.3923,0;-1.5,-2.5981,0;-5.5,-9.5263,0;-2,-3.4641,0;-5,-8.6603,0;-2.5,-4.3301,0;-4.5,-7.7942,0;-3,-5.1962,0;-4,-6.9282,0;-3.5,-6.0622,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.433,-1.4821,0;-.567,-1.9821,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.25,1.299,0;

Duplicates ChEBI188037_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188037_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188037_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188037_t1.sdf

Formula	C₁₇H₃₁O₃
MW	283.43
InChIKey	PZRTWPOYENRUEA-VNLGCIPZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	16
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.64
logP	5.6041
PSA	57.53
MR	86.7026
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.81778
PM7_Total_Energy_ev	-3396.18293
PM7_Electronic_Energy_ev	-22411.19449
PM7_Dipole_Debye	41.22883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.828
PM7_LUMO_Energy_ev	4.813
PM7_COSMO_Area_square_ang	389.28
PM7_COSMO_Volue_cubic_ang	402.86
PM7_Electron_Affinity_ev	-4.813
PM7_Ionization_Energy_ev	4.828
PM7_Energy_Gap_ev	9.641
PM7_Global_Hardness_ev	4.8205
PM7_Global_Softness_ev	0.20744736023234103
PM7_Chemical_Potential_ev	-0.0075
PM7_Electronigativity_ev	0.0075
PM7_Back_Donation_Energy_ev	-1.205125
PM7_Electrophilicity_ev	0.00000583445700653459
OPENEYE_Name	(~{Z})-3-hydroxyheptadec-2-enoate
SMILES	C(=CC(=O)[O-])(CCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCC/C(=C/C(=O)O)/O
InChI	1/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20/h15,18H,2-14H2,1H3,(H,19,20)/p-1/fC17H31O3/q-1
InChI_3D	1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20/h15,18H,2-14H2,1H3,(H,19,20)/b16-15-
AuxInfo	1/1/N:3,6,8,10,12,14,16,17,15,13,11,9,7,5,4,1,2,18,19,20/E:(19,20)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s1;d2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;1.5,-.866,0;-7,-12.1244,0;1,0,0;-.5,-.866,0;-6.5,-11.2583,0;-1,-1.7321,0;-6,-10.3923,0;-1.5,-2.5981,0;-5.5,-9.5263,0;-2,-3.4641,0;-5,-8.6603,0;-2.5,-4.3301,0;-4.5,-7.7942,0;-3,-5.1962,0;-4,-6.9282,0;-3.5,-6.0622,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.433,-1.4821,0;-.567,-1.9821,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.25,1.299,0;
Duplicates	ChEBI188037_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188037_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188037_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188037_t1.sdf