CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184444_t1 (99160)

Formula C₁₃H₂₃O₃

MW 227.32

InChIKey QVPZVMVWIYNPJG-ZXPUCFEHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 12

Unbranched_Chain 10

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 0

XLogP3 0

XLogP 4.66

logP 4.0437

PSA 57.53

MR 67.4746

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.06331

PM7_Total_Energy_ev -2795.9157

PM7_Electronic_Energy_ev -16859.04352

PM7_Dipole_Debye 25.6905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.619

PM7_LUMO_Energy_ev 4.876

PM7_COSMO_Area_square_ang 307.02

PM7_COSMO_Volue_cubic_ang 317.77

PM7_Electron_Affinity_ev -4.876

PM7_Ionization_Energy_ev 4.619

PM7_Energy_Gap_ev 9.495

PM7_Global_Hardness_ev 4.7475

PM7_Global_Softness_ev 0.210637177461822

PM7_Chemical_Potential_ev 0.1285

PM7_Electronigativity_ev -0.1285

PM7_Back_Donation_Energy_ev -1.186875

PM7_Electrophilicity_ev 0.0017390468667719853

OPENEYE_Name (~{E})-3-hydroxytridec-2-enoate

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

Canonical_SMILES CCCCCCCCCC/C(=CC(=O)O)/O

InChI 1/C13H24O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h11,14H,2-10H2,1H3,(H,15,16)/p-1/fC13H23O3/q-1

InChI_3D 1S/C13H24O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h11,14H,2-10H2,1H3,(H,15,16)/b12-11+

AuxInfo 1/1/N:3,6,8,10,12,13,11,9,7,5,4,1,2,14,15,16/E:(15,16)/F:m/E:m/rA:39nCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11s12;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;/rC:;1.5,-.866,0;-5,-8.6603,0;1,0,0;-.5,-.866,0;-4.5,-7.7942,0;-1,-1.7321,0;-4,-6.9282,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.25,1.299,0;

Duplicates ChEBI184444_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184444_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184444_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184444_t1.sdf

Formula	C₁₃H₂₃O₃
MW	227.32
InChIKey	QVPZVMVWIYNPJG-ZXPUCFEHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	12
Unbranched_Chain	10
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	0
XLogP3	0
XLogP	4.66
logP	4.0437
PSA	57.53
MR	67.4746
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.06331
PM7_Total_Energy_ev	-2795.9157
PM7_Electronic_Energy_ev	-16859.04352
PM7_Dipole_Debye	25.6905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.619
PM7_LUMO_Energy_ev	4.876
PM7_COSMO_Area_square_ang	307.02
PM7_COSMO_Volue_cubic_ang	317.77
PM7_Electron_Affinity_ev	-4.876
PM7_Ionization_Energy_ev	4.619
PM7_Energy_Gap_ev	9.495
PM7_Global_Hardness_ev	4.7475
PM7_Global_Softness_ev	0.210637177461822
PM7_Chemical_Potential_ev	0.1285
PM7_Electronigativity_ev	-0.1285
PM7_Back_Donation_Energy_ev	-1.186875
PM7_Electrophilicity_ev	0.0017390468667719853
OPENEYE_Name	(~{E})-3-hydroxytridec-2-enoate
SMILES	C(=CC(=O)[O-])(CCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCC/C(=CC(=O)O)/O
InChI	1/C13H24O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h11,14H,2-10H2,1H3,(H,15,16)/p-1/fC13H23O3/q-1
InChI_3D	1S/C13H24O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h11,14H,2-10H2,1H3,(H,15,16)/b12-11+
AuxInfo	1/1/N:3,6,8,10,12,13,11,9,7,5,4,1,2,14,15,16/E:(15,16)/F:m/E:m/rA:39nCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11s12;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;/rC:;1.5,-.866,0;-5,-8.6603,0;1,0,0;-.5,-.866,0;-4.5,-7.7942,0;-1,-1.7321,0;-4,-6.9282,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;1.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.25,1.299,0;
Duplicates	ChEBI184444_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184444_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184444_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184444_t1.sdf