CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI26757 (7538)

Formula C₁₉H₃₀O₂

MW 290.44

InChIKey CUWBJXSLCSBCIA-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 16

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 5.4758

PSA 37.3

MR 90.7928

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.38622

PM7_Total_Energy_ev -3325.80107

PM7_Electronic_Energy_ev -26189.8467

PM7_Dipole_Debye 2.22657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 352.82

PM7_COSMO_Volue_cubic_ang 431.98

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 9.05

PM7_Global_Hardness_ev 4.525

PM7_Global_Softness_ev 0.22099447513812154

PM7_Chemical_Potential_ev -4.62

PM7_Electronigativity_ev 4.62

PM7_Back_Donation_Energy_ev -1.13125

PM7_Electrophilicity_ev 2.3584972375690607

OPENEYE_Name 7-(2-non-8-ynylcyclopropen-1-yl)heptanoic acid

SMILES C#CCCCCCCCC1=C(C1)CCCCCCC(=O)O

Canonical_SMILES C#CCCCCCCCC1=C(C1)CCCCCCC(=O)O

InChI 1/C19H30O2/c1-2-3-4-5-6-7-10-13-17-16-18(17)14-11-8-9-12-15-19(20)21/h1H,3-16H2,(H,20,21)/f/h20H

InChI_3D 1S/C19H30O2/c1-2-3-4-5-6-7-10-13-17-16-18(17)14-11-8-9-12-15-19(20)21/h1H,3-16H2,(H,20,21)

AuxInfo 1/1/N:1,2,7,11,15,19,17,16,18,13,12,14,9,8,10,6,4,3,5,20,21/E:(20,21)/F:1,2,7,11,15,19,17,16,18,13,12,14,9,8,10,6,4,3,5,21,20/rA:51nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3s4;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14s16;s15s17;d5;s5;s1;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;s18;s19;s19;s21;/rC:8.7918,-4.5042,0;7.926,-4.0038,0;;1,0,0;-6.0603,-3.5033,0;.5,.8682,0;7.0603,-3.5033,0;-.8658,-.5005,0;1.8658,-.5005,0;-5.1945,-3.0028,0;6.1945,-3.0028,0;-1.7315,-1.0009,0;2.7315,-1.0009,0;-4.3288,-2.5023,0;5.3288,-2.5023,0;-2.5973,-1.5014,0;3.5973,-1.5014,0;-3.463,-2.0019,0;4.463,-2.0019,0;-6.9266,-3.0038,0;-6.0597,-4.5033,0;9.2247,-4.7545,0;.1169,1.1895,0;.8831,1.1895,0;6.81,-3.9362,0;7.3105,-3.0704,0;-.6155,-.9333,0;-1.116,-.0676,0;2.116,-.0676,0;1.6155,-.9333,0;-5.4448,-2.5699,0;-4.9443,-3.4357,0;5.9443,-3.4357,0;6.4448,-2.5699,0;-1.4813,-1.4338,0;-1.9817,-.5681,0;2.9817,-.5681,0;2.4813,-1.4338,0;-4.579,-2.0695,0;-4.0785,-2.9352,0;5.0785,-2.9352,0;5.579,-2.0695,0;-2.347,-1.9343,0;-2.8475,-1.0685,0;3.8475,-1.0685,0;3.347,-1.9343,0;-3.7133,-1.569,0;-3.2128,-2.4348,0;4.2128,-2.4348,0;4.7133,-1.569,0;-6.4926,-4.7535,0;

Duplicates ChEBI26757

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26757.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26757.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26757.sdf

Formula	C₁₉H₃₀O₂
MW	290.44
InChIKey	CUWBJXSLCSBCIA-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	16
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	5.4758
PSA	37.3
MR	90.7928
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.38622
PM7_Total_Energy_ev	-3325.80107
PM7_Electronic_Energy_ev	-26189.8467
PM7_Dipole_Debye	2.22657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	352.82
PM7_COSMO_Volue_cubic_ang	431.98
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	9.05
PM7_Global_Hardness_ev	4.525
PM7_Global_Softness_ev	0.22099447513812154
PM7_Chemical_Potential_ev	-4.62
PM7_Electronigativity_ev	4.62
PM7_Back_Donation_Energy_ev	-1.13125
PM7_Electrophilicity_ev	2.3584972375690607
OPENEYE_Name	7-(2-non-8-ynylcyclopropen-1-yl)heptanoic acid
SMILES	C#CCCCCCCCC1=C(C1)CCCCCCC(=O)O
Canonical_SMILES	C#CCCCCCCCC1=C(C1)CCCCCCC(=O)O
InChI	1/C19H30O2/c1-2-3-4-5-6-7-10-13-17-16-18(17)14-11-8-9-12-15-19(20)21/h1H,3-16H2,(H,20,21)/f/h20H
InChI_3D	1S/C19H30O2/c1-2-3-4-5-6-7-10-13-17-16-18(17)14-11-8-9-12-15-19(20)21/h1H,3-16H2,(H,20,21)
AuxInfo	1/1/N:1,2,7,11,15,19,17,16,18,13,12,14,9,8,10,6,4,3,5,20,21/E:(20,21)/F:1,2,7,11,15,19,17,16,18,13,12,14,9,8,10,6,4,3,5,21,20/rA:51nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3s4;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14s16;s15s17;d5;s5;s1;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;s18;s19;s19;s21;/rC:8.7918,-4.5042,0;7.926,-4.0038,0;;1,0,0;-6.0603,-3.5033,0;.5,.8682,0;7.0603,-3.5033,0;-.8658,-.5005,0;1.8658,-.5005,0;-5.1945,-3.0028,0;6.1945,-3.0028,0;-1.7315,-1.0009,0;2.7315,-1.0009,0;-4.3288,-2.5023,0;5.3288,-2.5023,0;-2.5973,-1.5014,0;3.5973,-1.5014,0;-3.463,-2.0019,0;4.463,-2.0019,0;-6.9266,-3.0038,0;-6.0597,-4.5033,0;9.2247,-4.7545,0;.1169,1.1895,0;.8831,1.1895,0;6.81,-3.9362,0;7.3105,-3.0704,0;-.6155,-.9333,0;-1.116,-.0676,0;2.116,-.0676,0;1.6155,-.9333,0;-5.4448,-2.5699,0;-4.9443,-3.4357,0;5.9443,-3.4357,0;6.4448,-2.5699,0;-1.4813,-1.4338,0;-1.9817,-.5681,0;2.9817,-.5681,0;2.4813,-1.4338,0;-4.579,-2.0695,0;-4.0785,-2.9352,0;5.0785,-2.9352,0;5.579,-2.0695,0;-2.347,-1.9343,0;-2.8475,-1.0685,0;3.8475,-1.0685,0;3.347,-1.9343,0;-3.7133,-1.569,0;-3.2128,-2.4348,0;4.2128,-2.4348,0;4.7133,-1.569,0;-6.4926,-4.7535,0;
Duplicates	ChEBI26757
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26757.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26757.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26757.sdf