CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27939_s0 (7924)

Formula C₁₈H₃₂O₂

MW 280.45

InChIKey XMVQWNRDPAAMJB-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 14

Unbranched_Chain 12

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.66

logP 5.7184

PSA 37.3

MR 87.8238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.06539

PM7_Total_Energy_ev -3235.16858

PM7_Electronic_Energy_ev -22161.8713

PM7_Dipole_Debye 2.02163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev 0.798

PM7_COSMO_Area_square_ang 384.28

PM7_COSMO_Volue_cubic_ang 403.89

PM7_Electron_Affinity_ev -0.798

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 10.353

PM7_Global_Hardness_ev 5.1765

PM7_Global_Softness_ev 0.1931807205640877

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -1.294125

PM7_Electrophilicity_ev 1.8517591277890466

OPENEYE_Name 13-[(1~{S})-cyclopent-2-en-1-yl]tridecanoic acid

SMILES C1=CC(CC1)CCCCCCCCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCCCCCCC[C@@H]1C=CCC1

InChI 1/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/f/h19H

InChI_3D 1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m1/s1

AuxInfo 1/1/N:18,17,16,15,14,13,12,11,10,9,1,4,8,2,5,7,6,3,19,20/E:(19,20)/F:18,17,16,15,14,13,12,11,10,9,1,4,8,2,5,7,6,3,20,19/rA:52cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s2s5;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d3;s3;s1;s2;s4;s4;s5;s5;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;s20;/rC:;-1.0014,0,0;-13.8727,-4.6328,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-12.9589,-4.2267,0;-2.9071,.2411,0;-12.0451,-3.8205,0;-3.8209,-.165,0;-11.1313,-3.4143,0;-4.7347,-.5712,0;-10.2175,-3.0082,0;-5.6485,-.9774,0;-9.3037,-2.602,0;-6.5623,-1.3835,0;-8.3899,-2.1959,0;-7.4761,-1.7897,0;-14.6813,-4.0445,0;-13.9778,-5.6273,0;.2934,-.4048,0;-1.2958,-.4041,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-13.1619,-3.7698,0;-12.7558,-4.6836,0;-2.704,-.2158,0;-3.1101,.698,0;-12.2481,-3.3636,0;-11.842,-4.2774,0;-3.6178,-.6219,0;-4.0239,.2919,0;-11.3343,-2.9574,0;-10.9282,-3.8713,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-10.4205,-2.5513,0;-10.0144,-3.4651,0;-5.4454,-1.4343,0;-5.8515,-.5205,0;-9.5067,-2.1451,0;-9.1006,-3.0589,0;-6.3592,-1.8404,0;-6.7653,-.9266,0;-8.5929,-1.739,0;-8.1868,-2.6528,0;-7.273,-2.2466,0;-7.6791,-1.3328,0;-14.4347,-5.8304,0;

Duplicates ChEBI27939_s0;ChEBI61389;ChEBI61391

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27939_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27939_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27939_s0.sdf

Formula	C₁₈H₃₂O₂
MW	280.45
InChIKey	XMVQWNRDPAAMJB-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	14
Unbranched_Chain	12
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.66
logP	5.7184
PSA	37.3
MR	87.8238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.06539
PM7_Total_Energy_ev	-3235.16858
PM7_Electronic_Energy_ev	-22161.8713
PM7_Dipole_Debye	2.02163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	0.798
PM7_COSMO_Area_square_ang	384.28
PM7_COSMO_Volue_cubic_ang	403.89
PM7_Electron_Affinity_ev	-0.798
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	10.353
PM7_Global_Hardness_ev	5.1765
PM7_Global_Softness_ev	0.1931807205640877
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-1.294125
PM7_Electrophilicity_ev	1.8517591277890466
OPENEYE_Name	13-[(1~{S})-cyclopent-2-en-1-yl]tridecanoic acid
SMILES	C1=CC(CC1)CCCCCCCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCCCCCC[C@@H]1C=CCC1
InChI	1/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/f/h19H
InChI_3D	1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m1/s1
AuxInfo	1/1/N:18,17,16,15,14,13,12,11,10,9,1,4,8,2,5,7,6,3,19,20/E:(19,20)/F:18,17,16,15,14,13,12,11,10,9,1,4,8,2,5,7,6,3,20,19/rA:52cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s2s5;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d3;s3;s1;s2;s4;s4;s5;s5;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;s20;/rC:;-1.0014,0,0;-13.8727,-4.6328,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-12.9589,-4.2267,0;-2.9071,.2411,0;-12.0451,-3.8205,0;-3.8209,-.165,0;-11.1313,-3.4143,0;-4.7347,-.5712,0;-10.2175,-3.0082,0;-5.6485,-.9774,0;-9.3037,-2.602,0;-6.5623,-1.3835,0;-8.3899,-2.1959,0;-7.4761,-1.7897,0;-14.6813,-4.0445,0;-13.9778,-5.6273,0;.2934,-.4048,0;-1.2958,-.4041,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-13.1619,-3.7698,0;-12.7558,-4.6836,0;-2.704,-.2158,0;-3.1101,.698,0;-12.2481,-3.3636,0;-11.842,-4.2774,0;-3.6178,-.6219,0;-4.0239,.2919,0;-11.3343,-2.9574,0;-10.9282,-3.8713,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-10.4205,-2.5513,0;-10.0144,-3.4651,0;-5.4454,-1.4343,0;-5.8515,-.5205,0;-9.5067,-2.1451,0;-9.1006,-3.0589,0;-6.3592,-1.8404,0;-6.7653,-.9266,0;-8.5929,-1.739,0;-8.1868,-2.6528,0;-7.273,-2.2466,0;-7.6791,-1.3328,0;-14.4347,-5.8304,0;
Duplicates	ChEBI27939_s0;ChEBI61389;ChEBI61391
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27939_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27939_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27939_s0.sdf