CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190356_s0 (104422)

Formula C₂₀H₃₄O₂

MW 306.49

InChIKey GFPRKNCSMMGSNS-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 14

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 5.59

logP 6.2746

PSA 37.3

MR 96.9638

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.97232

PM7_Total_Energy_ev -3507.28461

PM7_Electronic_Energy_ev -28721.53613

PM7_Dipole_Debye 2.23342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev 0.867

PM7_COSMO_Area_square_ang 371.52

PM7_COSMO_Volue_cubic_ang 456.91

PM7_Electron_Affinity_ev -0.867

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 10.513

PM7_Global_Hardness_ev 5.2565

PM7_Global_Softness_ev 0.19024065442785124

PM7_Chemical_Potential_ev -4.3895

PM7_Electronigativity_ev 4.3895

PM7_Back_Donation_Energy_ev -1.314125

PM7_Electrophilicity_ev 1.8327509036431084

OPENEYE_Name (~{Z})-15-[(1~{S})-cyclopent-2-en-1-yl]pentadec-9-enoic acid

SMILES C1=CC(CC1)CCCCCC=CCCCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCC/C=CCCCCC[C@@H]1C=CCC1

InChI 1/C20H34O2/c21-20(22)18-12-10-8-6-4-2-1-3-5-7-9-11-15-19-16-13-14-17-19/h1,3,13,16,19H,2,4-12,14-15,17-18H2,(H,21,22)/f/h21H

InChI_3D 1S/C20H34O2/c21-20(22)18-12-10-8-6-4-2-1-3-5-7-9-11-15-19-16-13-14-17-19/h1,3,13,16,19H,2,4-12,14-15,17-18H2,(H,21,22)/b3-1-/t19-/m1/s1

AuxInfo 1/1/N:4,10,3,14,9,18,13,20,17,19,16,15,1,6,12,2,7,11,8,5,21,22/E:(21,22)/F:4,10,3,14,9,18,13,20,17,19,16,15,1,6,12,2,7,11,8,5,22,21/rA:56cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s1;s6;s2s7;s3;s4;s5;s8;s9;s10;s11;s12;s13s16;s14;s15;s18s19;d5;s5;s1;s2;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;-1.0014,0,0;-7.4761,-1.7897,0;-8.2847,-1.2014,0;-15.5951,-4.4507,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-6.5623,-1.3835,0;-9.1985,-1.6076,0;-14.6813,-4.0445,0;-2.9071,.2411,0;-5.6485,-.9774,0;-10.1123,-2.0137,0;-13.7675,-3.6384,0;-3.8209,-.165,0;-4.7347,-.5712,0;-11.0261,-2.4199,0;-12.8537,-3.2322,0;-11.9399,-2.8261,0;-16.4038,-3.8624,0;-15.7003,-5.4452,0;.2934,-.4048,0;-1.2958,-.4041,0;-7.5286,-2.2869,0;-8.2321,-.7042,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-6.7653,-.9266,0;-6.3592,-1.8404,0;-8.9954,-2.0645,0;-9.4016,-1.1507,0;-14.8844,-3.5876,0;-14.4782,-4.5014,0;-2.704,-.2158,0;-3.1101,.698,0;-5.8515,-.5205,0;-5.4454,-1.4343,0;-9.9092,-2.4706,0;-10.3154,-1.5568,0;-13.9706,-3.1815,0;-13.5644,-4.0953,0;-3.6178,-.6219,0;-4.0239,.2919,0;-4.9377,-.1143,0;-4.5316,-1.0281,0;-10.823,-2.8768,0;-11.2292,-1.963,0;-13.0568,-2.7753,0;-12.6506,-3.6891,0;-11.7368,-3.283,0;-12.143,-2.3692,0;-16.1572,-5.6482,0;

Duplicates ChEBI190356_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190356_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190356_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190356_s0.sdf

Formula	C₂₀H₃₄O₂
MW	306.49
InChIKey	GFPRKNCSMMGSNS-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	14
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	5.59
logP	6.2746
PSA	37.3
MR	96.9638
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.97232
PM7_Total_Energy_ev	-3507.28461
PM7_Electronic_Energy_ev	-28721.53613
PM7_Dipole_Debye	2.23342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	0.867
PM7_COSMO_Area_square_ang	371.52
PM7_COSMO_Volue_cubic_ang	456.91
PM7_Electron_Affinity_ev	-0.867
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	10.513
PM7_Global_Hardness_ev	5.2565
PM7_Global_Softness_ev	0.19024065442785124
PM7_Chemical_Potential_ev	-4.3895
PM7_Electronigativity_ev	4.3895
PM7_Back_Donation_Energy_ev	-1.314125
PM7_Electrophilicity_ev	1.8327509036431084
OPENEYE_Name	(~{Z})-15-[(1~{S})-cyclopent-2-en-1-yl]pentadec-9-enoic acid
SMILES	C1=CC(CC1)CCCCCC=CCCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCC/C=CCCCCC[C@@H]1C=CCC1
InChI	1/C20H34O2/c21-20(22)18-12-10-8-6-4-2-1-3-5-7-9-11-15-19-16-13-14-17-19/h1,3,13,16,19H,2,4-12,14-15,17-18H2,(H,21,22)/f/h21H
InChI_3D	1S/C20H34O2/c21-20(22)18-12-10-8-6-4-2-1-3-5-7-9-11-15-19-16-13-14-17-19/h1,3,13,16,19H,2,4-12,14-15,17-18H2,(H,21,22)/b3-1-/t19-/m1/s1
AuxInfo	1/1/N:4,10,3,14,9,18,13,20,17,19,16,15,1,6,12,2,7,11,8,5,21,22/E:(21,22)/F:4,10,3,14,9,18,13,20,17,19,16,15,1,6,12,2,7,11,8,5,22,21/rA:56cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s1;s6;s2s7;s3;s4;s5;s8;s9;s10;s11;s12;s13s16;s14;s15;s18s19;d5;s5;s1;s2;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;-1.0014,0,0;-7.4761,-1.7897,0;-8.2847,-1.2014,0;-15.5951,-4.4507,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-6.5623,-1.3835,0;-9.1985,-1.6076,0;-14.6813,-4.0445,0;-2.9071,.2411,0;-5.6485,-.9774,0;-10.1123,-2.0137,0;-13.7675,-3.6384,0;-3.8209,-.165,0;-4.7347,-.5712,0;-11.0261,-2.4199,0;-12.8537,-3.2322,0;-11.9399,-2.8261,0;-16.4038,-3.8624,0;-15.7003,-5.4452,0;.2934,-.4048,0;-1.2958,-.4041,0;-7.5286,-2.2869,0;-8.2321,-.7042,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-6.7653,-.9266,0;-6.3592,-1.8404,0;-8.9954,-2.0645,0;-9.4016,-1.1507,0;-14.8844,-3.5876,0;-14.4782,-4.5014,0;-2.704,-.2158,0;-3.1101,.698,0;-5.8515,-.5205,0;-5.4454,-1.4343,0;-9.9092,-2.4706,0;-10.3154,-1.5568,0;-13.9706,-3.1815,0;-13.5644,-4.0953,0;-3.6178,-.6219,0;-4.0239,.2919,0;-4.9377,-.1143,0;-4.5316,-1.0281,0;-10.823,-2.8768,0;-11.2292,-1.963,0;-13.0568,-2.7753,0;-12.6506,-3.6891,0;-11.7368,-3.283,0;-12.143,-2.3692,0;-16.1572,-5.6482,0;
Duplicates	ChEBI190356_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190356_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190356_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190356_s0.sdf