CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49265 (14213)

Formula C₁₈H₃₀O₃

MW 294.43

InChIKey BZXZFDKIRZBJEP-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 12

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 3

HB_Donor 1

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 3.67

logP 4.7533

PSA 54.37

MR 88.0238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.9254

PM7_Total_Energy_ev -3503.28209

PM7_Electronic_Energy_ev -25168.09331

PM7_Dipole_Debye 3.02255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev 0.734

PM7_COSMO_Area_square_ang 372.5

PM7_COSMO_Volue_cubic_ang 410.68

PM7_Electron_Affinity_ev -0.734

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 10.318

PM7_Global_Hardness_ev 5.159

PM7_Global_Softness_ev 0.1938360147315371

PM7_Chemical_Potential_ev -4.425

PM7_Electronigativity_ev 4.425

PM7_Back_Donation_Energy_ev -1.28975

PM7_Electrophilicity_ev 1.897715157976352

OPENEYE_Name 8-[(1~{R},2~{R})-3-oxo-2-[(~{Z})-pent-2-enyl]cyclopentyl]octanoic acid

SMILES C1(=O)CCC(C1CC=CCC)CCCCCCCC(=O)O

Canonical_SMILES CC/C=CC[C@@H]1[C@H](CCCCCCCC(=O)O)CCC1=O

InChI 1/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1

AuxInfo 1/1/N:9,11,3,18,17,16,2,15,14,13,10,12,6,5,8,7,1,4,19,20,21/E:(20,21)/F:9,11,3,18,17,16,2,15,14,13,10,12,6,5,8,7,1,4,19,21,20/rA:51cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1;s6s7;;s2s7;s3s9;s4;s8;s12;s13;s14;s15;s16s17;d1;d4;s4;s2;s3;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-.7164,-2.7352,0;.1968,-3.1427,0;-9.3037,-2.602,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;1.8159,-1.9686,0;-.82,-1.7406,0;1.0064,-2.5557,0;-8.3899,-2.1959,0;-2.9071,.2411,0;-7.4761,-1.7897,0;-3.8209,-.165,0;-6.5623,-1.3835,0;-4.7347,-.5712,0;-5.6485,-.9774,0;.5869,-.8097,0;-10.1123,-2.0137,0;-9.4088,-3.5965,0;-1.1211,-3.0287,0;.2486,-3.64,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;1.5224,-1.5638,0;2.1094,-2.3734,0;2.2207,-1.6751,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;.7128,-2.1509,0;1.2999,-2.9604,0;-8.5929,-1.739,0;-8.1868,-2.6528,0;-2.704,-.2158,0;-3.1101,.698,0;-7.6791,-1.3328,0;-7.273,-2.2466,0;-3.6178,-.6219,0;-4.0239,.2919,0;-6.7653,-.9266,0;-6.3592,-1.8404,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-5.8515,-.5205,0;-5.4454,-1.4343,0;-9.8657,-3.7996,0;

Duplicates ChEBI49265;ChEBI137132;ChEBI176397;ChEBI191853_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49265.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49265.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49265.sdf

Formula	C₁₈H₃₀O₃
MW	294.43
InChIKey	BZXZFDKIRZBJEP-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	12
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	3
HB_Donor	1
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	3.67
logP	4.7533
PSA	54.37
MR	88.0238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.9254
PM7_Total_Energy_ev	-3503.28209
PM7_Electronic_Energy_ev	-25168.09331
PM7_Dipole_Debye	3.02255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	0.734
PM7_COSMO_Area_square_ang	372.5
PM7_COSMO_Volue_cubic_ang	410.68
PM7_Electron_Affinity_ev	-0.734
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	10.318
PM7_Global_Hardness_ev	5.159
PM7_Global_Softness_ev	0.1938360147315371
PM7_Chemical_Potential_ev	-4.425
PM7_Electronigativity_ev	4.425
PM7_Back_Donation_Energy_ev	-1.28975
PM7_Electrophilicity_ev	1.897715157976352
OPENEYE_Name	8-[(1~{R},2~{R})-3-oxo-2-[(~{Z})-pent-2-enyl]cyclopentyl]octanoic acid
SMILES	C1(=O)CCC(C1CC=CCC)CCCCCCCC(=O)O
Canonical_SMILES	CC/C=CC[C@@H]1[C@H](CCCCCCCC(=O)O)CCC1=O
InChI	1/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1
AuxInfo	1/1/N:9,11,3,18,17,16,2,15,14,13,10,12,6,5,8,7,1,4,19,20,21/E:(20,21)/F:9,11,3,18,17,16,2,15,14,13,10,12,6,5,8,7,1,4,19,21,20/rA:51cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1;s6s7;;s2s7;s3s9;s4;s8;s12;s13;s14;s15;s16s17;d1;d4;s4;s2;s3;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-.7164,-2.7352,0;.1968,-3.1427,0;-9.3037,-2.602,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;1.8159,-1.9686,0;-.82,-1.7406,0;1.0064,-2.5557,0;-8.3899,-2.1959,0;-2.9071,.2411,0;-7.4761,-1.7897,0;-3.8209,-.165,0;-6.5623,-1.3835,0;-4.7347,-.5712,0;-5.6485,-.9774,0;.5869,-.8097,0;-10.1123,-2.0137,0;-9.4088,-3.5965,0;-1.1211,-3.0287,0;.2486,-3.64,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;1.5224,-1.5638,0;2.1094,-2.3734,0;2.2207,-1.6751,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;.7128,-2.1509,0;1.2999,-2.9604,0;-8.5929,-1.739,0;-8.1868,-2.6528,0;-2.704,-.2158,0;-3.1101,.698,0;-7.6791,-1.3328,0;-7.273,-2.2466,0;-3.6178,-.6219,0;-4.0239,.2919,0;-6.7653,-.9266,0;-6.3592,-1.8404,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-5.8515,-.5205,0;-5.4454,-1.4343,0;-9.8657,-3.7996,0;
Duplicates	ChEBI49265;ChEBI137132;ChEBI176397;ChEBI191853_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49265.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49265.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49265.sdf