CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186972_s0_t1 (101438)

Formula C₁₈H₃₁O₄

MW 311.44

InChIKey OSIRKXRRDJJSGD-JVINCDQDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 4.0922

PSA 74.6

MR 89.6596

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.89937

PM7_Total_Energy_ev -3814.08044

PM7_Electronic_Energy_ev -26069.19164

PM7_Dipole_Debye 50.39679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.314

PM7_LUMO_Energy_ev 1.284

PM7_COSMO_Area_square_ang 398.21

PM7_COSMO_Volue_cubic_ang 424.41

PM7_Electron_Affinity_ev -1.284

PM7_Ionization_Energy_ev 4.314

PM7_Energy_Gap_ev 5.598

PM7_Global_Hardness_ev 2.799

PM7_Global_Softness_ev 0.35727045373347627

PM7_Chemical_Potential_ev -1.515

PM7_Electronigativity_ev 1.515

PM7_Back_Donation_Energy_ev -0.69975

PM7_Electrophilicity_ev 0.410008038585209

OPENEYE_Name 13-[(1~{R},3~{S})-3-hydroxy-2-oxo-cyclopentyl]tridecanoate

SMILES C1(C(=O)C(CC1)CCCCCCCCCCCCC(=O)[O-])O

Canonical_SMILES OC(=O)CCCCCCCCCCCC[C@@H]1CC[C@@H](C1=O)O

InChI 1/C18H32O4/c19-16-14-13-15(18(16)22)11-9-7-5-3-1-2-4-6-8-10-12-17(20)21/h15-16,19H,1-14H2,(H,20,21)/p-1/fC18H31O4/q-1

InChI_3D 1S/C18H32O4/c19-16-14-13-15(18(16)22)11-9-7-5-3-1-2-4-6-8-10-12-17(20)21/h15-16,19H,1-14H2,(H,20,21)/t15-,16+/m1/s1

AuxInfo 1/1/N:18,17,16,15,14,13,12,11,10,9,8,7,5,4,6,1,3,2,20,19,22,21/E:(20,21)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s2s5;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d3;s1;d2;s3;s1;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;1.7112,-.3665,0;-1.5903,-.8082,0;-13.9778,-5.6273,0;-.0526,-.4972,0;.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;1.865,-.8422,0;

Duplicates ChEBI186972_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186972_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186972_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186972_s0_t1.sdf

Formula	C₁₈H₃₁O₄
MW	311.44
InChIKey	OSIRKXRRDJJSGD-JVINCDQDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	4.0922
PSA	74.6
MR	89.6596
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.89937
PM7_Total_Energy_ev	-3814.08044
PM7_Electronic_Energy_ev	-26069.19164
PM7_Dipole_Debye	50.39679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.314
PM7_LUMO_Energy_ev	1.284
PM7_COSMO_Area_square_ang	398.21
PM7_COSMO_Volue_cubic_ang	424.41
PM7_Electron_Affinity_ev	-1.284
PM7_Ionization_Energy_ev	4.314
PM7_Energy_Gap_ev	5.598
PM7_Global_Hardness_ev	2.799
PM7_Global_Softness_ev	0.35727045373347627
PM7_Chemical_Potential_ev	-1.515
PM7_Electronigativity_ev	1.515
PM7_Back_Donation_Energy_ev	-0.69975
PM7_Electrophilicity_ev	0.410008038585209
OPENEYE_Name	13-[(1~{R},3~{S})-3-hydroxy-2-oxo-cyclopentyl]tridecanoate
SMILES	C1(C(=O)C(CC1)CCCCCCCCCCCCC(=O)[O-])O
Canonical_SMILES	OC(=O)CCCCCCCCCCCC[C@@H]1CC[C@@H](C1=O)O
InChI	1/C18H32O4/c19-16-14-13-15(18(16)22)11-9-7-5-3-1-2-4-6-8-10-12-17(20)21/h15-16,19H,1-14H2,(H,20,21)/p-1/fC18H31O4/q-1
InChI_3D	1S/C18H32O4/c19-16-14-13-15(18(16)22)11-9-7-5-3-1-2-4-6-8-10-12-17(20)21/h15-16,19H,1-14H2,(H,20,21)/t15-,16+/m1/s1
AuxInfo	1/1/N:18,17,16,15,14,13,12,11,10,9,8,7,5,4,6,1,3,2,20,19,22,21/E:(20,21)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s2s5;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d3;s1;d2;s3;s1;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;1.7112,-.3665,0;-1.5903,-.8082,0;-13.9778,-5.6273,0;-.0526,-.4972,0;.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;1.865,-.8422,0;
Duplicates	ChEBI186972_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186972_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186972_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186972_s0_t1.sdf