CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179721_s0 (95666)

Formula C₂₀H₄₀O₂

MW 312.53

InChIKey VLJCQMPCVZKWIE-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 18

Unbranched_Chain 15

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 7.92

logP 6.9686

PSA 37.3

MR 100.026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.38785

PM7_Total_Energy_ev -3590.04752

PM7_Electronic_Energy_ev -26157.66439

PM7_Dipole_Debye 1.93194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.832

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 441.5

PM7_COSMO_Volue_cubic_ang 468.37

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 10.832

PM7_Energy_Gap_ev 11.635

PM7_Global_Hardness_ev 5.8175

PM7_Global_Softness_ev 0.17189514396218306

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -1.454375

PM7_Electrophilicity_ev 2.161169767941556

OPENEYE_Name (17~{R})-17-methylnonadecanoic acid

SMILES C(=O)(CCCCCCCCCCCCCCCC(C)CC)O

Canonical_SMILES CC[C@H](CCCCCCCCCCCCCCCC(=O)O)C

InChI 1/C20H40O2/c1-3-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H40O2/c1-3-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)/t19-/m1/s1

AuxInfo 1/1/N:2,3,5,12,13,11,14,10,15,9,16,8,17,7,18,6,19,4,20,1,21,22/E:(21,22)/F:2,3,5,12,13,11,14,10,15,9,16,8,17,7,18,6,19,4,20,1,22,21/rA:62cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3s5s19;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;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;s20;s22;/rC:;-9,-15.5885,0;-7.134,-14.3564,0;-.5,-.866,0;-8.5,-14.7224,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-6,-10.3923,0;-6.5,-11.2583,0;-7,-12.1244,0;-7.5,-12.9904,0;-8,-13.8564,0;1,0,0;-.5,.866,0;-9.433,-15.3385,0;-8.567,-15.8385,0;-9.25,-16.0215,0;-7.384,-14.7894,0;-6.884,-13.9234,0;-6.701,-14.6064,0;-.067,-1.116,0;-.933,-.616,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-8.433,-13.6064,0;-.25,1.299,0;

Duplicates ChEBI179721_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179721_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179721_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179721_s0.sdf

Formula	C₂₀H₄₀O₂
MW	312.53
InChIKey	VLJCQMPCVZKWIE-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	18
Unbranched_Chain	15
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	7.92
logP	6.9686
PSA	37.3
MR	100.026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.38785
PM7_Total_Energy_ev	-3590.04752
PM7_Electronic_Energy_ev	-26157.66439
PM7_Dipole_Debye	1.93194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.832
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	441.5
PM7_COSMO_Volue_cubic_ang	468.37
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	10.832
PM7_Energy_Gap_ev	11.635
PM7_Global_Hardness_ev	5.8175
PM7_Global_Softness_ev	0.17189514396218306
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-1.454375
PM7_Electrophilicity_ev	2.161169767941556
OPENEYE_Name	(17~{R})-17-methylnonadecanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCCCC(C)CC)O
Canonical_SMILES	CC[C@H](CCCCCCCCCCCCCCCC(=O)O)C
InChI	1/C20H40O2/c1-3-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H40O2/c1-3-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)/t19-/m1/s1
AuxInfo	1/1/N:2,3,5,12,13,11,14,10,15,9,16,8,17,7,18,6,19,4,20,1,21,22/E:(21,22)/F:2,3,5,12,13,11,14,10,15,9,16,8,17,7,18,6,19,4,20,1,22,21/rA:62cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3s5s19;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;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;s20;s22;/rC:;-9,-15.5885,0;-7.134,-14.3564,0;-.5,-.866,0;-8.5,-14.7224,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-6,-10.3923,0;-6.5,-11.2583,0;-7,-12.1244,0;-7.5,-12.9904,0;-8,-13.8564,0;1,0,0;-.5,.866,0;-9.433,-15.3385,0;-8.567,-15.8385,0;-9.25,-16.0215,0;-7.384,-14.7894,0;-6.884,-13.9234,0;-6.701,-14.6064,0;-.067,-1.116,0;-.933,-.616,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-8.433,-13.6064,0;-.25,1.299,0;
Duplicates	ChEBI179721_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179721_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179721_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179721_s0.sdf