CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179703_s0 (95649)

Formula C₂₀H₄₀O₂

MW 312.53

InChIKey FDHVMORBQIKTOA-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 14

Unbranched_Chain 3

Chiral_Centers 2

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 7.36

logP 6.5363

PSA 37.3

MR 99.7658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.52763

PM7_Total_Energy_ev -3590.02018

PM7_Electronic_Energy_ev -28735.14614

PM7_Dipole_Debye 2.15324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.753

PM7_LUMO_Energy_ev 0.931

PM7_COSMO_Area_square_ang 421.6

PM7_COSMO_Volue_cubic_ang 470.35

PM7_Electron_Affinity_ev -0.931

PM7_Ionization_Energy_ev 10.753

PM7_Energy_Gap_ev 11.684

PM7_Global_Hardness_ev 5.842

PM7_Global_Softness_ev 0.17117425539198905

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -1.4605

PM7_Electrophilicity_ev 2.064183584388908

OPENEYE_Name (6~{R},10~{R})-2,2,6,10,14-pentamethylpentadecanoic acid

SMILES C(=O)(C(C)(C)CCCC(C)CCCC(C)CCCC(C)C)O

Canonical_SMILES C[C@@H](CCCC(C(=O)O)(C)C)CCC[C@@H](CCCC(C)C)C

InChI 1/C20H40O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-20(5,6)19(21)22/h16-18H,7-15H2,1-6H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H40O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-20(5,6)19(21)22/h16-18H,7-15H2,1-6H3,(H,21,22)/t17-,18-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,1,20,21,22/E:(1,2)(5,6)(21,22)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,1,20,22,21/E:(1,2)(5,6)/rA:62cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s8;s9;s9;s10;s10;s2s3s11;s4s12s13;s5s14s15;s1s6s7s16;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;/rC:;-9.6603,3.268,0;-11.0263,2.9019,0;-7.1962,-.4641,0;-3.7321,-2.4641,0;.366,-1.366,0;-1.366,-.366,0;-8.4282,1.4019,0;-4.9641,-.5981,0;-1.5,-2.5981,0;-9.2942,1.9019,0;-7.5622,.9019,0;-5.8301,-.0981,0;-4.0981,-1.0981,0;-2.366,-2.0981,0;-1,-1.7321,0;-10.1603,2.4019,0;-6.6962,.4019,0;-3.2321,-1.5981,0;-.5,-.866,0;1,0,0;-.5,.866,0;-9.2272,3.018,0;-10.0933,3.518,0;-9.4103,3.701,0;-10.7763,3.3349,0;-11.2763,2.4689,0;-11.4593,3.1519,0;-6.7631,-.7141,0;-7.6292,-.2141,0;-7.4462,-.8971,0;-3.299,-2.7141,0;-4.1651,-2.2141,0;-3.9821,-2.8971,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-8.6782,.9689,0;-8.1782,1.8349,0;-4.7141,-.1651,0;-5.2141,-1.0311,0;-1.75,-3.0311,0;-1.067,-2.8481,0;-9.0442,2.3349,0;-9.5442,1.4689,0;-7.3122,1.3349,0;-7.8122,.4689,0;-6.0801,-.5311,0;-5.5801,.3349,0;-3.8481,-.6651,0;-4.3481,-1.5311,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-10.4103,1.9689,0;-6.4462,.8349,0;-2.9821,-1.1651,0;-.25,1.299,0;

Duplicates ChEBI179703_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179703_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179703_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179703_s0.sdf

Formula	C₂₀H₄₀O₂
MW	312.53
InChIKey	FDHVMORBQIKTOA-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	14
Unbranched_Chain	3
Chiral_Centers	2
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	7.36
logP	6.5363
PSA	37.3
MR	99.7658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.52763
PM7_Total_Energy_ev	-3590.02018
PM7_Electronic_Energy_ev	-28735.14614
PM7_Dipole_Debye	2.15324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.753
PM7_LUMO_Energy_ev	0.931
PM7_COSMO_Area_square_ang	421.6
PM7_COSMO_Volue_cubic_ang	470.35
PM7_Electron_Affinity_ev	-0.931
PM7_Ionization_Energy_ev	10.753
PM7_Energy_Gap_ev	11.684
PM7_Global_Hardness_ev	5.842
PM7_Global_Softness_ev	0.17117425539198905
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-1.4605
PM7_Electrophilicity_ev	2.064183584388908
OPENEYE_Name	(6~{R},10~{R})-2,2,6,10,14-pentamethylpentadecanoic acid
SMILES	C(=O)(C(C)(C)CCCC(C)CCCC(C)CCCC(C)C)O
Canonical_SMILES	C[C@@H](CCCC(C(=O)O)(C)C)CCC[C@@H](CCCC(C)C)C
InChI	1/C20H40O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-20(5,6)19(21)22/h16-18H,7-15H2,1-6H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H40O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-20(5,6)19(21)22/h16-18H,7-15H2,1-6H3,(H,21,22)/t17-,18-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,1,20,21,22/E:(1,2)(5,6)(21,22)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,1,20,22,21/E:(1,2)(5,6)/rA:62cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s8;s9;s9;s10;s10;s2s3s11;s4s12s13;s5s14s15;s1s6s7s16;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;/rC:;-9.6603,3.268,0;-11.0263,2.9019,0;-7.1962,-.4641,0;-3.7321,-2.4641,0;.366,-1.366,0;-1.366,-.366,0;-8.4282,1.4019,0;-4.9641,-.5981,0;-1.5,-2.5981,0;-9.2942,1.9019,0;-7.5622,.9019,0;-5.8301,-.0981,0;-4.0981,-1.0981,0;-2.366,-2.0981,0;-1,-1.7321,0;-10.1603,2.4019,0;-6.6962,.4019,0;-3.2321,-1.5981,0;-.5,-.866,0;1,0,0;-.5,.866,0;-9.2272,3.018,0;-10.0933,3.518,0;-9.4103,3.701,0;-10.7763,3.3349,0;-11.2763,2.4689,0;-11.4593,3.1519,0;-6.7631,-.7141,0;-7.6292,-.2141,0;-7.4462,-.8971,0;-3.299,-2.7141,0;-4.1651,-2.2141,0;-3.9821,-2.8971,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-8.6782,.9689,0;-8.1782,1.8349,0;-4.7141,-.1651,0;-5.2141,-1.0311,0;-1.75,-3.0311,0;-1.067,-2.8481,0;-9.0442,2.3349,0;-9.5442,1.4689,0;-7.3122,1.3349,0;-7.8122,.4689,0;-6.0801,-.5311,0;-5.5801,.3349,0;-3.8481,-.6651,0;-4.3481,-1.5311,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-10.4103,1.9689,0;-6.4462,.8349,0;-2.9821,-1.1651,0;-.25,1.299,0;
Duplicates	ChEBI179703_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179703_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179703_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179703_s0.sdf