CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177814_s0 (94067)

Formula C₂₁H₄₁NO₃

MW 355.56

InChIKey ILSMDNVBZYGMDG-PDJAEHLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 5.6533

PSA 66.4

MR 107.834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.60187

PM7_Total_Energy_ev -4207.87517

PM7_Electronic_Energy_ev -38419.55243

PM7_Dipole_Debye 3.09732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.037

PM7_LUMO_Energy_ev 0.601

PM7_COSMO_Area_square_ang 408.59

PM7_COSMO_Volue_cubic_ang 527.4

PM7_Electron_Affinity_ev -0.601

PM7_Ionization_Energy_ev 10.037

PM7_Energy_Gap_ev 10.638

PM7_Global_Hardness_ev 5.319

PM7_Global_Softness_ev 0.18800526414739613

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -1.32975

PM7_Electrophilicity_ev 2.0924538447076517

OPENEYE_Name 2-[[(2~{R},6~{R},10~{R})-2,6,10,14-tetramethylpentadecanoyl]amino]acetic acid

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

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

InChI 1/C21H41NO3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)21(25)22-15-20(23)24/h16-19H,6-15H2,1-5H3,(H,22,25)(H,23,24)/f/h22-23H

InChI_3D 1S/C21H41NO3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)21(25)22-15-20(23)24/h16-19H,6-15H2,1-5H3,(H,22,25)(H,23,24)/t17-,18-,19-/m1/s1

AuxInfo 1/1/N:4,5,7,6,3,10,11,9,14,15,17,16,13,12,8,19,21,20,18,2,1,22,24,25,23/E:(1,2)(23,24)/F:4,5,7,6,3,10,11,9,14,15,17,16,13,12,8,19,21,20,18,2,1,22,25,24,23/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;;;;s9;s9;s10;s10;s11;s11;s1s3s12;s4s5s14;s6s13s16;s7s15s17;s1s8;d1;d2;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;s17;s18;s19;s20;s21;s22;s25;/rC:;.5,2.5981,0;-1.366,-.366,0;3.5622,-7.8301,0;3.9282,-9.1962,0;2.4641,-3.7321,0;7.2942,-5.366,0;0,1.7321,0;1.2321,-1.866,0;5.4282,-6.5981,0;4.6962,-3.866,0;.366,-1.366,0;2.0981,-2.366,0;4.9282,-7.4641,0;5.9282,-5.7321,0;3.8301,-3.366,0;5.5622,-4.366,0;-.5,-.866,0;4.4282,-8.3301,0;2.9641,-2.866,0;6.4282,-4.866,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;3.8122,-7.3971,0;3.3122,-8.2631,0;3.1292,-7.5801,0;3.4952,-8.9462,0;3.6782,-9.6292,0;4.3612,-9.4462,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;7.0442,-5.799,0;7.5442,-4.933,0;7.7272,-5.616,0;.433,1.4821,0;-.433,1.9821,0;.9821,-2.299,0;1.4821,-1.433,0;5.8612,-6.8481,0;4.9952,-6.3481,0;4.4462,-4.299,0;4.9462,-3.433,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;4.4952,-7.2141,0;5.3612,-7.7141,0;6.3612,-5.9821,0;5.4952,-5.4821,0;4.0801,-2.933,0;3.5801,-3.799,0;5.3122,-4.799,0;5.8122,-3.933,0;-.75,-1.299,0;4.8612,-8.5801,0;3.2141,-2.433,0;6.6782,-4.433,0;-1,.866,0;.25,3.8971,0;

Duplicates ChEBI177814_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177814_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177814_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177814_s0.sdf

Formula	C₂₁H₄₁NO₃
MW	355.56
InChIKey	ILSMDNVBZYGMDG-PDJAEHLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	5.6533
PSA	66.4
MR	107.834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.60187
PM7_Total_Energy_ev	-4207.87517
PM7_Electronic_Energy_ev	-38419.55243
PM7_Dipole_Debye	3.09732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.037
PM7_LUMO_Energy_ev	0.601
PM7_COSMO_Area_square_ang	408.59
PM7_COSMO_Volue_cubic_ang	527.4
PM7_Electron_Affinity_ev	-0.601
PM7_Ionization_Energy_ev	10.037
PM7_Energy_Gap_ev	10.638
PM7_Global_Hardness_ev	5.319
PM7_Global_Softness_ev	0.18800526414739613
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-1.32975
PM7_Electrophilicity_ev	2.0924538447076517
OPENEYE_Name	2-[[(2~{R},6~{R},10~{R})-2,6,10,14-tetramethylpentadecanoyl]amino]acetic acid
SMILES	C(=O)(C(C)CCCC(C)CCCC(C)CCCC(C)C)NCC(=O)O
Canonical_SMILES	C[C@@H](CCC[C@H](C(=O)NCC(=O)O)C)CCC[C@@H](CCCC(C)C)C
InChI	1/C21H41NO3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)21(25)22-15-20(23)24/h16-19H,6-15H2,1-5H3,(H,22,25)(H,23,24)/f/h22-23H
InChI_3D	1S/C21H41NO3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)21(25)22-15-20(23)24/h16-19H,6-15H2,1-5H3,(H,22,25)(H,23,24)/t17-,18-,19-/m1/s1
AuxInfo	1/1/N:4,5,7,6,3,10,11,9,14,15,17,16,13,12,8,19,21,20,18,2,1,22,24,25,23/E:(1,2)(23,24)/F:4,5,7,6,3,10,11,9,14,15,17,16,13,12,8,19,21,20,18,2,1,22,25,24,23/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;;;;s9;s9;s10;s10;s11;s11;s1s3s12;s4s5s14;s6s13s16;s7s15s17;s1s8;d1;d2;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;s17;s18;s19;s20;s21;s22;s25;/rC:;.5,2.5981,0;-1.366,-.366,0;3.5622,-7.8301,0;3.9282,-9.1962,0;2.4641,-3.7321,0;7.2942,-5.366,0;0,1.7321,0;1.2321,-1.866,0;5.4282,-6.5981,0;4.6962,-3.866,0;.366,-1.366,0;2.0981,-2.366,0;4.9282,-7.4641,0;5.9282,-5.7321,0;3.8301,-3.366,0;5.5622,-4.366,0;-.5,-.866,0;4.4282,-8.3301,0;2.9641,-2.866,0;6.4282,-4.866,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;3.8122,-7.3971,0;3.3122,-8.2631,0;3.1292,-7.5801,0;3.4952,-8.9462,0;3.6782,-9.6292,0;4.3612,-9.4462,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;7.0442,-5.799,0;7.5442,-4.933,0;7.7272,-5.616,0;.433,1.4821,0;-.433,1.9821,0;.9821,-2.299,0;1.4821,-1.433,0;5.8612,-6.8481,0;4.9952,-6.3481,0;4.4462,-4.299,0;4.9462,-3.433,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;4.4952,-7.2141,0;5.3612,-7.7141,0;6.3612,-5.9821,0;5.4952,-5.4821,0;4.0801,-2.933,0;3.5801,-3.799,0;5.3122,-4.799,0;5.8122,-3.933,0;-.75,-1.299,0;4.8612,-8.5801,0;3.2141,-2.433,0;6.6782,-4.433,0;-1,.866,0;.25,3.8971,0;
Duplicates	ChEBI177814_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177814_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177814_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177814_s0.sdf