CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181224_s0 (96858)

Formula C₂₅H₅₀NO₄

MW 428.67

InChIKey FNPHNLNTJNMAEE-MBURWPJMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 23

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.12

logP 6.3406

PSA 63.6

MR 127.72

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.61268

PM7_Total_Energy_ev -5109.53586

PM7_Electronic_Energy_ev -42945.70904

PM7_Dipole_Debye 40.04675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.792

PM7_LUMO_Energy_ev -4.147

PM7_COSMO_Area_square_ang 557.32

PM7_COSMO_Volue_cubic_ang 620.61

PM7_Electron_Affinity_ev 4.147

PM7_Ionization_Energy_ev 11.792

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -7.9695

PM7_Electronigativity_ev 7.9695

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 8.307773741007194

OPENEYE_Name [(2~{R})-3-carboxy-2-octadecanoyloxy-propyl]-trimethyl-ammonium

SMILES C(=O)(CC(C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O

InChI 1/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/p+1/fC25H50NO4/h27H/q+1

InChI_3D 1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/p+1/t23-/m1/s1

AuxInfo 1/1/N:3,4,5,6,9,11,13,15,17,19,21,23,22,20,18,16,14,12,10,8,7,24,25,1,2,26,27,29,28,30/E:(2,3,4)(27,28)/F:3,4,5,6,9,11,13,15,17,19,21,23,22,20,18,16,14,12,10,8,7,24,25,1,2,26,29,27,28,30/E:(2,3,4)/CRV:26+1,28-1/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;s7s24;s4s5s6s24;d1;d2;s1;s2s25;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:;-.134,-3.2321,0;14.5885,-11.732,0;-3.5981,-.2321,0;-3.2321,-1.5981,0;-2.2321,.134,0;-.5,-.866,0;.7321,-3.7321,0;13.7224,-11.232,0;1.5981,-4.2321,0;12.8564,-10.732,0;2.4641,-4.7321,0;11.9904,-10.232,0;3.3301,-5.2321,0;11.1244,-9.732,0;4.1962,-5.7321,0;10.2583,-9.232,0;5.0622,-6.2321,0;9.3923,-8.732,0;5.9282,-6.732,0;8.5263,-8.232,0;6.7942,-7.232,0;7.6603,-7.732,0;-1.866,-1.2321,0;-1,-1.7321,0;-2.7321,-.7321,0;1,0,0;-1,-3.7321,0;-.5,.866,0;-.134,-2.2321,0;14.3385,-12.1651,0;14.8385,-11.299,0;15.0215,-11.982,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.0311,.0179,0;-3.6651,-1.3481,0;-2.799,-1.8481,0;-3.4821,-2.0311,0;-1.799,-.116,0;-2.6651,.384,0;-1.9821,.567,0;-.933,-.616,0;-.067,-1.116,0;.4821,-4.1651,0;.9821,-3.299,0;13.9724,-10.799,0;13.4724,-11.6651,0;1.3481,-4.6651,0;1.8481,-3.799,0;13.1064,-10.299,0;12.6064,-11.1651,0;2.2141,-5.1651,0;2.7141,-4.299,0;12.2404,-9.799,0;11.7404,-10.6651,0;3.0801,-5.6651,0;3.5801,-4.799,0;11.3744,-9.299,0;10.8744,-10.1651,0;3.9462,-6.1651,0;4.4462,-5.299,0;10.5083,-8.799,0;10.0083,-9.6651,0;4.8122,-6.6651,0;5.3122,-5.799,0;9.6423,-8.299,0;9.1423,-9.1651,0;5.6782,-7.1651,0;6.1782,-6.299,0;8.7763,-7.799,0;8.2763,-8.6651,0;6.5442,-7.6651,0;7.0442,-6.799,0;7.9103,-7.299,0;7.4103,-8.1651,0;-1.616,-.799,0;-2.116,-1.6651,0;-1.25,-2.1651,0;-.25,1.299,0;

Duplicates ChEBI181224_s0;ChEBI189710;ChEBI190618_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181224_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181224_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181224_s0.sdf

Formula	C₂₅H₅₀NO₄
MW	428.67
InChIKey	FNPHNLNTJNMAEE-MBURWPJMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	23
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.12
logP	6.3406
PSA	63.6
MR	127.72
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.61268
PM7_Total_Energy_ev	-5109.53586
PM7_Electronic_Energy_ev	-42945.70904
PM7_Dipole_Debye	40.04675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.792
PM7_LUMO_Energy_ev	-4.147
PM7_COSMO_Area_square_ang	557.32
PM7_COSMO_Volue_cubic_ang	620.61
PM7_Electron_Affinity_ev	4.147
PM7_Ionization_Energy_ev	11.792
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-7.9695
PM7_Electronigativity_ev	7.9695
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	8.307773741007194
OPENEYE_Name	[(2~{R})-3-carboxy-2-octadecanoyloxy-propyl]-trimethyl-ammonium
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/p+1/fC25H50NO4/h27H/q+1
InChI_3D	1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/p+1/t23-/m1/s1
AuxInfo	1/1/N:3,4,5,6,9,11,13,15,17,19,21,23,22,20,18,16,14,12,10,8,7,24,25,1,2,26,27,29,28,30/E:(2,3,4)(27,28)/F:3,4,5,6,9,11,13,15,17,19,21,23,22,20,18,16,14,12,10,8,7,24,25,1,2,26,29,27,28,30/E:(2,3,4)/CRV:26+1,28-1/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;s7s24;s4s5s6s24;d1;d2;s1;s2s25;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:;-.134,-3.2321,0;14.5885,-11.732,0;-3.5981,-.2321,0;-3.2321,-1.5981,0;-2.2321,.134,0;-.5,-.866,0;.7321,-3.7321,0;13.7224,-11.232,0;1.5981,-4.2321,0;12.8564,-10.732,0;2.4641,-4.7321,0;11.9904,-10.232,0;3.3301,-5.2321,0;11.1244,-9.732,0;4.1962,-5.7321,0;10.2583,-9.232,0;5.0622,-6.2321,0;9.3923,-8.732,0;5.9282,-6.732,0;8.5263,-8.232,0;6.7942,-7.232,0;7.6603,-7.732,0;-1.866,-1.2321,0;-1,-1.7321,0;-2.7321,-.7321,0;1,0,0;-1,-3.7321,0;-.5,.866,0;-.134,-2.2321,0;14.3385,-12.1651,0;14.8385,-11.299,0;15.0215,-11.982,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.0311,.0179,0;-3.6651,-1.3481,0;-2.799,-1.8481,0;-3.4821,-2.0311,0;-1.799,-.116,0;-2.6651,.384,0;-1.9821,.567,0;-.933,-.616,0;-.067,-1.116,0;.4821,-4.1651,0;.9821,-3.299,0;13.9724,-10.799,0;13.4724,-11.6651,0;1.3481,-4.6651,0;1.8481,-3.799,0;13.1064,-10.299,0;12.6064,-11.1651,0;2.2141,-5.1651,0;2.7141,-4.299,0;12.2404,-9.799,0;11.7404,-10.6651,0;3.0801,-5.6651,0;3.5801,-4.799,0;11.3744,-9.299,0;10.8744,-10.1651,0;3.9462,-6.1651,0;4.4462,-5.299,0;10.5083,-8.799,0;10.0083,-9.6651,0;4.8122,-6.6651,0;5.3122,-5.799,0;9.6423,-8.299,0;9.1423,-9.1651,0;5.6782,-7.1651,0;6.1782,-6.299,0;8.7763,-7.799,0;8.2763,-8.6651,0;6.5442,-7.6651,0;7.0442,-6.799,0;7.9103,-7.299,0;7.4103,-8.1651,0;-1.616,-.799,0;-2.116,-1.6651,0;-1.25,-2.1651,0;-.25,1.299,0;
Duplicates	ChEBI181224_s0;ChEBI189710;ChEBI190618_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181224_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181224_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181224_s0.sdf