CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190604_s0 (104540)

Formula C₂₄H₄₈NO₄

MW 414.65

InChIKey DWSFAVOTORHAAL-ZFOQYTOENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 22

Unbranched_Chain 16

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 6.63

logP 5.9505

PSA 63.6

MR 122.913

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.2278

PM7_Total_Energy_ev -4959.56611

PM7_Electronic_Energy_ev -42471.02835

PM7_Dipole_Debye 37.09502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.896

PM7_LUMO_Energy_ev -4.14

PM7_COSMO_Area_square_ang 528.18

PM7_COSMO_Volue_cubic_ang 599.23

PM7_Electron_Affinity_ev 4.14

PM7_Ionization_Energy_ev 11.896

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -8.018

PM7_Electronigativity_ev 8.018

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 8.288850438370295

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

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

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

InChI 1/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3/p+1/fC24H48NO4/h26H/q+1

InChI_3D 1S/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3/p+1/t22-/m1/s1

AuxInfo 1/1/N:3,4,5,6,9,11,13,15,17,19,21,22,20,18,16,14,12,10,8,7,23,24,1,2,25,26,28,27,29/E:(2,3,4)(26,27)/F:3,4,5,6,9,11,13,15,17,19,21,22,20,18,16,14,12,10,8,7,23,24,1,2,25,28,26,27,29/E:(2,3,4)/CRV:25+1,27-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;s7s23;s4s5s6s23;d1;d2;s1;s2s24;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;s28;/rC:;-1.134,-2.2321,0;-14.6244,4.4019,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-13.7583,3.9019,0;-2.5,-2.5981,0;-12.8923,3.4019,0;-3.366,-2.0981,0;-12.0263,2.9019,0;-4.2321,-1.5981,0;-11.1603,2.4019,0;-5.0981,-1.0981,0;-10.2942,1.9019,0;-5.9641,-.5981,0;-9.4282,1.4019,0;-6.8301,-.0981,0;-8.5622,.9019,0;-7.6962,.4019,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;1,0,0;-1.634,-1.366,0;-.5,.866,0;-.134,-2.2321,0;-14.8744,3.9689,0;-14.3744,4.8349,0;-15.0574,4.6519,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;-1.884,-3.5311,0;-1.201,-3.3481,0;-14.0083,3.4689,0;-13.5083,4.3349,0;-2.25,-2.1651,0;-2.75,-3.0311,0;-13.1423,2.9689,0;-12.6423,3.8349,0;-3.116,-1.6651,0;-3.616,-2.5311,0;-12.2763,2.4689,0;-11.7763,3.3349,0;-3.9821,-1.1651,0;-4.4821,-2.0311,0;-11.4103,1.9689,0;-10.9103,2.8349,0;-4.8481,-.6651,0;-5.3481,-1.5311,0;-10.5442,1.4689,0;-10.0442,2.3349,0;-5.7141,-.1651,0;-6.2141,-1.0311,0;-9.6782,.9689,0;-9.1782,1.8349,0;-6.5801,.3349,0;-7.0801,-.5311,0;-8.8122,.4689,0;-8.3122,1.3349,0;-7.4462,.8349,0;-7.9462,-.0311,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-.25,1.299,0;

Duplicates ChEBI190604_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190604_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190604_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190604_s0.sdf

Formula	C₂₄H₄₈NO₄
MW	414.65
InChIKey	DWSFAVOTORHAAL-ZFOQYTOENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	22
Unbranched_Chain	16
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	6.63
logP	5.9505
PSA	63.6
MR	122.913
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.2278
PM7_Total_Energy_ev	-4959.56611
PM7_Electronic_Energy_ev	-42471.02835
PM7_Dipole_Debye	37.09502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.896
PM7_LUMO_Energy_ev	-4.14
PM7_COSMO_Area_square_ang	528.18
PM7_COSMO_Volue_cubic_ang	599.23
PM7_Electron_Affinity_ev	4.14
PM7_Ionization_Energy_ev	11.896
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-8.018
PM7_Electronigativity_ev	8.018
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	8.288850438370295
OPENEYE_Name	[(2~{R})-3-carboxy-2-heptadecanoyloxy-propyl]-trimethyl-ammonium
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3/p+1/fC24H48NO4/h26H/q+1
InChI_3D	1S/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3/p+1/t22-/m1/s1
AuxInfo	1/1/N:3,4,5,6,9,11,13,15,17,19,21,22,20,18,16,14,12,10,8,7,23,24,1,2,25,26,28,27,29/E:(2,3,4)(26,27)/F:3,4,5,6,9,11,13,15,17,19,21,22,20,18,16,14,12,10,8,7,23,24,1,2,25,28,26,27,29/E:(2,3,4)/CRV:25+1,27-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;s7s23;s4s5s6s23;d1;d2;s1;s2s24;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;s28;/rC:;-1.134,-2.2321,0;-14.6244,4.4019,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-13.7583,3.9019,0;-2.5,-2.5981,0;-12.8923,3.4019,0;-3.366,-2.0981,0;-12.0263,2.9019,0;-4.2321,-1.5981,0;-11.1603,2.4019,0;-5.0981,-1.0981,0;-10.2942,1.9019,0;-5.9641,-.5981,0;-9.4282,1.4019,0;-6.8301,-.0981,0;-8.5622,.9019,0;-7.6962,.4019,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;1,0,0;-1.634,-1.366,0;-.5,.866,0;-.134,-2.2321,0;-14.8744,3.9689,0;-14.3744,4.8349,0;-15.0574,4.6519,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;-1.884,-3.5311,0;-1.201,-3.3481,0;-14.0083,3.4689,0;-13.5083,4.3349,0;-2.25,-2.1651,0;-2.75,-3.0311,0;-13.1423,2.9689,0;-12.6423,3.8349,0;-3.116,-1.6651,0;-3.616,-2.5311,0;-12.2763,2.4689,0;-11.7763,3.3349,0;-3.9821,-1.1651,0;-4.4821,-2.0311,0;-11.4103,1.9689,0;-10.9103,2.8349,0;-4.8481,-.6651,0;-5.3481,-1.5311,0;-10.5442,1.4689,0;-10.0442,2.3349,0;-5.7141,-.1651,0;-6.2141,-1.0311,0;-9.6782,.9689,0;-9.1782,1.8349,0;-6.5801,.3349,0;-7.0801,-.5311,0;-8.8122,.4689,0;-8.3122,1.3349,0;-7.4462,.8349,0;-7.9462,-.0311,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-.25,1.299,0;
Duplicates	ChEBI190604_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190604_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190604_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190604_s0.sdf