CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190643_s0 (104574)

Formula C₂₀H₄₀NO₄

MW 358.54

InChIKey OLAOWMDKXPIITQ-FCOCPACENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 18

Unbranched_Chain 12

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 0

XLogP3 0

XLogP 4.65

logP 4.3901

PSA 63.6

MR 103.685

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.11558

PM7_Total_Energy_ev -4359.70544

PM7_Electronic_Energy_ev -36688.39288

PM7_Dipole_Debye 25.63079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.273

PM7_LUMO_Energy_ev -4.141

PM7_COSMO_Area_square_ang 432.18

PM7_COSMO_Volue_cubic_ang 508.62

PM7_Electron_Affinity_ev 4.141

PM7_Ionization_Energy_ev 12.273

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -8.207

PM7_Electronigativity_ev 8.207

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 8.282691711756026

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

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

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

InChI 1/C20H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-20(24)25-18(16-19(22)23)17-21(2,3)4/h18H,5-17H2,1-4H3/p+1/fC20H40NO4/h22H/q+1

InChI_3D 1S/C20H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-20(24)25-18(16-19(22)23)17-21(2,3)4/h18H,5-17H2,1-4H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:3,4,5,6,9,11,13,15,17,18,16,14,12,10,8,7,19,20,1,2,21,22,24,23,25/E:(2,3,4)(22,23)/F:3,4,5,6,9,11,13,15,17,18,16,14,12,10,8,7,19,20,1,2,21,24,22,23,25/E:(2,3,4)/CRV:21+1,23-1/rA:65cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;s7s19;s4s5s6s19;d1;d2;s1;s2s20;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;s24;/rC:;-1.134,-2.2321,0;-11.1603,2.4019,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-10.2942,1.9019,0;-2.5,-2.5981,0;-9.4282,1.4019,0;-3.366,-2.0981,0;-8.5622,.9019,0;-4.2321,-1.5981,0;-7.6962,.4019,0;-5.0981,-1.0981,0;-6.8301,-.0981,0;-5.9641,-.5981,0;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;-11.4103,1.9689,0;-10.9103,2.8349,0;-11.5933,2.6519,0;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;-10.0442,2.3349,0;-10.5442,1.4689,0;-2.25,-2.1651,0;-2.75,-3.0311,0;-9.6782,.9689,0;-9.1782,1.8349,0;-3.116,-1.6651,0;-3.616,-2.5311,0;-8.8122,.4689,0;-8.3122,1.3349,0;-3.9821,-1.1651,0;-4.4821,-2.0311,0;-7.9462,-.0311,0;-7.4462,.8349,0;-4.8481,-.6651,0;-5.3481,-1.5311,0;-7.0801,-.5311,0;-6.5801,.3349,0;-5.7141,-.1651,0;-6.2141,-1.0311,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-.25,1.299,0;

Duplicates ChEBI190643_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190643_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190643_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190643_s0.sdf

Formula	C₂₀H₄₀NO₄
MW	358.54
InChIKey	OLAOWMDKXPIITQ-FCOCPACENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	18
Unbranched_Chain	12
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	0
XLogP3	0
XLogP	4.65
logP	4.3901
PSA	63.6
MR	103.685
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.11558
PM7_Total_Energy_ev	-4359.70544
PM7_Electronic_Energy_ev	-36688.39288
PM7_Dipole_Debye	25.63079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.273
PM7_LUMO_Energy_ev	-4.141
PM7_COSMO_Area_square_ang	432.18
PM7_COSMO_Volue_cubic_ang	508.62
PM7_Electron_Affinity_ev	4.141
PM7_Ionization_Energy_ev	12.273
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-8.207
PM7_Electronigativity_ev	8.207
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	8.282691711756026
OPENEYE_Name	[(2~{R})-3-carboxy-2-tridecanoyloxy-propyl]-trimethyl-ammonium
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(=O)CCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C20H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-20(24)25-18(16-19(22)23)17-21(2,3)4/h18H,5-17H2,1-4H3/p+1/fC20H40NO4/h22H/q+1
InChI_3D	1S/C20H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-20(24)25-18(16-19(22)23)17-21(2,3)4/h18H,5-17H2,1-4H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:3,4,5,6,9,11,13,15,17,18,16,14,12,10,8,7,19,20,1,2,21,22,24,23,25/E:(2,3,4)(22,23)/F:3,4,5,6,9,11,13,15,17,18,16,14,12,10,8,7,19,20,1,2,21,24,22,23,25/E:(2,3,4)/CRV:21+1,23-1/rA:65cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;s7s19;s4s5s6s19;d1;d2;s1;s2s20;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;s24;/rC:;-1.134,-2.2321,0;-11.1603,2.4019,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-10.2942,1.9019,0;-2.5,-2.5981,0;-9.4282,1.4019,0;-3.366,-2.0981,0;-8.5622,.9019,0;-4.2321,-1.5981,0;-7.6962,.4019,0;-5.0981,-1.0981,0;-6.8301,-.0981,0;-5.9641,-.5981,0;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;-11.4103,1.9689,0;-10.9103,2.8349,0;-11.5933,2.6519,0;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;-10.0442,2.3349,0;-10.5442,1.4689,0;-2.25,-2.1651,0;-2.75,-3.0311,0;-9.6782,.9689,0;-9.1782,1.8349,0;-3.116,-1.6651,0;-3.616,-2.5311,0;-8.8122,.4689,0;-8.3122,1.3349,0;-3.9821,-1.1651,0;-4.4821,-2.0311,0;-7.9462,-.0311,0;-7.4462,.8349,0;-4.8481,-.6651,0;-5.3481,-1.5311,0;-7.0801,-.5311,0;-6.5801,.3349,0;-5.7141,-.1651,0;-6.2141,-1.0311,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-.25,1.299,0;
Duplicates	ChEBI190643_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190643_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190643_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190643_s0.sdf