CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177821_s0 (94075)

Formula C₂₀H₃₉NO₅

MW 373.53

InChIKey DOFFCMLMRQLXPK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 3.3609

PSA 83.83

MR 104.847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.90672

PM7_Total_Energy_ev -4645.72231

PM7_Electronic_Energy_ev -39586.47813

PM7_Dipole_Debye 16.58649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.748

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 437.97

PM7_COSMO_Volue_cubic_ang 520.24

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 7.748

PM7_Energy_Gap_ev 6.567

PM7_Global_Hardness_ev 3.2835

PM7_Global_Softness_ev 0.30455306837216384

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -0.820875

PM7_Electrophilicity_ev 3.0351393710979138

OPENEYE_Name (3~{R})-3-[(3~{S})-3-hydroxytridecanoyl]oxy-4-(trimethylammonio)butanoate

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

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

InChI 1/C20H39NO5/c1-5-6-7-8-9-10-11-12-13-17(22)14-20(25)26-18(15-19(23)24)16-21(2,3)4/h17-18,22H,5-16H2,1-4H3

InChI_3D 1S/C20H39NO5/c1-5-6-7-8-9-10-11-12-13-17(22)14-20(25)26-18(15-19(23)24)16-21(2,3)4/h17-18,22H,5-16H2,1-4H3/p+1/t17-,18+/m0/s1

AuxInfo 1/0/N:3,4,5,6,9,10,11,12,13,14,15,16,17,8,7,18,20,19,1,2,21,25,22,23,24,26/E:(2,3,4)(23,24)/CRV:21+1,23-1/rA:65cCCCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;;s7s18;s8s17;s4s5s6s18;s1;d1;d2;s20;s2s19;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;s20;s25;/rC:;-1.134,-2.2321,0;-7.134,-12.6244,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-6.634,-11.7583,0;-6.134,-10.8923,0;-5.634,-10.0263,0;-5.134,-9.1603,0;-4.634,-8.2942,0;-4.134,-7.4282,0;-3.634,-6.5622,0;-3.134,-5.6962,0;-2.634,-4.8301,0;1.2321,-1.866,0;.366,-1.366,0;-2.134,-3.9641,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-1.634,-1.366,0;-1.268,-4.4641,0;-.134,-2.2321,0;-6.701,-12.8744,0;-7.567,-12.3744,0;-7.384,-13.0574,0;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;-1.201,-3.3481,0;-2.067,-2.8481,0;-7.067,-11.5083,0;-6.201,-12.0083,0;-6.567,-10.6423,0;-5.701,-11.1423,0;-6.067,-9.7763,0;-5.201,-10.2763,0;-5.567,-8.9103,0;-4.701,-9.4103,0;-5.067,-8.0442,0;-4.201,-8.5442,0;-4.567,-7.1782,0;-3.701,-7.6782,0;-4.067,-6.3122,0;-3.201,-6.8122,0;-3.567,-5.4462,0;-2.701,-5.9462,0;-3.067,-4.5801,0;-2.201,-5.0801,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-2.567,-3.7141,0;-.8349,-4.2141,0;

Duplicates ChEBI177821_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177821_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177821_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177821_s0.sdf

Formula	C₂₀H₃₉NO₅
MW	373.53
InChIKey	DOFFCMLMRQLXPK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	3.3609
PSA	83.83
MR	104.847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.90672
PM7_Total_Energy_ev	-4645.72231
PM7_Electronic_Energy_ev	-39586.47813
PM7_Dipole_Debye	16.58649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.748
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	437.97
PM7_COSMO_Volue_cubic_ang	520.24
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	7.748
PM7_Energy_Gap_ev	6.567
PM7_Global_Hardness_ev	3.2835
PM7_Global_Softness_ev	0.30455306837216384
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-0.820875
PM7_Electrophilicity_ev	3.0351393710979138
OPENEYE_Name	(3~{R})-3-[(3~{S})-3-hydroxytridecanoyl]oxy-4-(trimethylammonio)butanoate
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(=O)CC(CCCCCCCCCC)O)[O-]
Canonical_SMILES	CCCCCCCCCC[C@@H](CC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O)O
InChI	1/C20H39NO5/c1-5-6-7-8-9-10-11-12-13-17(22)14-20(25)26-18(15-19(23)24)16-21(2,3)4/h17-18,22H,5-16H2,1-4H3
InChI_3D	1S/C20H39NO5/c1-5-6-7-8-9-10-11-12-13-17(22)14-20(25)26-18(15-19(23)24)16-21(2,3)4/h17-18,22H,5-16H2,1-4H3/p+1/t17-,18+/m0/s1
AuxInfo	1/0/N:3,4,5,6,9,10,11,12,13,14,15,16,17,8,7,18,20,19,1,2,21,25,22,23,24,26/E:(2,3,4)(23,24)/CRV:21+1,23-1/rA:65cCCCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;;s7s18;s8s17;s4s5s6s18;s1;d1;d2;s20;s2s19;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;s20;s25;/rC:;-1.134,-2.2321,0;-7.134,-12.6244,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-6.634,-11.7583,0;-6.134,-10.8923,0;-5.634,-10.0263,0;-5.134,-9.1603,0;-4.634,-8.2942,0;-4.134,-7.4282,0;-3.634,-6.5622,0;-3.134,-5.6962,0;-2.634,-4.8301,0;1.2321,-1.866,0;.366,-1.366,0;-2.134,-3.9641,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-1.634,-1.366,0;-1.268,-4.4641,0;-.134,-2.2321,0;-6.701,-12.8744,0;-7.567,-12.3744,0;-7.384,-13.0574,0;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;-1.201,-3.3481,0;-2.067,-2.8481,0;-7.067,-11.5083,0;-6.201,-12.0083,0;-6.567,-10.6423,0;-5.701,-11.1423,0;-6.067,-9.7763,0;-5.201,-10.2763,0;-5.567,-8.9103,0;-4.701,-9.4103,0;-5.067,-8.0442,0;-4.201,-8.5442,0;-4.567,-7.1782,0;-3.701,-7.6782,0;-4.067,-6.3122,0;-3.201,-6.8122,0;-3.567,-5.4462,0;-2.701,-5.9462,0;-3.067,-4.5801,0;-2.201,-5.0801,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-2.567,-3.7141,0;-.8349,-4.2141,0;
Duplicates	ChEBI177821_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177821_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177821_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177821_s0.sdf