CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177642_s0 (93906)

Formula C₁₈H₃₅NO₅

MW 345.48

InChIKey WJHMEFKQZOKPMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 17

Unbranched_Chain 8

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 3.36

logP 2.5807

PSA 83.83

MR 95.233

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.19226

PM7_Total_Energy_ev -4345.85503

PM7_Electronic_Energy_ev -33957.89152

PM7_Dipole_Debye 19.26907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.755

PM7_LUMO_Energy_ev -1.312

PM7_COSMO_Area_square_ang 417.54

PM7_COSMO_Volue_cubic_ang 470.47

PM7_Electron_Affinity_ev 1.312

PM7_Ionization_Energy_ev 7.755

PM7_Energy_Gap_ev 6.443

PM7_Global_Hardness_ev 3.2215

PM7_Global_Softness_ev 0.3104144032283098

PM7_Chemical_Potential_ev -4.5335

PM7_Electronigativity_ev 4.5335

PM7_Back_Donation_Energy_ev -0.805375

PM7_Electrophilicity_ev 3.189914985255316

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

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

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

InChI 1/C18H35NO5/c1-5-6-7-8-9-10-11-15(20)12-18(23)24-16(13-17(21)22)14-19(2,3)4/h15-16,20H,5-14H2,1-4H3

InChI_3D 1S/C18H35NO5/c1-5-6-7-8-9-10-11-15(20)12-18(23)24-16(13-17(21)22)14-19(2,3)4/h15-16,20H,5-14H2,1-4H3/p+1/t15-,16+/m0/s1

AuxInfo 1/0/N:3,4,5,6,9,10,11,12,13,14,15,8,7,16,18,17,1,2,19,23,20,21,22,24/E:(2,3,4)(21,22)/CRV:19+1,21-1/rA:59cCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s9;s10;s11;s12;s13;s14;;s7s16;s8s15;s4s5s6s16;s1;d1;d2;s18;s2s17;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;s18;s23;/rC:;-1.134,-2.2321,0;-6.134,-10.8923,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-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;-5.701,-11.1423,0;-6.567,-10.6423,0;-6.384,-11.3253,0;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;-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 ChEBI177642_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177642_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177642_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177642_s0.sdf

Formula	C₁₈H₃₅NO₅
MW	345.48
InChIKey	WJHMEFKQZOKPMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	17
Unbranched_Chain	8
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	3.36
logP	2.5807
PSA	83.83
MR	95.233
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.19226
PM7_Total_Energy_ev	-4345.85503
PM7_Electronic_Energy_ev	-33957.89152
PM7_Dipole_Debye	19.26907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.755
PM7_LUMO_Energy_ev	-1.312
PM7_COSMO_Area_square_ang	417.54
PM7_COSMO_Volue_cubic_ang	470.47
PM7_Electron_Affinity_ev	1.312
PM7_Ionization_Energy_ev	7.755
PM7_Energy_Gap_ev	6.443
PM7_Global_Hardness_ev	3.2215
PM7_Global_Softness_ev	0.3104144032283098
PM7_Chemical_Potential_ev	-4.5335
PM7_Electronigativity_ev	4.5335
PM7_Back_Donation_Energy_ev	-0.805375
PM7_Electrophilicity_ev	3.189914985255316
OPENEYE_Name	(3~{R})-3-[(3~{S})-3-hydroxyundecanoyl]oxy-4-(trimethylammonio)butanoate
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(=O)CC(CCCCCCCC)O)[O-]
Canonical_SMILES	CCCCCCCC[C@@H](CC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O)O
InChI	1/C18H35NO5/c1-5-6-7-8-9-10-11-15(20)12-18(23)24-16(13-17(21)22)14-19(2,3)4/h15-16,20H,5-14H2,1-4H3
InChI_3D	1S/C18H35NO5/c1-5-6-7-8-9-10-11-15(20)12-18(23)24-16(13-17(21)22)14-19(2,3)4/h15-16,20H,5-14H2,1-4H3/p+1/t15-,16+/m0/s1
AuxInfo	1/0/N:3,4,5,6,9,10,11,12,13,14,15,8,7,16,18,17,1,2,19,23,20,21,22,24/E:(2,3,4)(21,22)/CRV:19+1,21-1/rA:59cCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s9;s10;s11;s12;s13;s14;;s7s16;s8s15;s4s5s6s16;s1;d1;d2;s18;s2s17;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;s18;s23;/rC:;-1.134,-2.2321,0;-6.134,-10.8923,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-1.634,-3.0981,0;-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;-5.701,-11.1423,0;-6.567,-10.6423,0;-6.384,-11.3253,0;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;-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	ChEBI177642_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177642_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177642_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177642_s0.sdf