CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183502_s0 (98319)

Formula C₂₈H₅₃NO₆

MW 499.73

InChIKey FTLDFSGPEPRILR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 88

Rotat_Bonds 27

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 5.4941

PSA 93.06

MR 143.914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.49578

PM7_Total_Energy_ev -6112.86705

PM7_Electronic_Energy_ev -65291.83079

PM7_Dipole_Debye 11.31177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 521.18

PM7_COSMO_Volue_cubic_ang 708.27

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 2.581008442330559

OPENEYE_Name (2~{R})-4-[(2~{R})-2-hydroxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-2-(trimethylammonio)butanoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](COCC[C@@H]([N+](C)(C)C)C(=O)O)O

InChI 1/C28H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)35-24-25(30)23-34-22-21-26(28(32)33)29(2,3)4/h12-13,25-26,30H,5-11,14-24H2,1-4H3

InChI_3D 1S/C28H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)35-24-25(30)23-34-22-21-26(28(32)33)29(2,3)4/h12-13,25-26,30H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-,26-/m1/s1

AuxInfo 1/0/N:5,6,7,8,12,16,20,22,18,14,10,2,1,9,13,17,21,19,15,11,23,24,26,25,28,27,4,3,29,33,32,30,31,35,34/E:(2,3,4)(32,33)/CRV:29+1,32-1/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;;s23;;;s3s23;s25s26;s6s7s8s27;s3;d3;d4;s28;s4s25;s24s26;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s25;s26;s26;s27;s28;s33;/rC:;-.5,-.866,0;-7.634,13.4904,0;-4,6.9282,0;-8.5,-.866,0;-9.5,14.7224,0;-8.134,14.3564,0;-9.866,13.3564,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-8,12.1244,0;-7.5,11.2583,0;-5.5,7.7942,0;-6.5,9.5263,0;-8.5,12.9904,0;-6,8.6603,0;-9,13.8564,0;-7.634,14.4904,0;-6.7679,12.9904,0;-3.5,7.7942,0;-6.866,8.1603,0;-5,6.9282,0;-7,10.3923,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-9.933,14.4724,0;-9.067,14.9724,0;-9.75,15.1554,0;-8.384,14.7894,0;-7.884,13.9234,0;-7.701,14.6064,0;-9.616,12.9234,0;-10.116,13.7894,0;-10.299,13.1064,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-8.433,11.8744,0;-7.567,12.3744,0;-7.067,11.5083,0;-7.933,11.0083,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-8.933,12.7404,0;-5.567,8.9103,0;-6.866,7.6603,0;

Duplicates ChEBI183502_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183502_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183502_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183502_s0.sdf

Formula	C₂₈H₅₃NO₆
MW	499.73
InChIKey	FTLDFSGPEPRILR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	88
Rotat_Bonds	27
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	5.4941
PSA	93.06
MR	143.914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.49578
PM7_Total_Energy_ev	-6112.86705
PM7_Electronic_Energy_ev	-65291.83079
PM7_Dipole_Debye	11.31177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	521.18
PM7_COSMO_Volue_cubic_ang	708.27
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	2.581008442330559
OPENEYE_Name	(2~{R})-4-[(2~{R})-2-hydroxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-2-(trimethylammonio)butanoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](COCC[C@@H]([N+](C)(C)C)C(=O)O)O
InChI	1/C28H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)35-24-25(30)23-34-22-21-26(28(32)33)29(2,3)4/h12-13,25-26,30H,5-11,14-24H2,1-4H3
InChI_3D	1S/C28H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)35-24-25(30)23-34-22-21-26(28(32)33)29(2,3)4/h12-13,25-26,30H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-,26-/m1/s1
AuxInfo	1/0/N:5,6,7,8,12,16,20,22,18,14,10,2,1,9,13,17,21,19,15,11,23,24,26,25,28,27,4,3,29,33,32,30,31,35,34/E:(2,3,4)(32,33)/CRV:29+1,32-1/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;;s23;;;s3s23;s25s26;s6s7s8s27;s3;d3;d4;s28;s4s25;s24s26;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s25;s26;s26;s27;s28;s33;/rC:;-.5,-.866,0;-7.634,13.4904,0;-4,6.9282,0;-8.5,-.866,0;-9.5,14.7224,0;-8.134,14.3564,0;-9.866,13.3564,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-8,12.1244,0;-7.5,11.2583,0;-5.5,7.7942,0;-6.5,9.5263,0;-8.5,12.9904,0;-6,8.6603,0;-9,13.8564,0;-7.634,14.4904,0;-6.7679,12.9904,0;-3.5,7.7942,0;-6.866,8.1603,0;-5,6.9282,0;-7,10.3923,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-9.933,14.4724,0;-9.067,14.9724,0;-9.75,15.1554,0;-8.384,14.7894,0;-7.884,13.9234,0;-7.701,14.6064,0;-9.616,12.9234,0;-10.116,13.7894,0;-10.299,13.1064,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-8.433,11.8744,0;-7.567,12.3744,0;-7.067,11.5083,0;-7.933,11.0083,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-8.933,12.7404,0;-5.567,8.9103,0;-6.866,7.6603,0;
Duplicates	ChEBI183502_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183502_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183502_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183502_s0.sdf