CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192175_s0 (105829)

Formula C₂₇H₄₇NO₃

MW 433.67

InChIKey IQXMDFJCEXZSCE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 78

Rotat_Bonds 21

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.37

logP 6.6982

PSA 46.53

MR 135.238

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.72508

PM7_Total_Energy_ev -5020.88479

PM7_Electronic_Energy_ev -50957.0114

PM7_Dipole_Debye 16.45869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.797

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 473.85

PM7_COSMO_Volue_cubic_ang 657.8

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 7.797

PM7_Energy_Gap_ev 7.089

PM7_Global_Hardness_ev 3.5445

PM7_Global_Softness_ev 0.2821272393849626

PM7_Chemical_Potential_ev -4.2525

PM7_Electronigativity_ev 4.2525

PM7_Back_Donation_Energy_ev -0.886125

PM7_Electrophilicity_ev 2.550960114261532

OPENEYE_Name (3~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoxy]-4-(trimethylammonio)butanoate

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCOC(CC(=O)[O-])C[N+](C)(C)C

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCCO[C@@H](C[N+](C)(C)C)CC(=O)O

InChI 1/C27H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31-26(24-27(29)30)25-28(2,3)4/h9-10,12-13,15-16,18-19,26H,5-8,11,14,17,20-25H2,1-4H3

InChI_3D 1S/C27H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31-26(24-27(29)30)25-28(2,3)4/h9-10,12-13,15-16,18-19,26H,5-8,11,14,17,20-25H2,1-4H3/p+1/b10-9-,13-12-,16-15-,19-18-/t26-/m1/s1

AuxInfo 1/0/N:10,11,12,13,20,23,21,17,7,5,15,3,1,14,2,4,16,6,8,18,22,24,26,19,25,27,9,28,29,30,31/E:(2,3,4)(29,30)/CRV:28+1,29-1/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s17;s18;s20s21;s22;;s24;s19s25;s11s12s13s25;s9;d9;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;8,1.4641,0;-.5,-6.0622,0;8,6.4641,0;9,5.4641,0;7,5.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;8,2.4641,0;-1,-5.1962,0;-2,-3.4641,0;4,3.4641,0;-1.5,-4.3301,0;5,3.4641,0;8,4.4641,0;6,3.4641,0;8,3.4641,0;8,5.4641,0;8.866,.9641,0;7.134,.9641,0;7,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;7.5,6.4641,0;8.5,6.4641,0;8,6.9641,0;9,5.9641,0;9,4.9641,0;9.5,5.4641,0;7,4.9641,0;7,5.9641,0;6.5,5.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;7.5,2.4641,0;8.5,2.4641,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5,3.9641,0;5,2.9641,0;7.5,4.4641,0;8.5,4.4641,0;6,3.9641,0;6,2.9641,0;8.5,3.4641,0;

Duplicates ChEBI192175_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192175_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192175_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192175_s0.sdf

Formula	C₂₇H₄₇NO₃
MW	433.67
InChIKey	IQXMDFJCEXZSCE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	78
Rotat_Bonds	21
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.37
logP	6.6982
PSA	46.53
MR	135.238
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.72508
PM7_Total_Energy_ev	-5020.88479
PM7_Electronic_Energy_ev	-50957.0114
PM7_Dipole_Debye	16.45869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.797
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	473.85
PM7_COSMO_Volue_cubic_ang	657.8
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	7.797
PM7_Energy_Gap_ev	7.089
PM7_Global_Hardness_ev	3.5445
PM7_Global_Softness_ev	0.2821272393849626
PM7_Chemical_Potential_ev	-4.2525
PM7_Electronigativity_ev	4.2525
PM7_Back_Donation_Energy_ev	-0.886125
PM7_Electrophilicity_ev	2.550960114261532
OPENEYE_Name	(3~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoxy]-4-(trimethylammonio)butanoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCOC(CC(=O)[O-])C[N+](C)(C)C
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCO[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C27H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31-26(24-27(29)30)25-28(2,3)4/h9-10,12-13,15-16,18-19,26H,5-8,11,14,17,20-25H2,1-4H3
InChI_3D	1S/C27H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31-26(24-27(29)30)25-28(2,3)4/h9-10,12-13,15-16,18-19,26H,5-8,11,14,17,20-25H2,1-4H3/p+1/b10-9-,13-12-,16-15-,19-18-/t26-/m1/s1
AuxInfo	1/0/N:10,11,12,13,20,23,21,17,7,5,15,3,1,14,2,4,16,6,8,18,22,24,26,19,25,27,9,28,29,30,31/E:(2,3,4)(29,30)/CRV:28+1,29-1/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s17;s18;s20s21;s22;;s24;s19s25;s11s12s13s25;s9;d9;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;8,1.4641,0;-.5,-6.0622,0;8,6.4641,0;9,5.4641,0;7,5.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;8,2.4641,0;-1,-5.1962,0;-2,-3.4641,0;4,3.4641,0;-1.5,-4.3301,0;5,3.4641,0;8,4.4641,0;6,3.4641,0;8,3.4641,0;8,5.4641,0;8.866,.9641,0;7.134,.9641,0;7,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;7.5,6.4641,0;8.5,6.4641,0;8,6.9641,0;9,5.9641,0;9,4.9641,0;9.5,5.4641,0;7,4.9641,0;7,5.9641,0;6.5,5.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;7.5,2.4641,0;8.5,2.4641,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5,3.9641,0;5,2.9641,0;7.5,4.4641,0;8.5,4.4641,0;6,3.9641,0;6,2.9641,0;8.5,3.4641,0;
Duplicates	ChEBI192175_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192175_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192175_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192175_s0.sdf