CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190621_s0_p7 (104552)

Formula C₂₆H₄₇NO₄

MW 437.66

InChIKey CHHRFVVTUKAADD-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 22

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.02

logP 6.2827

PSA 63.6

MR 131.579

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.50824

PM7_Total_Energy_ev -5194.86696

PM7_Electronic_Energy_ev -53361.94264

PM7_Dipole_Debye 17.96436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.738

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 473.3

PM7_COSMO_Volue_cubic_ang 643.79

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 7.738

PM7_Energy_Gap_ev 6.567

PM7_Global_Hardness_ev 3.2835

PM7_Global_Softness_ev 0.30455306837216384

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -0.820875

PM7_Electrophilicity_ev 3.021557827013857

OPENEYE_Name (3~{R})-3-[(7~{E},9~{E})-nonadeca-7,9-dienoyl]oxy-4-(trimethylammonio)butanoate

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

Canonical_SMILES CCCCCCCCC/C=C/C=C/CCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O

InChI 1/C26H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)31-24(22-25(28)29)23-27(2,3)4/h13-16,24H,5-12,17-23H2,1-4H3

InChI_3D 1S/C26H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)31-24(22-25(28)29)23-27(2,3)4/h13-16,24H,5-12,17-23H2,1-4H3/p+1/b14-13+,16-15+/t24-/m1/s1

AuxInfo 1/0/N:7,8,9,10,15,19,22,24,23,21,17,12,4,2,1,3,11,16,20,18,14,13,25,26,5,6,27,28,30,29,31/E:(2,3,4)(28,29)/CRV:27+1,29-1/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;;;;s3;s4;s5;s6;s7;s11;s12;s14;s15;s16s18;s17;s19;s21;s22s23;;s13s25;s8s9s10s25;d5;d6;s5;s6s26;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-8,2,0;-6.5,.866,0;9,-1.732,0;-8,-3,0;-9,-2,0;-7,-2,0;-1.5,.866,0;1,-1.7321,0;-8,1,0;-5.5,.866,0;8,-1.732,0;-2.5,.866,0;2,-1.7321,0;-4.5,.866,0;7,-1.732,0;-3.5,.866,0;3,-1.7321,0;6,-1.732,0;4,-1.7321,0;5,-1.732,0;-8,-1,0;-8,0,0;-8,-2,0;-7.134,2.5,0;-7,1.732,0;-8.866,2.5,0;-7,0,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-2.1651,0;9,-2.232,0;9,-1.232,0;9.5,-1.732,0;-7.5,-3,0;-8.5,-3,0;-8,-3.5,0;-9,-2.5,0;-9,-1.5,0;-9.5,-2,0;-7,-1.5,0;-7,-2.5,0;-6.5,-2,0;-1.5,1.366,0;-1.5,.366,0;1,-2.2321,0;1,-1.2321,0;-7.5,1,0;-8.5,1,0;-5.5,1.366,0;-5.5,.366,0;8,-1.232,0;8,-2.232,0;-2.5,1.366,0;-2.5,.366,0;2,-2.2321,0;2,-1.2321,0;-4.5,.366,0;-4.5,1.366,0;7,-1.232,0;7,-2.232,0;-3.5,1.366,0;-3.5,.366,0;3,-2.2321,0;3,-1.2321,0;6,-1.232,0;6,-2.232,0;4,-2.2321,0;4,-1.2321,0;5,-1.232,0;5,-2.232,0;-7.5,-1,0;-8.5,-1,0;-8.5,0,0;

Duplicates ChEBI190621_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190621_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190621_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190621_s0_p7.sdf

Formula	C₂₆H₄₇NO₄
MW	437.66
InChIKey	CHHRFVVTUKAADD-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	22
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.02
logP	6.2827
PSA	63.6
MR	131.579
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.50824
PM7_Total_Energy_ev	-5194.86696
PM7_Electronic_Energy_ev	-53361.94264
PM7_Dipole_Debye	17.96436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.738
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	473.3
PM7_COSMO_Volue_cubic_ang	643.79
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	7.738
PM7_Energy_Gap_ev	6.567
PM7_Global_Hardness_ev	3.2835
PM7_Global_Softness_ev	0.30455306837216384
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-0.820875
PM7_Electrophilicity_ev	3.021557827013857
OPENEYE_Name	(3~{R})-3-[(7~{E},9~{E})-nonadeca-7,9-dienoyl]oxy-4-(trimethylammonio)butanoate
SMILES	C(=CCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)C=CCCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=C/C=C/CCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C26H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)31-24(22-25(28)29)23-27(2,3)4/h13-16,24H,5-12,17-23H2,1-4H3
InChI_3D	1S/C26H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)31-24(22-25(28)29)23-27(2,3)4/h13-16,24H,5-12,17-23H2,1-4H3/p+1/b14-13+,16-15+/t24-/m1/s1
AuxInfo	1/0/N:7,8,9,10,15,19,22,24,23,21,17,12,4,2,1,3,11,16,20,18,14,13,25,26,5,6,27,28,30,29,31/E:(2,3,4)(28,29)/CRV:27+1,29-1/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;;;;s3;s4;s5;s6;s7;s11;s12;s14;s15;s16s18;s17;s19;s21;s22s23;;s13s25;s8s9s10s25;d5;d6;s5;s6s26;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-8,2,0;-6.5,.866,0;9,-1.732,0;-8,-3,0;-9,-2,0;-7,-2,0;-1.5,.866,0;1,-1.7321,0;-8,1,0;-5.5,.866,0;8,-1.732,0;-2.5,.866,0;2,-1.7321,0;-4.5,.866,0;7,-1.732,0;-3.5,.866,0;3,-1.7321,0;6,-1.732,0;4,-1.7321,0;5,-1.732,0;-8,-1,0;-8,0,0;-8,-2,0;-7.134,2.5,0;-7,1.732,0;-8.866,2.5,0;-7,0,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-2.1651,0;9,-2.232,0;9,-1.232,0;9.5,-1.732,0;-7.5,-3,0;-8.5,-3,0;-8,-3.5,0;-9,-2.5,0;-9,-1.5,0;-9.5,-2,0;-7,-1.5,0;-7,-2.5,0;-6.5,-2,0;-1.5,1.366,0;-1.5,.366,0;1,-2.2321,0;1,-1.2321,0;-7.5,1,0;-8.5,1,0;-5.5,1.366,0;-5.5,.366,0;8,-1.232,0;8,-2.232,0;-2.5,1.366,0;-2.5,.366,0;2,-2.2321,0;2,-1.2321,0;-4.5,.366,0;-4.5,1.366,0;7,-1.232,0;7,-2.232,0;-3.5,1.366,0;-3.5,.366,0;3,-2.2321,0;3,-1.2321,0;6,-1.232,0;6,-2.232,0;4,-2.2321,0;4,-1.2321,0;5,-1.232,0;5,-2.232,0;-7.5,-1,0;-8.5,-1,0;-8.5,0,0;
Duplicates	ChEBI190621_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190621_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190621_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190621_s0_p7.sdf