CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178070_s0 (94238)

Formula C₂₁H₃₉NO₃

MW 353.54

InChIKey MDSXUXANDGCYGY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 17

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 4.5416

PSA 57.53

MR 107.459

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.98187

PM7_Total_Energy_ev -4177.0292

PM7_Electronic_Energy_ev -33371.99117

PM7_Dipole_Debye 22.26248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.836

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 452.41

PM7_COSMO_Volue_cubic_ang 501.16

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 7.836

PM7_Energy_Gap_ev 6.647

PM7_Global_Hardness_ev 3.3235

PM7_Global_Softness_ev 0.3008876184744998

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -0.830875

PM7_Electrophilicity_ev 3.0634355724386944

OPENEYE_Name (3~{S},4~{E},6~{E})-3-hydroxy-3-[(trimethylammonio)methyl]heptadeca-4,6-dienoate

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

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

InChI 1/C21H39NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25,18-20(23)24)19-22(2,3)4/h14-17,25H,5-13,18-19H2,1-4H3

InChI_3D 1S/C21H39NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25,18-20(23)24)19-22(2,3)4/h14-17,25H,5-13,18-19H2,1-4H3/p+1/b15-14+,17-16+/t21-/m1/s1

AuxInfo 1/0/N:6,7,8,9,12,14,16,18,19,17,15,13,10,3,1,2,4,11,20,5,21,22,23,24,25/E:(2,3,4)(23,24)/CRV:22+1,23-1/rA:64cCCCCCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;;;s3;s5;s6;s10;s12;s13;s14;s15;s16;s17s18;;s4s11s20;s7s8s9s20;s5;d5;s21;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.7321,-.7321,0;7.7942,-2.768,0;.5981,-3.2321,0;.2321,-1.866,0;-.7679,-3.5981,0;0,1.7321,0;-2.866,-1.2321,0;6.9282,-2.268,0;.866,1.2321,0;6.0622,-1.768,0;1.7321,.7321,0;5.1962,-1.268,0;2.5981,.232,0;4.3301,-.768,0;3.4641,-.268,0;-1.134,-2.2321,0;-2,-1.7321,0;-.2679,-2.7321,0;-3.7321,.2679,0;-4.5981,-1.2321,0;-2.5,-2.5981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;8.0442,-2.3349,0;7.5442,-3.201,0;8.2272,-3.018,0;.3481,-3.6651,0;.8481,-2.799,0;1.0311,-3.4821,0;-.201,-1.616,0;.6651,-2.116,0;.4821,-1.433,0;-.3349,-3.8481,0;-1.201,-3.3481,0;-1.0179,-4.0311,0;.25,2.1651,0;-.433,1.9821,0;-3.116,-1.6651,0;-2.616,-.799,0;6.6782,-2.701,0;7.1782,-1.8349,0;1.116,1.6651,0;.616,.799,0;5.8122,-2.201,0;6.3122,-1.3349,0;1.9821,1.1651,0;1.4821,.299,0;4.9462,-1.701,0;5.4462,-.8349,0;2.8481,.6651,0;2.3481,-.201,0;4.0801,-1.201,0;4.5801,-.3349,0;3.7141,.1651,0;3.2141,-.701,0;-1.384,-2.6651,0;-.884,-1.799,0;-3,-2.5981,0;

Duplicates ChEBI178070_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178070_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178070_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178070_s0.sdf

Formula	C₂₁H₃₉NO₃
MW	353.54
InChIKey	MDSXUXANDGCYGY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	17
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	4.5416
PSA	57.53
MR	107.459
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.98187
PM7_Total_Energy_ev	-4177.0292
PM7_Electronic_Energy_ev	-33371.99117
PM7_Dipole_Debye	22.26248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.836
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	452.41
PM7_COSMO_Volue_cubic_ang	501.16
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	7.836
PM7_Energy_Gap_ev	6.647
PM7_Global_Hardness_ev	3.3235
PM7_Global_Softness_ev	0.3008876184744998
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-0.830875
PM7_Electrophilicity_ev	3.0634355724386944
OPENEYE_Name	(3~{S},4~{E},6~{E})-3-hydroxy-3-[(trimethylammonio)methyl]heptadeca-4,6-dienoate
SMILES	C(=CCCCCCCCCCC)C=CC(CC(=O)[O-])(C[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCC/C=C/C=C/[C@](C[N+](C)(C)C)(CC(=O)O)O
InChI	1/C21H39NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25,18-20(23)24)19-22(2,3)4/h14-17,25H,5-13,18-19H2,1-4H3
InChI_3D	1S/C21H39NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25,18-20(23)24)19-22(2,3)4/h14-17,25H,5-13,18-19H2,1-4H3/p+1/b15-14+,17-16+/t21-/m1/s1
AuxInfo	1/0/N:6,7,8,9,12,14,16,18,19,17,15,13,10,3,1,2,4,11,20,5,21,22,23,24,25/E:(2,3,4)(23,24)/CRV:22+1,23-1/rA:64cCCCCCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;;;s3;s5;s6;s10;s12;s13;s14;s15;s16;s17s18;;s4s11s20;s7s8s9s20;s5;d5;s21;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.7321,-.7321,0;7.7942,-2.768,0;.5981,-3.2321,0;.2321,-1.866,0;-.7679,-3.5981,0;0,1.7321,0;-2.866,-1.2321,0;6.9282,-2.268,0;.866,1.2321,0;6.0622,-1.768,0;1.7321,.7321,0;5.1962,-1.268,0;2.5981,.232,0;4.3301,-.768,0;3.4641,-.268,0;-1.134,-2.2321,0;-2,-1.7321,0;-.2679,-2.7321,0;-3.7321,.2679,0;-4.5981,-1.2321,0;-2.5,-2.5981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;8.0442,-2.3349,0;7.5442,-3.201,0;8.2272,-3.018,0;.3481,-3.6651,0;.8481,-2.799,0;1.0311,-3.4821,0;-.201,-1.616,0;.6651,-2.116,0;.4821,-1.433,0;-.3349,-3.8481,0;-1.201,-3.3481,0;-1.0179,-4.0311,0;.25,2.1651,0;-.433,1.9821,0;-3.116,-1.6651,0;-2.616,-.799,0;6.6782,-2.701,0;7.1782,-1.8349,0;1.116,1.6651,0;.616,.799,0;5.8122,-2.201,0;6.3122,-1.3349,0;1.9821,1.1651,0;1.4821,.299,0;4.9462,-1.701,0;5.4462,-.8349,0;2.8481,.6651,0;2.3481,-.201,0;4.0801,-1.201,0;4.5801,-.3349,0;3.7141,.1651,0;3.2141,-.701,0;-1.384,-2.6651,0;-.884,-1.799,0;-3,-2.5981,0;
Duplicates	ChEBI178070_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178070_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178070_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178070_s0.sdf