CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190572_s0 (104514)

Formula C₁₈H₃₄NO₄

MW 328.47

InChIKey KTWZODJOQFVYRN-QTTPBBTMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.3859

PSA 63.6

MR 93.5972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.36351

PM7_Total_Energy_ev -4032.17408

PM7_Electronic_Energy_ev -33474.62123

PM7_Dipole_Debye 7.79734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.411

PM7_LUMO_Energy_ev -4.037

PM7_COSMO_Area_square_ang 377.18

PM7_COSMO_Volue_cubic_ang 465.44

PM7_Electron_Affinity_ev 4.037

PM7_Ionization_Energy_ev 12.411

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -8.224

PM7_Electronigativity_ev 8.224

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 8.076686887986625

OPENEYE_Name [(2~{R})-3-carboxy-2-[(~{E})-undec-4-enoyl]oxy-propyl]-trimethyl-ammonium

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

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

InChI 1/C18H33NO4/c1-5-6-7-8-9-10-11-12-13-18(22)23-16(14-17(20)21)15-19(2,3)4/h10-11,16H,5-9,12-15H2,1-4H3/p+1/fC18H34NO4/h20H/q+1

InChI_3D 1S/C18H33NO4/c1-5-6-7-8-9-10-11-12-13-18(22)23-16(14-17(20)21)15-19(2,3)4/h10-11,16H,5-9,12-15H2,1-4H3/p+1/b11-10+/t16-/m1/s1

AuxInfo 1/1/N:5,6,7,8,13,15,16,14,10,2,1,9,12,11,17,18,3,4,19,20,22,21,23/E:(2,3,4)(20,21)/F:5,6,7,8,13,15,16,14,10,2,1,9,12,11,17,18,3,4,19,22,20,21,23/E:(2,3,4)/CRV:19+1,21-1/rA:57cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4s9;s5;s10;s13;s14s15;;s11s17;s6s7s8s17;d3;d4;s3;s4s18;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;s22;/rC:;-.5,-.866,0;-1.2679,4.4641,0;-1.5,2.5981,0;-6.5,-.866,0;-5.5981,1.9641,0;-5.2321,3.3301,0;-4.2321,1.5981,0;-.5,.866,0;-1.5,-.866,0;-2.134,3.9641,0;-1,1.7321,0;-5.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-3.866,2.9641,0;-3,3.4641,0;-4.7321,2.4641,0;-.4019,3.9641,0;-1,3.4641,0;-1.2679,5.4641,0;-2.5,2.5981,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-5.8481,2.3971,0;-5.3481,1.5311,0;-6.0311,1.7141,0;-5.6651,3.0801,0;-4.799,3.5801,0;-5.4821,3.7631,0;-4.6651,1.3481,0;-3.9821,1.1651,0;-3.799,1.8481,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.884,3.5311,0;-2.384,4.3971,0;-.567,1.9821,0;-1.433,1.4821,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-3.616,2.5311,0;-4.116,3.3971,0;-3.25,3.8971,0;-.8349,5.7141,0;

Duplicates ChEBI190572_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190572_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190572_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190572_s0.sdf

Formula	C₁₈H₃₄NO₄
MW	328.47
InChIKey	KTWZODJOQFVYRN-QTTPBBTMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.3859
PSA	63.6
MR	93.5972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.36351
PM7_Total_Energy_ev	-4032.17408
PM7_Electronic_Energy_ev	-33474.62123
PM7_Dipole_Debye	7.79734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.411
PM7_LUMO_Energy_ev	-4.037
PM7_COSMO_Area_square_ang	377.18
PM7_COSMO_Volue_cubic_ang	465.44
PM7_Electron_Affinity_ev	4.037
PM7_Ionization_Energy_ev	12.411
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-8.224
PM7_Electronigativity_ev	8.224
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	8.076686887986625
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(~{E})-undec-4-enoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCCCCCC)CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	CCCCCC/C=C/CCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C18H33NO4/c1-5-6-7-8-9-10-11-12-13-18(22)23-16(14-17(20)21)15-19(2,3)4/h10-11,16H,5-9,12-15H2,1-4H3/p+1/fC18H34NO4/h20H/q+1
InChI_3D	1S/C18H33NO4/c1-5-6-7-8-9-10-11-12-13-18(22)23-16(14-17(20)21)15-19(2,3)4/h10-11,16H,5-9,12-15H2,1-4H3/p+1/b11-10+/t16-/m1/s1
AuxInfo	1/1/N:5,6,7,8,13,15,16,14,10,2,1,9,12,11,17,18,3,4,19,20,22,21,23/E:(2,3,4)(20,21)/F:5,6,7,8,13,15,16,14,10,2,1,9,12,11,17,18,3,4,19,22,20,21,23/E:(2,3,4)/CRV:19+1,21-1/rA:57cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4s9;s5;s10;s13;s14s15;;s11s17;s6s7s8s17;d3;d4;s3;s4s18;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;s22;/rC:;-.5,-.866,0;-1.2679,4.4641,0;-1.5,2.5981,0;-6.5,-.866,0;-5.5981,1.9641,0;-5.2321,3.3301,0;-4.2321,1.5981,0;-.5,.866,0;-1.5,-.866,0;-2.134,3.9641,0;-1,1.7321,0;-5.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-3.866,2.9641,0;-3,3.4641,0;-4.7321,2.4641,0;-.4019,3.9641,0;-1,3.4641,0;-1.2679,5.4641,0;-2.5,2.5981,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-5.8481,2.3971,0;-5.3481,1.5311,0;-6.0311,1.7141,0;-5.6651,3.0801,0;-4.799,3.5801,0;-5.4821,3.7631,0;-4.6651,1.3481,0;-3.9821,1.1651,0;-3.799,1.8481,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.884,3.5311,0;-2.384,4.3971,0;-.567,1.9821,0;-1.433,1.4821,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-3.616,2.5311,0;-4.116,3.3971,0;-3.25,3.8971,0;-.8349,5.7141,0;
Duplicates	ChEBI190572_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190572_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190572_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190572_s0.sdf