CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103123_p7 (3223)

Formula C₁₇H₂₉NO₂

MW 279.42

InChIKey UBPYURVBGYKXRD-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 3.0536

PSA 53.91

MR 88.2422

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.17164

PM7_Total_Energy_ev -3255.64905

PM7_Electronic_Energy_ev -25478.50663

PM7_Dipole_Debye 13.73628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 326.76

PM7_COSMO_Volue_cubic_ang 409.06

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 2.537570642201835

OPENEYE_Name 2-[[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]ammonio]acetate

SMILES C(=C(C)C)CCC(=CCCC(=CC[NH2+]CC(=O)[O-])C)C

Canonical_SMILES OC(=O)C[NH2+]C/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C17H29NO2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-18-13-17(19)20/h7,9,11,18H,5-6,8,10,12-13H2,1-4H3,(H,19,20)/f/h18H

InChI_3D 1S/C17H29NO2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-18-13-17(19)20/h7,9,11,18H,5-6,8,10,12-13H2,1-4H3,(H,19,20)/p+1/b15-9+,16-11+

AuxInfo 1/1/N:8,9,10,11,12,13,1,15,2,16,3,14,17,4,5,6,7,18,19,20/E:(1,2)(19,20)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;s1;s2;s3;s5s12;s6s13;s7;s14s17;d7;s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;.5,6.0622,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-5,5.1962,0;-.5,.866,0;-3,3.4641,0;-2.5,6.0622,0;-1,1.7321,0;-3.5,4.3301,0;-.5,6.0622,0;-1.5,6.0622,0;1,6.9282,0;1,5.1962,0;.5,0,0;-2.75,2.1651,0;-3.75,6.4952,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-.067,1.116,0;-.933,.616,0;-2.567,3.7141,0;-3.433,3.2141,0;-2.5,5.5622,0;-2.5,6.5622,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;-.5,6.5622,0;-.5,5.5622,0;-1.5,5.5622,0;-1.5,6.5622,0;

Duplicates CHEMBL103123_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103123_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103123_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103123_p7.sdf

Formula	C₁₇H₂₉NO₂
MW	279.42
InChIKey	UBPYURVBGYKXRD-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	3.0536
PSA	53.91
MR	88.2422
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.17164
PM7_Total_Energy_ev	-3255.64905
PM7_Electronic_Energy_ev	-25478.50663
PM7_Dipole_Debye	13.73628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	326.76
PM7_COSMO_Volue_cubic_ang	409.06
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	2.537570642201835
OPENEYE_Name	2-[[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]ammonio]acetate
SMILES	C(=C(C)C)CCC(=CCCC(=CC[NH2+]CC(=O)[O-])C)C
Canonical_SMILES	OC(=O)C[NH2+]C/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C17H29NO2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-18-13-17(19)20/h7,9,11,18H,5-6,8,10,12-13H2,1-4H3,(H,19,20)/f/h18H
InChI_3D	1S/C17H29NO2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-18-13-17(19)20/h7,9,11,18H,5-6,8,10,12-13H2,1-4H3,(H,19,20)/p+1/b15-9+,16-11+
AuxInfo	1/1/N:8,9,10,11,12,13,1,15,2,16,3,14,17,4,5,6,7,18,19,20/E:(1,2)(19,20)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;s1;s2;s3;s5s12;s6s13;s7;s14s17;d7;s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;.5,6.0622,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-5,5.1962,0;-.5,.866,0;-3,3.4641,0;-2.5,6.0622,0;-1,1.7321,0;-3.5,4.3301,0;-.5,6.0622,0;-1.5,6.0622,0;1,6.9282,0;1,5.1962,0;.5,0,0;-2.75,2.1651,0;-3.75,6.4952,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-.067,1.116,0;-.933,.616,0;-2.567,3.7141,0;-3.433,3.2141,0;-2.5,5.5622,0;-2.5,6.5622,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;-.5,6.5622,0;-.5,5.5622,0;-1.5,5.5622,0;-1.5,6.5622,0;
Duplicates	CHEMBL103123_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103123_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103123_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103123_p7.sdf