CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185327_p7 (99962)

Formula C₁₉H₄₃N₃O

MW 329.57

InChIKey PPWRHGUJPRPAQC-NKNBPFFPNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 66

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 0.6348

PSA 29.19

MR 104.85

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 219.93482

PM7_Total_Energy_ev -3755.32488

PM7_Electronic_Energy_ev -33116.47442

PM7_Dipole_Debye 17.53367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.318

PM7_LUMO_Energy_ev -5.773

PM7_COSMO_Area_square_ang 435.15

PM7_COSMO_Volue_cubic_ang 492.78

PM7_Electron_Affinity_ev 5.773

PM7_Ionization_Energy_ev 14.318

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -10.0455

PM7_Electronigativity_ev 10.0455

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 11.809487448800468

OPENEYE_Name 4-[4-(dimethylammonio)butyl-heptanoyl-amino]butyl-dimethyl-ammonium

SMILES C(=O)(CCCCCC)N(CCCC[NH+](C)C)CCCC[NH+](C)C

Canonical_SMILES CCCCCCC(=O)N(CCCC[NH+](C)C)CCCC[NH+](C)C

InChI 1/C19H41N3O/c1-6-7-8-9-14-19(23)22(17-12-10-15-20(2)3)18-13-11-16-21(4)5/h6-18H2,1-5H3/p+2/fC19H43N3O/h20-21H/q+2

InChI_3D 1S/C19H41N3O/c1-6-7-8-9-14-19(23)22(17-12-10-15-20(2)3)18-13-11-16-21(4)5/h6-18H2,1-5H3/p+2

AuxInfo 1/1/N:2,3,4,5,6,8,10,11,9,14,15,12,13,7,18,19,16,17,1,21,22,20,23/E:(2,3,4,5)(10,11)(12,13)(15,16)(17,18)(20,21)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8;s9s10;;;s12;s13;s12;s13;s14;s15;s1s16s17;s3s4s18;s5s6s19;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;/rC:;-3,-5.1962,0;2.5981,.2321,0;3.9641,.5981,0;-5.5,1.866,0;-6.5,.866,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;.5,2.5981,0;-2.5,.866,0;1.366,2.0981,0;-3.5,.866,0;0,1.7321,0;-1.5,.866,0;2.2321,1.5981,0;-4.5,.866,0;-.5,.866,0;3.0981,1.0981,0;-5.5,.866,0;1,0,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;2.1651,.4821,0;3.0311,-.0179,0;2.3481,-.201,0;3.7141,.1651,0;4.2141,1.0311,0;4.3971,.3481,0;-5,1.866,0;-6,1.866,0;-5.5,2.366,0;-6.5,.366,0;-6.5,1.366,0;-7,.866,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.067,2.8481,0;.75,3.0311,0;-2.5,.366,0;-2.5,1.366,0;1.116,1.6651,0;1.616,2.5311,0;-3.5,1.366,0;-3.5,.366,0;-.433,1.9821,0;.433,1.4821,0;-1.5,.366,0;-1.5,1.366,0;1.9821,1.1651,0;2.4821,2.0311,0;-4.5,1.366,0;-4.5,.366,0;3.3481,1.5311,0;-5.5,.366,0;

Duplicates ChEBI185327_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185327_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185327_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185327_p7.sdf

Formula	C₁₉H₄₃N₃O
MW	329.57
InChIKey	PPWRHGUJPRPAQC-NKNBPFFPNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	66
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	0.6348
PSA	29.19
MR	104.85
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	219.93482
PM7_Total_Energy_ev	-3755.32488
PM7_Electronic_Energy_ev	-33116.47442
PM7_Dipole_Debye	17.53367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.318
PM7_LUMO_Energy_ev	-5.773
PM7_COSMO_Area_square_ang	435.15
PM7_COSMO_Volue_cubic_ang	492.78
PM7_Electron_Affinity_ev	5.773
PM7_Ionization_Energy_ev	14.318
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-10.0455
PM7_Electronigativity_ev	10.0455
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	11.809487448800468
OPENEYE_Name	4-[4-(dimethylammonio)butyl-heptanoyl-amino]butyl-dimethyl-ammonium
SMILES	C(=O)(CCCCCC)N(CCCC[NH+](C)C)CCCC[NH+](C)C
Canonical_SMILES	CCCCCCC(=O)N(CCCC[NH+](C)C)CCCC[NH+](C)C
InChI	1/C19H41N3O/c1-6-7-8-9-14-19(23)22(17-12-10-15-20(2)3)18-13-11-16-21(4)5/h6-18H2,1-5H3/p+2/fC19H43N3O/h20-21H/q+2
InChI_3D	1S/C19H41N3O/c1-6-7-8-9-14-19(23)22(17-12-10-15-20(2)3)18-13-11-16-21(4)5/h6-18H2,1-5H3/p+2
AuxInfo	1/1/N:2,3,4,5,6,8,10,11,9,14,15,12,13,7,18,19,16,17,1,21,22,20,23/E:(2,3,4,5)(10,11)(12,13)(15,16)(17,18)(20,21)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8;s9s10;;;s12;s13;s12;s13;s14;s15;s1s16s17;s3s4s18;s5s6s19;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;/rC:;-3,-5.1962,0;2.5981,.2321,0;3.9641,.5981,0;-5.5,1.866,0;-6.5,.866,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;.5,2.5981,0;-2.5,.866,0;1.366,2.0981,0;-3.5,.866,0;0,1.7321,0;-1.5,.866,0;2.2321,1.5981,0;-4.5,.866,0;-.5,.866,0;3.0981,1.0981,0;-5.5,.866,0;1,0,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;2.1651,.4821,0;3.0311,-.0179,0;2.3481,-.201,0;3.7141,.1651,0;4.2141,1.0311,0;4.3971,.3481,0;-5,1.866,0;-6,1.866,0;-5.5,2.366,0;-6.5,.366,0;-6.5,1.366,0;-7,.866,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.067,2.8481,0;.75,3.0311,0;-2.5,.366,0;-2.5,1.366,0;1.116,1.6651,0;1.616,2.5311,0;-3.5,1.366,0;-3.5,.366,0;-.433,1.9821,0;.433,1.4821,0;-1.5,.366,0;-1.5,1.366,0;1.9821,1.1651,0;2.4821,2.0311,0;-4.5,1.366,0;-4.5,.366,0;3.3481,1.5311,0;-5.5,.366,0;
Duplicates	ChEBI185327_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185327_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185327_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185327_p7.sdf