CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185327_p0 (99961)

Formula C₁₉H₄₁N₃O

MW 327.55

InChIKey PPWRHGUJPRPAQC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 3.469

PSA 26.79

MR 102.335

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.6782

PM7_Total_Energy_ev -3742.39449

PM7_Electronic_Energy_ev -30984.4963

PM7_Dipole_Debye 3.03719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev 1.534

PM7_COSMO_Area_square_ang 448.67

PM7_COSMO_Volue_cubic_ang 482.48

PM7_Electron_Affinity_ev -1.534

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 10.193

PM7_Global_Hardness_ev 5.0965

PM7_Global_Softness_ev 0.19621308741293045

PM7_Chemical_Potential_ev -3.5625

PM7_Electronigativity_ev 3.5625

PM7_Back_Donation_Energy_ev -1.274125

PM7_Electrophilicity_ev 1.2451100019621308

OPENEYE_Name ~{N},~{N}-bis[4-(dimethylamino)butyl]heptanamide

SMILES C(=O)(CCCCCC)N(CCCCN(C)C)CCCCN(C)C

Canonical_SMILES CCCCCCC(=O)N(CCCCN(C)C)CCCCN(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

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

AuxInfo 1/0/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)/rA:64nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-3,-5.1962,0;-6,1.7321,0;-6,0,0;1.5,6.0622,0;3,5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-2.5,.866,0;.5,2.5981,0;-3.5,.866,0;1,3.4641,0;-1.5,.866,0;0,1.7321,0;-4.5,.866,0;1.5,4.3301,0;-.5,.866,0;-5.5,.866,0;2,5.1962,0;1,0,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-5.567,1.9821,0;-6.433,1.4821,0;-6.25,2.1651,0;-6.433,.25,0;-5.567,-.25,0;-6.25,-.433,0;1.933,6.3122,0;1.25,6.4952,0;1.067,5.8122,0;3,5.6962,0;3,4.6962,0;3.5,5.1962,0;-.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;-2.5,.366,0;-2.5,1.366,0;.933,2.3481,0;.067,2.8481,0;-3.5,1.366,0;-3.5,.366,0;.567,3.7141,0;1.433,3.2141,0;-1.5,.366,0;-1.5,1.366,0;.433,1.4821,0;-.433,1.9821,0;-4.5,1.366,0;-4.5,.366,0;1.067,4.5801,0;1.933,4.0801,0;

Duplicates ChEBI185327_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185327_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185327_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185327_p0.sdf

Formula	C₁₉H₄₁N₃O
MW	327.55
InChIKey	PPWRHGUJPRPAQC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	3.469
PSA	26.79
MR	102.335
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.6782
PM7_Total_Energy_ev	-3742.39449
PM7_Electronic_Energy_ev	-30984.4963
PM7_Dipole_Debye	3.03719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	1.534
PM7_COSMO_Area_square_ang	448.67
PM7_COSMO_Volue_cubic_ang	482.48
PM7_Electron_Affinity_ev	-1.534
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	10.193
PM7_Global_Hardness_ev	5.0965
PM7_Global_Softness_ev	0.19621308741293045
PM7_Chemical_Potential_ev	-3.5625
PM7_Electronigativity_ev	3.5625
PM7_Back_Donation_Energy_ev	-1.274125
PM7_Electrophilicity_ev	1.2451100019621308
OPENEYE_Name	~{N},~{N}-bis[4-(dimethylamino)butyl]heptanamide
SMILES	C(=O)(CCCCCC)N(CCCCN(C)C)CCCCN(C)C
Canonical_SMILES	CCCCCCC(=O)N(CCCCN(C)C)CCCCN(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
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
AuxInfo	1/0/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)/rA:64nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-3,-5.1962,0;-6,1.7321,0;-6,0,0;1.5,6.0622,0;3,5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-2.5,.866,0;.5,2.5981,0;-3.5,.866,0;1,3.4641,0;-1.5,.866,0;0,1.7321,0;-4.5,.866,0;1.5,4.3301,0;-.5,.866,0;-5.5,.866,0;2,5.1962,0;1,0,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-5.567,1.9821,0;-6.433,1.4821,0;-6.25,2.1651,0;-6.433,.25,0;-5.567,-.25,0;-6.25,-.433,0;1.933,6.3122,0;1.25,6.4952,0;1.067,5.8122,0;3,5.6962,0;3,4.6962,0;3.5,5.1962,0;-.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;-2.5,.366,0;-2.5,1.366,0;.933,2.3481,0;.067,2.8481,0;-3.5,1.366,0;-3.5,.366,0;.567,3.7141,0;1.433,3.2141,0;-1.5,.366,0;-1.5,1.366,0;.433,1.4821,0;-.433,1.9821,0;-4.5,1.366,0;-4.5,.366,0;1.067,4.5801,0;1.933,4.0801,0;
Duplicates	ChEBI185327_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185327_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185327_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185327_p0.sdf