CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194276_p7 (107545)

Formula C₁₆H₂₂N₃O

MW 272.37

InChIKey IBVGSFOCMFNIEX-FMWVSWOONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.0102

PSA 43.36

MR 83.2187

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.05041

PM7_Total_Energy_ev -3108.78391

PM7_Electronic_Energy_ev -23363.66744

PM7_Dipole_Debye 14.2342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.901

PM7_LUMO_Energy_ev -3.602

PM7_COSMO_Area_square_ang 313.14

PM7_COSMO_Volue_cubic_ang 351.83

PM7_Electron_Affinity_ev 3.602

PM7_Ionization_Energy_ev 11.901

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -7.7515

PM7_Electronigativity_ev 7.7515

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 7.240119562597903

OPENEYE_Name 2-benzyl-5-[(1~{R},3~{S})-1-isopropylpyrrolidin-1-ium-3-yl]-1,3,4-oxadiazole

SMILES c1ccc(cc1)Cc2nnc(o2)C3CC[NH+](C3)C(C)C

Canonical_SMILES CC([N@@H+]1CC[C@@H](C1)c1nnc(o1)Cc1ccccc1)C

InChI 1/C16H21N3O/c1-12(2)19-9-8-14(11-19)16-18-17-15(20-16)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/p+1/fC16H22N3O/h19H/q+1

InChI_3D 1S/C16H21N3O/c1-12(2)19-9-8-14(11-19)16-18-17-15(20-16)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,9,10,15,11,16,6,12,8,7,18,17,19,20/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s7s9s11;;;s6s8;s13s14;d7;d8s17;s10s11s16;s7s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s19;/rC:-5.4344,1.2377,0;-4.6935,1.9093,0;-5.2289,.259,0;-3.7374,1.5991,0;-4.2728,-.0512,0;-3.5222,.6173,0;;-1.6198,0,0;1.2583,1.4536,0;2.0036,2.1203,0;2.6615,.6401,0;1.6651,.5384,0;3.9859,4.1366,0;4.4948,2.8171,0;-2.571,.3086,0;3.5806,3.2224,0;-.3118,-.9518,0;-1.3133,-.9518,0;2.8713,1.6226,0;-.8125,.5908,0;-5.91,1.392,0;-4.7983,2.3982,0;-5.6009,-.0752,0;-3.3669,1.9349,0;-4.1701,-.5405,0;.8249,1.2042,0;.9654,1.8588,0;1.6324,2.4553,0;2.2971,2.525,0;3.1587,.587,0;2.6603,.1401,0;1.768,.0491,0;3.5288,4.3392,0;4.443,3.9339,0;4.1886,4.5937,0;4.6974,3.2742,0;4.9519,2.6144,0;4.2921,2.36,0;-2.4167,.7842,0;-2.7253,-.167,0;3.1235,3.425,0;3.3469,1.4682,0;

Duplicates ChEBI194276_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194276_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194276_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194276_p7.sdf

Formula	C₁₆H₂₂N₃O
MW	272.37
InChIKey	IBVGSFOCMFNIEX-FMWVSWOONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.0102
PSA	43.36
MR	83.2187
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.05041
PM7_Total_Energy_ev	-3108.78391
PM7_Electronic_Energy_ev	-23363.66744
PM7_Dipole_Debye	14.2342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.901
PM7_LUMO_Energy_ev	-3.602
PM7_COSMO_Area_square_ang	313.14
PM7_COSMO_Volue_cubic_ang	351.83
PM7_Electron_Affinity_ev	3.602
PM7_Ionization_Energy_ev	11.901
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-7.7515
PM7_Electronigativity_ev	7.7515
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	7.240119562597903
OPENEYE_Name	2-benzyl-5-[(1~{R},3~{S})-1-isopropylpyrrolidin-1-ium-3-yl]-1,3,4-oxadiazole
SMILES	c1ccc(cc1)Cc2nnc(o2)C3CC[NH+](C3)C(C)C
Canonical_SMILES	CC([N@@H+]1CC[C@@H](C1)c1nnc(o1)Cc1ccccc1)C
InChI	1/C16H21N3O/c1-12(2)19-9-8-14(11-19)16-18-17-15(20-16)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/p+1/fC16H22N3O/h19H/q+1
InChI_3D	1S/C16H21N3O/c1-12(2)19-9-8-14(11-19)16-18-17-15(20-16)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,9,10,15,11,16,6,12,8,7,18,17,19,20/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s7s9s11;;;s6s8;s13s14;d7;d8s17;s10s11s16;s7s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s19;/rC:-5.4344,1.2377,0;-4.6935,1.9093,0;-5.2289,.259,0;-3.7374,1.5991,0;-4.2728,-.0512,0;-3.5222,.6173,0;;-1.6198,0,0;1.2583,1.4536,0;2.0036,2.1203,0;2.6615,.6401,0;1.6651,.5384,0;3.9859,4.1366,0;4.4948,2.8171,0;-2.571,.3086,0;3.5806,3.2224,0;-.3118,-.9518,0;-1.3133,-.9518,0;2.8713,1.6226,0;-.8125,.5908,0;-5.91,1.392,0;-4.7983,2.3982,0;-5.6009,-.0752,0;-3.3669,1.9349,0;-4.1701,-.5405,0;.8249,1.2042,0;.9654,1.8588,0;1.6324,2.4553,0;2.2971,2.525,0;3.1587,.587,0;2.6603,.1401,0;1.768,.0491,0;3.5288,4.3392,0;4.443,3.9339,0;4.1886,4.5937,0;4.6974,3.2742,0;4.9519,2.6144,0;4.2921,2.36,0;-2.4167,.7842,0;-2.7253,-.167,0;3.1235,3.425,0;3.3469,1.4682,0;
Duplicates	ChEBI194276_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194276_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194276_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194276_p7.sdf