CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194276_p0 (107544)

Formula C₁₆H₂₁N₃O

MW 271.36

InChIKey IBVGSFOCMFNIEX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 2.796

PSA 42.16

MR 82.256

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.54077

PM7_Total_Energy_ev -3101.30103

PM7_Electronic_Energy_ev -22925.77828

PM7_Dipole_Debye 5.34788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -0.168

PM7_COSMO_Area_square_ang 313.94

PM7_COSMO_Volue_cubic_ang 351.71

PM7_Electron_Affinity_ev 0.168

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 8.701

PM7_Global_Hardness_ev 4.3505

PM7_Global_Softness_ev 0.22985863693828296

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -1.087625

PM7_Electrophilicity_ev 2.3464937650844733

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

SMILES c1ccc(cc1)Cc2nnc(o2)C3CCN(C3)C(C)C

Canonical_SMILES CC(N1CC[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

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/t14-/m0/s1

AuxInfo 1/0/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)/rA:41cCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5323,1.0394,0;3.2738,.3685,0;1.8712,-.4417,0;1.6651,.5384,0;2.8827,-2.5624,0;4.613,-1.5594,0;-2.571,.3086,0;3.7479,-2.0609,0;-.3118,-.9518,0;-1.3133,-.9518,0;2.8702,-.5469,0;-.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;2.2387,1.4441,0;2.9044,1.3734,0;3.5679,.7729,0;3.7072,.1192,0;1.8708,-.9417,0;1.3738,-.4932,0;1.462,.9953,0;3.1335,-2.995,0;2.632,-2.1298,0;2.4501,-2.8132,0;4.3623,-1.1268,0;4.8638,-1.992,0;5.0456,-1.3087,0;-2.4167,.7842,0;-2.7253,-.167,0;3.9986,-2.4935,0;

Duplicates ChEBI194276_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194276_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194276_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194276_p0.sdf

Formula	C₁₆H₂₁N₃O
MW	271.36
InChIKey	IBVGSFOCMFNIEX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	2.796
PSA	42.16
MR	82.256
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.54077
PM7_Total_Energy_ev	-3101.30103
PM7_Electronic_Energy_ev	-22925.77828
PM7_Dipole_Debye	5.34788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-0.168
PM7_COSMO_Area_square_ang	313.94
PM7_COSMO_Volue_cubic_ang	351.71
PM7_Electron_Affinity_ev	0.168
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	8.701
PM7_Global_Hardness_ev	4.3505
PM7_Global_Softness_ev	0.22985863693828296
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-1.087625
PM7_Electrophilicity_ev	2.3464937650844733
OPENEYE_Name	2-benzyl-5-[(1~{R},3~{S})-1-isopropylpyrrolidin-3-yl]-1,3,4-oxadiazole
SMILES	c1ccc(cc1)Cc2nnc(o2)C3CCN(C3)C(C)C
Canonical_SMILES	CC(N1CC[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
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/t14-/m0/s1
AuxInfo	1/0/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)/rA:41cCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5323,1.0394,0;3.2738,.3685,0;1.8712,-.4417,0;1.6651,.5384,0;2.8827,-2.5624,0;4.613,-1.5594,0;-2.571,.3086,0;3.7479,-2.0609,0;-.3118,-.9518,0;-1.3133,-.9518,0;2.8702,-.5469,0;-.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;2.2387,1.4441,0;2.9044,1.3734,0;3.5679,.7729,0;3.7072,.1192,0;1.8708,-.9417,0;1.3738,-.4932,0;1.462,.9953,0;3.1335,-2.995,0;2.632,-2.1298,0;2.4501,-2.8132,0;4.3623,-1.1268,0;4.8638,-1.992,0;5.0456,-1.3087,0;-2.4167,.7842,0;-2.7253,-.167,0;3.9986,-2.4935,0;
Duplicates	ChEBI194276_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194276_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194276_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194276_p0.sdf