CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197808_m1_p0 (2540704)

Formula C₁₇H₂₅N₃O

MW 287.4

InChIKey GFCBVMFYPCMUIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 4.451

PSA 64.94

MR 86.0224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.35361

PM7_Total_Energy_ev -3278.40242

PM7_Electronic_Energy_ev -23345.65559

PM7_Dipole_Debye 1.83721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 360.44

PM7_COSMO_Volue_cubic_ang 381.98

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 8.747

PM7_Global_Hardness_ev 4.3735

PM7_Global_Softness_ev 0.22864982279638732

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.093375

PM7_Electrophilicity_ev 2.9485723390876872

OPENEYE_Name 3-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

SMILES c1cc(ccc1c2nc(on2)CCCN)CCCCCC

Canonical_SMILES CCCCCCc1ccc(cc1)c1noc(n1)CCCN

InChI 1/C17H25N3O/c1-2-3-4-5-7-14-9-11-15(12-10-14)17-19-16(21-20-17)8-6-13-18/h9-12H,2-8,13,18H2,1H3

InChI_3D 1S/C17H25N3O/c1-2-3-4-5-7-14-9-11-15(12-10-14)17-19-16(21-20-17)8-6-13-18/h9-12H,2-8,13,18H2,1H3

AuxInfo 1/0/N:9,12,15,16,13,14,10,11,3,4,1,2,17,6,5,8,7,20,18,19,21/E:(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;s8;s9;s10;s11;s12;s13s15;s14;s7d8;d7;s17;s8s19;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;/rC:.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;5.2874,-7.296,0;2.3533,-3.2473,0;-2.2592,1.2604,0;4.7006,-6.4862,0;2.9401,-4.057,0;-3.2104,1.5691,0;4.1138,-5.6765,0;3.527,-4.8668,0;-4.1616,1.8777,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;4.8825,-7.5894,0;5.6922,-7.0025,0;5.5808,-7.7008,0;1.9485,-3.5407,0;2.7582,-2.9539,0;-2.4135,.7848,0;-2.1049,1.736,0;5.1054,-6.1928,0;4.2957,-6.7796,0;2.5353,-4.3505,0;3.345,-3.7636,0;-3.3647,1.0935,0;-3.0561,2.0446,0;4.5186,-5.3831,0;3.7089,-5.9699,0;3.1221,-5.1602,0;3.9318,-4.5734,0;-4.0072,2.3533,0;-4.3159,1.4021,0;-5.2169,2.6753,0;-5.4842,1.8516,0;

Duplicates CHEMBL5197808_m1_p0;CHEMBL5222381_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197808_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197808_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197808_m1_p0.sdf

Formula	C₁₇H₂₅N₃O
MW	287.4
InChIKey	GFCBVMFYPCMUIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	4.451
PSA	64.94
MR	86.0224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.35361
PM7_Total_Energy_ev	-3278.40242
PM7_Electronic_Energy_ev	-23345.65559
PM7_Dipole_Debye	1.83721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	360.44
PM7_COSMO_Volue_cubic_ang	381.98
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	8.747
PM7_Global_Hardness_ev	4.3735
PM7_Global_Softness_ev	0.22864982279638732
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.093375
PM7_Electrophilicity_ev	2.9485723390876872
OPENEYE_Name	3-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILES	c1cc(ccc1c2nc(on2)CCCN)CCCCCC
Canonical_SMILES	CCCCCCc1ccc(cc1)c1noc(n1)CCCN
InChI	1/C17H25N3O/c1-2-3-4-5-7-14-9-11-15(12-10-14)17-19-16(21-20-17)8-6-13-18/h9-12H,2-8,13,18H2,1H3
InChI_3D	1S/C17H25N3O/c1-2-3-4-5-7-14-9-11-15(12-10-14)17-19-16(21-20-17)8-6-13-18/h9-12H,2-8,13,18H2,1H3
AuxInfo	1/0/N:9,12,15,16,13,14,10,11,3,4,1,2,17,6,5,8,7,20,18,19,21/E:(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;s8;s9;s10;s11;s12;s13s15;s14;s7d8;d7;s17;s8s19;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;/rC:.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;5.2874,-7.296,0;2.3533,-3.2473,0;-2.2592,1.2604,0;4.7006,-6.4862,0;2.9401,-4.057,0;-3.2104,1.5691,0;4.1138,-5.6765,0;3.527,-4.8668,0;-4.1616,1.8777,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;4.8825,-7.5894,0;5.6922,-7.0025,0;5.5808,-7.7008,0;1.9485,-3.5407,0;2.7582,-2.9539,0;-2.4135,.7848,0;-2.1049,1.736,0;5.1054,-6.1928,0;4.2957,-6.7796,0;2.5353,-4.3505,0;3.345,-3.7636,0;-3.3647,1.0935,0;-3.0561,2.0446,0;4.5186,-5.3831,0;3.7089,-5.9699,0;3.1221,-5.1602,0;3.9318,-4.5734,0;-4.0072,2.3533,0;-4.3159,1.4021,0;-5.2169,2.6753,0;-5.4842,1.8516,0;
Duplicates	CHEMBL5197808_m1_p0;CHEMBL5222381_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197808_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197808_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197808_m1_p0.sdf