CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197291_m1_p0 (2540155)

Formula C₂₁H₃₃N₃O

MW 343.51

InChIKey GZVDOYURHQPUEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 8

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 1

XLogP3 0

XLogP 5.68

logP 5.3494

PSA 64.94

MR 104.46

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.82236

PM7_Total_Energy_ev -3878.16648

PM7_Electronic_Energy_ev -33752.88535

PM7_Dipole_Debye 1.37531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev -0.312

PM7_COSMO_Area_square_ang 388.94

PM7_COSMO_Volue_cubic_ang 488.11

PM7_Electron_Affinity_ev 0.312

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 8.935

PM7_Global_Hardness_ev 4.4675

PM7_Global_Softness_ev 0.2238388360380526

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.116875

PM7_Electrophilicity_ev 2.556644683827644

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

SMILES c1cc(ccc1CCc2nc(on2)CCCN)CCCCCCCC

Canonical_SMILES CCCCCCCCc1ccc(cc1)CCc1noc(n1)CCCN

InChI 1/C21H33N3O/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)15-16-20-23-21(25-24-20)10-8-17-22/h11-14H,2-10,15-17,22H2,1H3

InChI_3D 1S/C21H33N3O/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)15-16-20-23-21(25-24-20)10-8-17-22/h11-14H,2-10,15-17,22H2,1H3

AuxInfo 1/0/N:9,14,17,19,20,18,15,16,11,13,3,4,1,2,10,12,21,6,5,7,8,24,22,23,25/E:(11,12)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s6;s7s10;s8;s9;s11;s13;s14;s15;s17;s18s19;s16;s7d8;d7;s21;s8s23;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;/rC:1.3499,-3.3411,0;2.7548,-2.323,0;1.9398,-4.155,0;3.3447,-3.1369,0;1.7604,-2.4292,0;2.9401,-4.057,0;;-1.308,.9518,0;7.6346,-10.5349,0;1.1736,-1.6195,0;3.527,-4.8668,0;.5868,-.8097,0;-2.2592,1.2604,0;7.0478,-9.7251,0;4.1138,-5.6765,0;-3.2104,1.5691,0;6.461,-8.9154,0;4.7006,-6.4862,0;5.8742,-8.1057,0;5.2874,-7.296,0;-4.1616,1.8777,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;-.5007,1.5426,0;.8525,-3.392,0;2.9581,-1.8661,0;1.7345,-4.6109,0;3.8418,-3.0838,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;.7688,-1.9129,0;1.5785,-1.326,0;3.1221,-5.1602,0;3.9318,-4.5734,0;.9917,-.5163,0;.1819,-1.1031,0;-2.4135,.7848,0;-2.1049,1.736,0;7.4527,-9.4317,0;6.6429,-10.0185,0;3.7089,-5.9699,0;4.5186,-5.3831,0;-3.3647,1.0935,0;-3.0561,2.0446,0;6.8659,-8.622,0;6.0561,-9.2088,0;4.2957,-6.7796,0;5.1054,-6.1928,0;6.2791,-7.8123,0;5.4693,-8.3991,0;4.8825,-7.5894,0;5.6922,-7.0025,0;-4.0072,2.3533,0;-4.3159,1.4021,0;-5.2169,2.6753,0;-5.4842,1.8516,0;

Duplicates CHEMBL5197291_m1_p0;CHEMBL5222377_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197291_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197291_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197291_m1_p0.sdf

Formula	C₂₁H₃₃N₃O
MW	343.51
InChIKey	GZVDOYURHQPUEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	8
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	1
XLogP3	0
XLogP	5.68
logP	5.3494
PSA	64.94
MR	104.46
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.82236
PM7_Total_Energy_ev	-3878.16648
PM7_Electronic_Energy_ev	-33752.88535
PM7_Dipole_Debye	1.37531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	-0.312
PM7_COSMO_Area_square_ang	388.94
PM7_COSMO_Volue_cubic_ang	488.11
PM7_Electron_Affinity_ev	0.312
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	8.935
PM7_Global_Hardness_ev	4.4675
PM7_Global_Softness_ev	0.2238388360380526
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.116875
PM7_Electrophilicity_ev	2.556644683827644
OPENEYE_Name	3-[3-[2-(4-octylphenyl)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILES	c1cc(ccc1CCc2nc(on2)CCCN)CCCCCCCC
Canonical_SMILES	CCCCCCCCc1ccc(cc1)CCc1noc(n1)CCCN
InChI	1/C21H33N3O/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)15-16-20-23-21(25-24-20)10-8-17-22/h11-14H,2-10,15-17,22H2,1H3
InChI_3D	1S/C21H33N3O/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)15-16-20-23-21(25-24-20)10-8-17-22/h11-14H,2-10,15-17,22H2,1H3
AuxInfo	1/0/N:9,14,17,19,20,18,15,16,11,13,3,4,1,2,10,12,21,6,5,7,8,24,22,23,25/E:(11,12)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s6;s7s10;s8;s9;s11;s13;s14;s15;s17;s18s19;s16;s7d8;d7;s21;s8s23;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;/rC:1.3499,-3.3411,0;2.7548,-2.323,0;1.9398,-4.155,0;3.3447,-3.1369,0;1.7604,-2.4292,0;2.9401,-4.057,0;;-1.308,.9518,0;7.6346,-10.5349,0;1.1736,-1.6195,0;3.527,-4.8668,0;.5868,-.8097,0;-2.2592,1.2604,0;7.0478,-9.7251,0;4.1138,-5.6765,0;-3.2104,1.5691,0;6.461,-8.9154,0;4.7006,-6.4862,0;5.8742,-8.1057,0;5.2874,-7.296,0;-4.1616,1.8777,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;-.5007,1.5426,0;.8525,-3.392,0;2.9581,-1.8661,0;1.7345,-4.6109,0;3.8418,-3.0838,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;.7688,-1.9129,0;1.5785,-1.326,0;3.1221,-5.1602,0;3.9318,-4.5734,0;.9917,-.5163,0;.1819,-1.1031,0;-2.4135,.7848,0;-2.1049,1.736,0;7.4527,-9.4317,0;6.6429,-10.0185,0;3.7089,-5.9699,0;4.5186,-5.3831,0;-3.3647,1.0935,0;-3.0561,2.0446,0;6.8659,-8.622,0;6.0561,-9.2088,0;4.2957,-6.7796,0;5.1054,-6.1928,0;6.2791,-7.8123,0;5.4693,-8.3991,0;4.8825,-7.5894,0;5.6922,-7.0025,0;-4.0072,2.3533,0;-4.3159,1.4021,0;-5.2169,2.6753,0;-5.4842,1.8516,0;
Duplicates	CHEMBL5197291_m1_p0;CHEMBL5222377_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197291_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197291_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197291_m1_p0.sdf