CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192924_m1_p0 (2535371)

Formula C₂₀H₃₁N₃O₂

MW 345.48

InChIKey OFUOFXVVNFPBAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 5.4576

PSA 74.17

MR 101.969

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.61646

PM7_Total_Energy_ev -4023.18505

PM7_Electronic_Energy_ev -29931.34025

PM7_Dipole_Debye 3.11669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 433.07

PM7_COSMO_Volue_cubic_ang 456.65

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 2.7733174429601606

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

SMILES c1cc(ccc1c2nc(on2)CCCN)OCCCCCCCCC

Canonical_SMILES CCCCCCCCCOc1ccc(cc1)c1noc(n1)CCCN

InChI 1/C20H31N3O2/c1-2-3-4-5-6-7-8-16-24-18-13-11-17(12-14-18)20-22-19(25-23-20)10-9-15-21/h11-14H,2-10,15-16,21H2,1H3

InChI_3D 1S/C20H31N3O2/c1-2-3-4-5-6-7-8-16-24-18-13-11-17(12-14-18)20-22-19(25-23-20)10-9-15-21/h11-14H,2-10,15-16,21H2,1H3

AuxInfo 1/0/N:9,11,13,14,15,16,17,18,12,10,1,2,3,4,19,20,5,6,8,7,23,21,22,25,24/E:(11,12)(13,14)/rA:56nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s10;s11;s13;s14;s15;s16;s17;s12;s18;s7d8;d7;s19;s8s22;s6s20;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;s23;s23;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;11.3052,-2.3174,0;-2.2592,1.2604,0;10.3105,-2.4207,0;-3.2104,1.5691,0;9.3159,-2.524,0;8.3212,-2.6274,0;7.3266,-2.7307,0;6.3319,-2.834,0;5.3373,-2.9373,0;4.3426,-3.0407,0;-4.1616,1.8777,0;3.348,-3.144,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;-.5007,1.5426,0;2.3533,-3.2473,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;11.2535,-1.82,0;11.3568,-2.8147,0;11.8025,-2.2657,0;-2.4135,.7848,0;-2.1049,1.736,0;10.3622,-2.918,0;10.2589,-1.9234,0;-3.3647,1.0935,0;-3.0561,2.0446,0;9.3675,-3.0213,0;9.2642,-2.0267,0;8.3729,-3.1247,0;8.2696,-2.13,0;7.3782,-3.228,0;7.2749,-2.2334,0;6.3836,-3.3313,0;6.2803,-2.3367,0;5.3889,-3.4347,0;5.2856,-2.44,0;4.3943,-3.538,0;4.291,-2.5433,0;-4.0072,2.3533,0;-4.3159,1.4021,0;3.3996,-3.6413,0;3.2963,-2.6467,0;-5.2169,2.6753,0;-5.4842,1.8516,0;

Duplicates CHEMBL5192924_m1_p0;CHEMBL5222308_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192924_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192924_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192924_m1_p0.sdf

Formula	C₂₀H₃₁N₃O₂
MW	345.48
InChIKey	OFUOFXVVNFPBAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	5.4576
PSA	74.17
MR	101.969
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.61646
PM7_Total_Energy_ev	-4023.18505
PM7_Electronic_Energy_ev	-29931.34025
PM7_Dipole_Debye	3.11669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	433.07
PM7_COSMO_Volue_cubic_ang	456.65
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	2.7733174429601606
OPENEYE_Name	3-[3-(4-nonoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILES	c1cc(ccc1c2nc(on2)CCCN)OCCCCCCCCC
Canonical_SMILES	CCCCCCCCCOc1ccc(cc1)c1noc(n1)CCCN
InChI	1/C20H31N3O2/c1-2-3-4-5-6-7-8-16-24-18-13-11-17(12-14-18)20-22-19(25-23-20)10-9-15-21/h11-14H,2-10,15-16,21H2,1H3
InChI_3D	1S/C20H31N3O2/c1-2-3-4-5-6-7-8-16-24-18-13-11-17(12-14-18)20-22-19(25-23-20)10-9-15-21/h11-14H,2-10,15-16,21H2,1H3
AuxInfo	1/0/N:9,11,13,14,15,16,17,18,12,10,1,2,3,4,19,20,5,6,8,7,23,21,22,25,24/E:(11,12)(13,14)/rA:56nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s10;s11;s13;s14;s15;s16;s17;s12;s18;s7d8;d7;s19;s8s22;s6s20;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;s23;s23;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;11.3052,-2.3174,0;-2.2592,1.2604,0;10.3105,-2.4207,0;-3.2104,1.5691,0;9.3159,-2.524,0;8.3212,-2.6274,0;7.3266,-2.7307,0;6.3319,-2.834,0;5.3373,-2.9373,0;4.3426,-3.0407,0;-4.1616,1.8777,0;3.348,-3.144,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;-.5007,1.5426,0;2.3533,-3.2473,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;11.2535,-1.82,0;11.3568,-2.8147,0;11.8025,-2.2657,0;-2.4135,.7848,0;-2.1049,1.736,0;10.3622,-2.918,0;10.2589,-1.9234,0;-3.3647,1.0935,0;-3.0561,2.0446,0;9.3675,-3.0213,0;9.2642,-2.0267,0;8.3729,-3.1247,0;8.2696,-2.13,0;7.3782,-3.228,0;7.2749,-2.2334,0;6.3836,-3.3313,0;6.2803,-2.3367,0;5.3889,-3.4347,0;5.2856,-2.44,0;4.3943,-3.538,0;4.291,-2.5433,0;-4.0072,2.3533,0;-4.3159,1.4021,0;3.3996,-3.6413,0;3.2963,-2.6467,0;-5.2169,2.6753,0;-5.4842,1.8516,0;
Duplicates	CHEMBL5192924_m1_p0;CHEMBL5222308_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192924_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192924_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192924_m1_p0.sdf