CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189297_m1_s0_p0 (2531358)

Formula C₂₅H₃₉N₃O₂

MW 413.6

InChIKey AAMZJWWSGDIWSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.78

logP 5.3569

PSA 62.39

MR 127.63

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.54652

PM7_Total_Energy_ev -4745.84663

PM7_Electronic_Energy_ev -40220.94529

PM7_Dipole_Debye 1.76998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 500.71

PM7_COSMO_Volue_cubic_ang 557.65

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 2.7921817746950492

OPENEYE_Name (2~{S})-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-pyrrolidin-1-yl-propan-2-ol

SMILES c1cc(ccc1c2nc(on2)CC(CN3CCCC3)O)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1noc(n1)C[C@@H](CN1CCCC1)O

InChI 1/C25H39N3O2/c1-2-3-4-5-6-7-8-9-12-21-13-15-22(16-14-21)25-26-24(30-27-25)19-23(29)20-28-17-10-11-18-28/h13-16,23,29H,2-12,17-20H2,1H3

InChI_3D 1S/C25H39N3O2/c1-2-3-4-5-6-7-8-9-12-21-13-15-22(16-14-21)25-26-24(30-27-25)19-23(29)20-28-17-10-11-18-28/h13-16,23,29H,2-12,17-20H2,1H3/t23-/m0/s1

AuxInfo 1/0/N:13,16,18,20,22,23,21,19,17,9,10,14,3,4,1,2,11,12,15,24,6,5,25,8,7,26,27,28,30,29/E:(10,11)(13,14)(15,16)(17,18)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;;s6;s8;s13;s14;s16;s17;s18;s19;s20;s21s22;;s15s24;s7d8;d7;s11s12s24;s8s27;s25;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;/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;-6.424,3.1407,0;-6.7346,2.1886,0;-5.4241,3.137,0;-5.9264,1.597,0;7.6346,-10.5349,0;2.3533,-3.2473,0;-2.2592,1.2604,0;7.0478,-9.7251,0;2.9401,-4.057,0;6.461,-8.9154,0;3.527,-4.8668,0;5.8742,-8.1057,0;4.1138,-5.6765,0;5.2874,-7.296,0;4.7006,-6.4862,0;-4.1616,1.8777,0;-3.2104,1.5691,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;-.5007,1.5426,0;-3.519,.6179,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;-6.9129,3.2457,0;-6.3703,3.6379,0;-6.9857,1.7563,0;-7.1909,2.3929,0;-5.4755,3.6344,0;-4.935,3.2411,0;-5.5926,1.2247,0;-6.262,1.2264,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;1.9485,-3.5407,0;2.7582,-2.9539,0;-2.4135,.7848,0;-2.1049,1.736,0;7.4527,-9.4317,0;6.6429,-10.0185,0;2.5353,-4.3505,0;3.345,-3.7636,0;6.8659,-8.622,0;6.0561,-9.2088,0;3.1221,-5.1602,0;3.9318,-4.5734,0;6.2791,-7.8123,0;5.4693,-8.3991,0;3.7089,-5.9699,0;4.5186,-5.3831,0;5.6922,-7.0025,0;4.8825,-7.5894,0;4.2957,-6.7796,0;5.1054,-6.1928,0;-4.3159,1.4021,0;-4.0072,2.3533,0;-3.0561,2.0446,0;-3.1843,.2464,0;

Duplicates CHEMBL5189297_m1_s0_p0;CHEMBL5221983_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189297_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189297_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189297_m1_s0_p0.sdf

Formula	C₂₅H₃₉N₃O₂
MW	413.6
InChIKey	AAMZJWWSGDIWSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.78
logP	5.3569
PSA	62.39
MR	127.63
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.54652
PM7_Total_Energy_ev	-4745.84663
PM7_Electronic_Energy_ev	-40220.94529
PM7_Dipole_Debye	1.76998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	500.71
PM7_COSMO_Volue_cubic_ang	557.65
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	2.7921817746950492
OPENEYE_Name	(2~{S})-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-pyrrolidin-1-yl-propan-2-ol
SMILES	c1cc(ccc1c2nc(on2)CC(CN3CCCC3)O)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)C[C@@H](CN1CCCC1)O
InChI	1/C25H39N3O2/c1-2-3-4-5-6-7-8-9-12-21-13-15-22(16-14-21)25-26-24(30-27-25)19-23(29)20-28-17-10-11-18-28/h13-16,23,29H,2-12,17-20H2,1H3
InChI_3D	1S/C25H39N3O2/c1-2-3-4-5-6-7-8-9-12-21-13-15-22(16-14-21)25-26-24(30-27-25)19-23(29)20-28-17-10-11-18-28/h13-16,23,29H,2-12,17-20H2,1H3/t23-/m0/s1
AuxInfo	1/0/N:13,16,18,20,22,23,21,19,17,9,10,14,3,4,1,2,11,12,15,24,6,5,25,8,7,26,27,28,30,29/E:(10,11)(13,14)(15,16)(17,18)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;;s6;s8;s13;s14;s16;s17;s18;s19;s20;s21s22;;s15s24;s7d8;d7;s11s12s24;s8s27;s25;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;/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;-6.424,3.1407,0;-6.7346,2.1886,0;-5.4241,3.137,0;-5.9264,1.597,0;7.6346,-10.5349,0;2.3533,-3.2473,0;-2.2592,1.2604,0;7.0478,-9.7251,0;2.9401,-4.057,0;6.461,-8.9154,0;3.527,-4.8668,0;5.8742,-8.1057,0;4.1138,-5.6765,0;5.2874,-7.296,0;4.7006,-6.4862,0;-4.1616,1.8777,0;-3.2104,1.5691,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;-.5007,1.5426,0;-3.519,.6179,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;-6.9129,3.2457,0;-6.3703,3.6379,0;-6.9857,1.7563,0;-7.1909,2.3929,0;-5.4755,3.6344,0;-4.935,3.2411,0;-5.5926,1.2247,0;-6.262,1.2264,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;1.9485,-3.5407,0;2.7582,-2.9539,0;-2.4135,.7848,0;-2.1049,1.736,0;7.4527,-9.4317,0;6.6429,-10.0185,0;2.5353,-4.3505,0;3.345,-3.7636,0;6.8659,-8.622,0;6.0561,-9.2088,0;3.1221,-5.1602,0;3.9318,-4.5734,0;6.2791,-7.8123,0;5.4693,-8.3991,0;3.7089,-5.9699,0;4.5186,-5.3831,0;5.6922,-7.0025,0;4.8825,-7.5894,0;4.2957,-6.7796,0;5.1054,-6.1928,0;-4.3159,1.4021,0;-4.0072,2.3533,0;-3.0561,2.0446,0;-3.1843,.2464,0;
Duplicates	CHEMBL5189297_m1_s0_p0;CHEMBL5221983_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189297_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189297_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189297_m1_s0_p0.sdf