CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199440_m1_s0_p0 (2542400)

Formula C₂₃H₃₇N₃O₂

MW 387.56

InChIKey HQWNADNWZOVMCP-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 66

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 6.36

logP 4.8848

PSA 62.39

MR 116.215

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.5724

PM7_Total_Energy_ev -4472.91403

PM7_Electronic_Energy_ev -36597.28423

PM7_Dipole_Debye 3.01818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 478.64

PM7_COSMO_Volue_cubic_ang 531.55

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 2.6654876042908224

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

SMILES c1cc(ccc1c2nc(on2)CC(CN(C)C)O)CCCCCCCCCC

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

InChI 1/C23H37N3O2/c1-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)23-24-22(28-25-23)17-21(27)18-26(2)3/h13-16,21,27H,4-12,17-18H2,1-3H3

InChI_3D 1S/C23H37N3O2/c1-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)23-24-22(28-25-23)17-21(27)18-26(2)3/h13-16,21,27H,4-12,17-18H2,1-3H3/t21-/m0/s1

AuxInfo 1/0/N:9,10,11,14,16,18,20,21,19,17,15,12,3,4,1,2,13,22,6,5,23,8,7,24,25,26,28,27/E:(2,3)(13,14)(15,16)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s6;s8;s9;s12;s14;s15;s16;s17;s18;s19s20;;s13s22;s7d8;d7;s10s11s22;s8s25;s23;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s28;/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;7.6346,-10.5349,0;-3.2626,4.2143,0;-1.6151,3.6797,0;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;-2.9017,2.5202,0;-3.2104,1.5691,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;-.5007,1.5426,0;-4.1616,1.8777,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;-3.634,3.8796,0;-2.8911,4.549,0;-3.5973,4.5857,0;-1.7192,4.1688,0;-1.5109,3.1907,0;-1.126,3.7839,0;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;-3.3773,2.6745,0;-2.4261,2.3659,0;-3.3647,1.0935,0;-4.533,1.543,0;

Duplicates CHEMBL5199440_m1_s0_p0;CHEMBL5222606_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199440_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199440_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199440_m1_s0_p0.sdf

Formula	C₂₃H₃₇N₃O₂
MW	387.56
InChIKey	HQWNADNWZOVMCP-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	66
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	6.36
logP	4.8848
PSA	62.39
MR	116.215
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.5724
PM7_Total_Energy_ev	-4472.91403
PM7_Electronic_Energy_ev	-36597.28423
PM7_Dipole_Debye	3.01818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	478.64
PM7_COSMO_Volue_cubic_ang	531.55
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	2.6654876042908224
OPENEYE_Name	(2~{S})-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-3-(dimethylamino)propan-2-ol
SMILES	c1cc(ccc1c2nc(on2)CC(CN(C)C)O)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)C[C@@H](CN(C)C)O
InChI	1/C23H37N3O2/c1-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)23-24-22(28-25-23)17-21(27)18-26(2)3/h13-16,21,27H,4-12,17-18H2,1-3H3
InChI_3D	1S/C23H37N3O2/c1-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)23-24-22(28-25-23)17-21(27)18-26(2)3/h13-16,21,27H,4-12,17-18H2,1-3H3/t21-/m0/s1
AuxInfo	1/0/N:9,10,11,14,16,18,20,21,19,17,15,12,3,4,1,2,13,22,6,5,23,8,7,24,25,26,28,27/E:(2,3)(13,14)(15,16)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s6;s8;s9;s12;s14;s15;s16;s17;s18;s19s20;;s13s22;s7d8;d7;s10s11s22;s8s25;s23;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s28;/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;7.6346,-10.5349,0;-3.2626,4.2143,0;-1.6151,3.6797,0;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;-2.9017,2.5202,0;-3.2104,1.5691,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;-.5007,1.5426,0;-4.1616,1.8777,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;-3.634,3.8796,0;-2.8911,4.549,0;-3.5973,4.5857,0;-1.7192,4.1688,0;-1.5109,3.1907,0;-1.126,3.7839,0;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;-3.3773,2.6745,0;-2.4261,2.3659,0;-3.3647,1.0935,0;-4.533,1.543,0;
Duplicates	CHEMBL5199440_m1_s0_p0;CHEMBL5222606_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199440_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199440_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199440_m1_s0_p0.sdf