CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199261_m1_s0_p7 (2542221)

Formula C₂₁H₃₃ClN₃O

MW 378.96

InChIKey KDMGOBIBMBEZEJ-QIUUGIDENA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.05

logP 5.3317

PSA 66.56

MR 111.304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.9147

PM7_Total_Energy_ev -4138.34363

PM7_Electronic_Energy_ev -32157.58158

PM7_Dipole_Debye 34.9908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.663

PM7_LUMO_Energy_ev -4.189

PM7_COSMO_Area_square_ang 459.23

PM7_COSMO_Volue_cubic_ang 486.69

PM7_Electron_Affinity_ev 4.189

PM7_Ionization_Energy_ev 11.663

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -7.926

PM7_Electronigativity_ev 7.926

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 8.405335295691732

OPENEYE_Name [(3~{R})-3-chloro-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propyl]ammonium

SMILES c1cc(ccc1c2nc(on2)C(CC[NH3+])Cl)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1noc(n1)[C@@H](CC[NH3+])Cl

InChI 1/C21H32ClN3O/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)20-24-21(26-25-20)19(22)15-16-23/h11-14,19H,2-10,15-16,23H2,1H3/p+1/fC21H33ClN3O/h23H/q+1

InChI_3D 1S/C21H32ClN3O/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)20-24-21(26-25-20)19(22)15-16-23/h11-14,19H,2-10,15-16,23H2,1H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:9,11,13,15,17,18,16,14,12,10,3,4,1,2,19,20,6,5,21,7,8,26,24,22,23,25/E:(11,12)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;s9;s10;s11;s12;s13;s14;s15;s16s17;;s19;s8s19;s7d8;d7;s20;s8s23;s21;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;s24;s24;s24;/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;2.3533,-3.2473,0;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;-3.2104,1.5691,0;-2.9017,2.5202,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;-.5007,1.5426,0;-2.5678,.3092,0;-.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;1.9485,-3.5407,0;2.7582,-2.9539,0;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;-3.686,1.7234,0;-3.3647,1.0935,0;-3.3773,2.6745,0;-2.4261,2.3659,0;-2.1049,1.736,0;-3.0687,3.6257,0;-2.1175,3.3171,0;-2.4388,3.947,0;

Duplicates CHEMBL5199261_m1_s0_p7;CHEMBL5222566_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199261_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199261_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199261_m1_s0_p7.sdf

Formula	C₂₁H₃₃ClN₃O
MW	378.96
InChIKey	KDMGOBIBMBEZEJ-QIUUGIDENA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.05
logP	5.3317
PSA	66.56
MR	111.304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.9147
PM7_Total_Energy_ev	-4138.34363
PM7_Electronic_Energy_ev	-32157.58158
PM7_Dipole_Debye	34.9908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.663
PM7_LUMO_Energy_ev	-4.189
PM7_COSMO_Area_square_ang	459.23
PM7_COSMO_Volue_cubic_ang	486.69
PM7_Electron_Affinity_ev	4.189
PM7_Ionization_Energy_ev	11.663
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-7.926
PM7_Electronigativity_ev	7.926
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	8.405335295691732
OPENEYE_Name	[(3~{R})-3-chloro-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propyl]ammonium
SMILES	c1cc(ccc1c2nc(on2)C(CC[NH3+])Cl)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)[C@@H](CC[NH3+])Cl
InChI	1/C21H32ClN3O/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)20-24-21(26-25-20)19(22)15-16-23/h11-14,19H,2-10,15-16,23H2,1H3/p+1/fC21H33ClN3O/h23H/q+1
InChI_3D	1S/C21H32ClN3O/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)20-24-21(26-25-20)19(22)15-16-23/h11-14,19H,2-10,15-16,23H2,1H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:9,11,13,15,17,18,16,14,12,10,3,4,1,2,19,20,6,5,21,7,8,26,24,22,23,25/E:(11,12)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;s9;s10;s11;s12;s13;s14;s15;s16s17;;s19;s8s19;s7d8;d7;s20;s8s23;s21;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;s24;s24;s24;/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;2.3533,-3.2473,0;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;-3.2104,1.5691,0;-2.9017,2.5202,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;-.5007,1.5426,0;-2.5678,.3092,0;-.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;1.9485,-3.5407,0;2.7582,-2.9539,0;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;-3.686,1.7234,0;-3.3647,1.0935,0;-3.3773,2.6745,0;-2.4261,2.3659,0;-2.1049,1.736,0;-3.0687,3.6257,0;-2.1175,3.3171,0;-2.4388,3.947,0;
Duplicates	CHEMBL5199261_m1_s0_p7;CHEMBL5222566_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199261_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199261_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199261_m1_s0_p7.sdf