CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197682_m2_s0_p7 (2540579)

Formula C₂₃H₃₈N₃O₂

MW 388.57

InChIKey ZAUSUNGUBOLZFY-UJNNQTGVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.38

logP 3.9065

PSA 75.76

MR 117.378

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.97753

PM7_Total_Energy_ev -4480.12431

PM7_Electronic_Energy_ev -36982.76154

PM7_Dipole_Debye 32.53222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.759

PM7_LUMO_Energy_ev -3.973

PM7_COSMO_Area_square_ang 482.78

PM7_COSMO_Volue_cubic_ang 529.11

PM7_Electron_Affinity_ev 3.973

PM7_Ionization_Energy_ev 11.759

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -7.866

PM7_Electronigativity_ev 7.866

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 7.9468219881839195

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

SMILES c1cc(ccc1c2nc(on2)CC(C[NH2+]CC)O)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1noc(n1)C[C@@H](C[NH2+]CC)O

InChI 1/C23H37N3O2/c1-3-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)23-25-22(28-26-23)17-21(27)18-24-4-2/h13-16,21,24,27H,3-12,17-18H2,1-2H3/p+1/fC23H38N3O2/h24H/q+1

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

AuxInfo 1/1/N:9,10,13,21,15,17,19,20,18,16,14,11,3,4,1,2,12,22,6,5,23,8,7,26,24,25,28,27/E:(13,14)(15,16)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6;s8;s9;s11;s13;s14;s15;s16;s17;s18s19;s10;;s12s22;s7d8;d7;s21s22;s8s25;s23;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;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;s26;s28;s26;/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;-7.0151,2.8036,0;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;-6.0639,2.4949,0;-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;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;-6.8608,3.2791,0;-7.1694,2.328,0;-7.4907,2.9579,0;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;-6.2182,2.0193,0;-5.9096,2.9705,0;-4.3159,1.4021,0;-4.0072,2.3533,0;-3.0561,2.0446,0;-5.267,1.7107,0;-3.1843,.2464,0;-4.9584,2.6619,0;

Duplicates CHEMBL5197682_m2_s0_p7;CHEMBL5222335_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197682_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197682_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197682_m2_s0_p7.sdf

Formula	C₂₃H₃₈N₃O₂
MW	388.57
InChIKey	ZAUSUNGUBOLZFY-UJNNQTGVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.38
logP	3.9065
PSA	75.76
MR	117.378
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.97753
PM7_Total_Energy_ev	-4480.12431
PM7_Electronic_Energy_ev	-36982.76154
PM7_Dipole_Debye	32.53222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.759
PM7_LUMO_Energy_ev	-3.973
PM7_COSMO_Area_square_ang	482.78
PM7_COSMO_Volue_cubic_ang	529.11
PM7_Electron_Affinity_ev	3.973
PM7_Ionization_Energy_ev	11.759
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-7.866
PM7_Electronigativity_ev	7.866
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	7.9468219881839195
OPENEYE_Name	[(2~{S})-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-2-hydroxy-propyl]-ethyl-ammonium
SMILES	c1cc(ccc1c2nc(on2)CC(C[NH2+]CC)O)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)C[C@@H](C[NH2+]CC)O
InChI	1/C23H37N3O2/c1-3-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)23-25-22(28-26-23)17-21(27)18-24-4-2/h13-16,21,24,27H,3-12,17-18H2,1-2H3/p+1/fC23H38N3O2/h24H/q+1
InChI_3D	1S/C23H37N3O2/c1-3-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)23-25-22(28-26-23)17-21(27)18-24-4-2/h13-16,21,24,27H,3-12,17-18H2,1-2H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:9,10,13,21,15,17,19,20,18,16,14,11,3,4,1,2,12,22,6,5,23,8,7,26,24,25,28,27/E:(13,14)(15,16)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6;s8;s9;s11;s13;s14;s15;s16;s17;s18s19;s10;;s12s22;s7d8;d7;s21s22;s8s25;s23;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;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;s26;s28;s26;/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;-7.0151,2.8036,0;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;-6.0639,2.4949,0;-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;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;-6.8608,3.2791,0;-7.1694,2.328,0;-7.4907,2.9579,0;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;-6.2182,2.0193,0;-5.9096,2.9705,0;-4.3159,1.4021,0;-4.0072,2.3533,0;-3.0561,2.0446,0;-5.267,1.7107,0;-3.1843,.2464,0;-4.9584,2.6619,0;
Duplicates	CHEMBL5197682_m2_s0_p7;CHEMBL5222335_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197682_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197682_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197682_m2_s0_p7.sdf