CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199440_m1_s0_p7 (2542401)

Formula C₂₃H₃₈N₃O₂

MW 388.57

InChIKey HQWNADNWZOVMCP-AZHLJREONA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.36

logP 3.4677

PSA 63.59

MR 117.472

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.90563

PM7_Total_Energy_ev -4480.09768

PM7_Electronic_Energy_ev -37781.32622

PM7_Dipole_Debye 23.79311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.982

PM7_LUMO_Energy_ev -3.849

PM7_COSMO_Area_square_ang 471.38

PM7_COSMO_Volue_cubic_ang 535.24

PM7_Electron_Affinity_ev 3.849

PM7_Ionization_Energy_ev 11.982

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -7.9155

PM7_Electronigativity_ev 7.9155

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 7.703816580597565

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

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

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1noc(n1)C[C@@H](C[NH+](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/p+1/fC23H38N3O2/h26H/q+1

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/p+1/t21-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-5.4214,1.2351,0;-6.0639,2.4949,0;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;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;-4.9458,1.0808,0;-5.897,1.3894,0;-5.5757,.7595,0;-6.2182,2.0193,0;-5.9096,2.9705,0;-6.5395,2.6492,0;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;-4.9584,2.6619,0;

Duplicates CHEMBL5199440_m1_s0_p7;CHEMBL5222606_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199440_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199440_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199440_m1_s0_p7.sdf

Formula	C₂₃H₃₈N₃O₂
MW	388.57
InChIKey	HQWNADNWZOVMCP-AZHLJREONA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.36
logP	3.4677
PSA	63.59
MR	117.472
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.90563
PM7_Total_Energy_ev	-4480.09768
PM7_Electronic_Energy_ev	-37781.32622
PM7_Dipole_Debye	23.79311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.982
PM7_LUMO_Energy_ev	-3.849
PM7_COSMO_Area_square_ang	471.38
PM7_COSMO_Volue_cubic_ang	535.24
PM7_Electron_Affinity_ev	3.849
PM7_Ionization_Energy_ev	11.982
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-7.9155
PM7_Electronigativity_ev	7.9155
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	7.703816580597565
OPENEYE_Name	[(2~{S})-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-2-hydroxy-propyl]-dimethyl-ammonium
SMILES	c1cc(ccc1c2nc(on2)CC(C[NH+](C)C)O)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)C[C@@H](C[NH+](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/p+1/fC23H38N3O2/h26H/q+1
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/p+1/t21-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-5.4214,1.2351,0;-6.0639,2.4949,0;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;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;-4.9458,1.0808,0;-5.897,1.3894,0;-5.5757,.7595,0;-6.2182,2.0193,0;-5.9096,2.9705,0;-6.5395,2.6492,0;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;-4.9584,2.6619,0;
Duplicates	CHEMBL5199440_m1_s0_p7;CHEMBL5222606_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199440_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199440_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199440_m1_s0_p7.sdf