CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193458_m1_p7 (2535956)

Formula C₂₂H₃₀N₃O₂

MW 368.5

InChIKey CTFWYPRREPOLIT-ZJFSRJJKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 4.4135

PSA 75.79

MR 111.119

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.07883

PM7_Total_Energy_ev -4248.20142

PM7_Electronic_Energy_ev -33110.37759

PM7_Dipole_Debye 35.41681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.379

PM7_LUMO_Energy_ev -4.023

PM7_COSMO_Area_square_ang 440.2

PM7_COSMO_Volue_cubic_ang 474.2

PM7_Electron_Affinity_ev 4.023

PM7_Ionization_Energy_ev 10.379

PM7_Energy_Gap_ev 6.356

PM7_Global_Hardness_ev 3.178

PM7_Global_Softness_ev 0.3146633102580239

PM7_Chemical_Potential_ev -7.201

PM7_Electronigativity_ev 7.201

PM7_Back_Donation_Energy_ev -0.7945

PM7_Electrophilicity_ev 8.158338735053492

OPENEYE_Name 3-[3-(6-heptoxy-2-naphthyl)-1,2,4-oxadiazol-5-yl]propylammonium

SMILES c1cc(cc2c1cc(cc2)OCCCCCCC)c3nc(on3)CCC[NH3+]

Canonical_SMILES CCCCCCCOc1ccc2c(c1)ccc(c2)c1noc(n1)CCC[NH3+]

InChI 1/C22H29N3O2/c1-2-3-4-5-6-14-26-20-12-11-17-15-19(10-9-18(17)16-20)22-24-21(27-25-22)8-7-13-23/h9-12,15-16H,2-8,13-14,23H2,1H3/p+1/fC22H30N3O2/h23H/q+1

InChI_3D 1S/C22H29N3O2/c1-2-3-4-5-6-14-26-20-12-11-17-15-19(10-9-18(17)16-20)22-24-21(27-25-22)8-7-13-23/h9-12,15-16H,2-8,13-14,23H2,1H3/p+1

AuxInfo 1/1/N:13,15,17,18,19,20,16,14,1,3,2,4,21,22,5,6,7,8,9,10,12,11,25,23,24,27,26/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;s9;;;s12;s13;s14;s15;s17;s18;s19;s16;s20;s11d12;d11;s21;s12s24;s10s22;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s25;/rC:2.1809,-1.5189,0;.3559,-3.4508,0;1.5873,-.7072,0;.9431,-4.2662,0;.1801,-1.7238,0;2.3564,-3.2432,0;.7638,-2.5378,0;1.7642,-2.434,0;.5868,-.8097,0;1.9435,-4.1624,0;;-1.308,.9518,0;-.3329,-11.3609,0;-2.2592,1.2604,0;.076,-10.4483,0;-3.2104,1.5691,0;.4849,-9.5357,0;.8938,-8.6232,0;1.3027,-7.7106,0;1.7116,-6.798,0;-2.9017,2.5202,0;2.1204,-5.8854,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;-.5007,1.5426,0;2.5293,-4.9728,0;2.6783,-1.4679,0;-.1415,-3.5017,0;1.7905,-.2504,0;.7385,-4.7224,0;-.3174,-1.7746,0;2.8537,-3.191,0;-.7892,-11.1565,0;.1234,-11.5654,0;-.5373,-11.8172,0;-2.4135,.7848,0;-2.1049,1.736,0;.5323,-10.6528,0;-.3803,-10.2439,0;-3.686,1.7234,0;-3.3647,1.0935,0;.9412,-9.7402,0;.0286,-9.3313,0;1.3501,-8.8276,0;.4375,-8.4187,0;1.759,-7.915,0;.8464,-7.5061,0;2.1678,-7.0024,0;1.2553,-6.5935,0;-3.3773,2.6745,0;-2.4261,2.3659,0;2.5767,-6.0898,0;1.6642,-5.681,0;-3.0687,3.6257,0;-2.1175,3.3171,0;-2.4388,3.947,0;

Duplicates CHEMBL5193458_m1_p7;CHEMBL5222483_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193458_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193458_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193458_m1_p7.sdf

Formula	C₂₂H₃₀N₃O₂
MW	368.5
InChIKey	CTFWYPRREPOLIT-ZJFSRJJKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	4.4135
PSA	75.79
MR	111.119
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.07883
PM7_Total_Energy_ev	-4248.20142
PM7_Electronic_Energy_ev	-33110.37759
PM7_Dipole_Debye	35.41681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.379
PM7_LUMO_Energy_ev	-4.023
PM7_COSMO_Area_square_ang	440.2
PM7_COSMO_Volue_cubic_ang	474.2
PM7_Electron_Affinity_ev	4.023
PM7_Ionization_Energy_ev	10.379
PM7_Energy_Gap_ev	6.356
PM7_Global_Hardness_ev	3.178
PM7_Global_Softness_ev	0.3146633102580239
PM7_Chemical_Potential_ev	-7.201
PM7_Electronigativity_ev	7.201
PM7_Back_Donation_Energy_ev	-0.7945
PM7_Electrophilicity_ev	8.158338735053492
OPENEYE_Name	3-[3-(6-heptoxy-2-naphthyl)-1,2,4-oxadiazol-5-yl]propylammonium
SMILES	c1cc(cc2c1cc(cc2)OCCCCCCC)c3nc(on3)CCC[NH3+]
Canonical_SMILES	CCCCCCCOc1ccc2c(c1)ccc(c2)c1noc(n1)CCC[NH3+]
InChI	1/C22H29N3O2/c1-2-3-4-5-6-14-26-20-12-11-17-15-19(10-9-18(17)16-20)22-24-21(27-25-22)8-7-13-23/h9-12,15-16H,2-8,13-14,23H2,1H3/p+1/fC22H30N3O2/h23H/q+1
InChI_3D	1S/C22H29N3O2/c1-2-3-4-5-6-14-26-20-12-11-17-15-19(10-9-18(17)16-20)22-24-21(27-25-22)8-7-13-23/h9-12,15-16H,2-8,13-14,23H2,1H3/p+1
AuxInfo	1/1/N:13,15,17,18,19,20,16,14,1,3,2,4,21,22,5,6,7,8,9,10,12,11,25,23,24,27,26/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;s9;;;s12;s13;s14;s15;s17;s18;s19;s16;s20;s11d12;d11;s21;s12s24;s10s22;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s25;/rC:2.1809,-1.5189,0;.3559,-3.4508,0;1.5873,-.7072,0;.9431,-4.2662,0;.1801,-1.7238,0;2.3564,-3.2432,0;.7638,-2.5378,0;1.7642,-2.434,0;.5868,-.8097,0;1.9435,-4.1624,0;;-1.308,.9518,0;-.3329,-11.3609,0;-2.2592,1.2604,0;.076,-10.4483,0;-3.2104,1.5691,0;.4849,-9.5357,0;.8938,-8.6232,0;1.3027,-7.7106,0;1.7116,-6.798,0;-2.9017,2.5202,0;2.1204,-5.8854,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;-.5007,1.5426,0;2.5293,-4.9728,0;2.6783,-1.4679,0;-.1415,-3.5017,0;1.7905,-.2504,0;.7385,-4.7224,0;-.3174,-1.7746,0;2.8537,-3.191,0;-.7892,-11.1565,0;.1234,-11.5654,0;-.5373,-11.8172,0;-2.4135,.7848,0;-2.1049,1.736,0;.5323,-10.6528,0;-.3803,-10.2439,0;-3.686,1.7234,0;-3.3647,1.0935,0;.9412,-9.7402,0;.0286,-9.3313,0;1.3501,-8.8276,0;.4375,-8.4187,0;1.759,-7.915,0;.8464,-7.5061,0;2.1678,-7.0024,0;1.2553,-6.5935,0;-3.3773,2.6745,0;-2.4261,2.3659,0;2.5767,-6.0898,0;1.6642,-5.681,0;-3.0687,3.6257,0;-2.1175,3.3171,0;-2.4388,3.947,0;
Duplicates	CHEMBL5193458_m1_p7;CHEMBL5222483_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193458_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193458_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193458_m1_p7.sdf