CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199168_p0 (2542117)

Formula C₁₈H₂₂N₄O₂

MW 326.4

InChIKey BEAPHTDXHKZLLC-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 2.6904

PSA 67.18

MR 95.1977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.35901

PM7_Total_Energy_ev -3840.49173

PM7_Electronic_Energy_ev -30538.58904

PM7_Dipole_Debye 3.26189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.396

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 342.75

PM7_COSMO_Volue_cubic_ang 402.93

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 8.396

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 2.3153812807881775

OPENEYE_Name 3-(1~{H}-indol-3-ylmethyl)-5-[(4-methoxy-1-piperidyl)methyl]-1,2,4-oxadiazole

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)CN4CCC(CC4)OC

Canonical_SMILES COC1CCN(CC1)Cc1onc(n1)Cc1c[nH]c2c1cccc2

InChI 1/C18H22N4O2/c1-23-14-6-8-22(9-7-14)12-18-20-17(21-24-18)10-13-11-19-16-5-3-2-4-15(13)16/h2-5,11,14,19H,6-10,12H2,1H3

InChI_3D 1S/C18H22N4O2/c1-23-14-6-8-22(9-7-14)12-18-20-17(21-24-18)10-13-11-19-16-5-3-2-4-15(13)16/h2-5,11,14,19H,6-10,12H2,1H3

AuxInfo 1/0/N:16,1,2,3,4,11,12,13,14,17,5,18,7,15,6,8,9,10,21,19,20,22,24,23/E:(6,7)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s11;s12;s11s12;;s7s9;s10;s9d10;d9;s5s8;s13s14s18;s10s20;s15s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;3.3109,-3.8323,0;3.0444,-7.4409,0;1.3952,-6.902,0;3.3566,-6.4854,0;1.7074,-5.9465,0;2.0653,-7.6443,0;-.2679,-9.1,0;3.0028,-1.2636,0;3.0003,-4.7828,0;2.7221,-3.0241,0;4.2646,-2.523,0;2.6938,1.3169,0;2.6897,-5.7334,0;4.2638,-3.5276,0;.5805,-8.5707,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.06,-7.9406,0;3.5393,-7.5118,0;.9539,-6.667,0;1.0875,-7.2961,0;3.7972,-6.7217,0;3.6666,-6.0931,0;1.6888,-5.4469,0;1.2123,-5.8771,0;2.2514,-8.1084,0;-.5325,-8.6758,0;-.0032,-9.5242,0;-.6921,-9.3646,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.525,-4.6275,0;3.4756,-4.9381,0;2.8483,1.7924,0;

Duplicates CHEMBL5199168_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199168_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199168_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199168_p0.sdf

Formula	C₁₈H₂₂N₄O₂
MW	326.4
InChIKey	BEAPHTDXHKZLLC-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	2.6904
PSA	67.18
MR	95.1977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.35901
PM7_Total_Energy_ev	-3840.49173
PM7_Electronic_Energy_ev	-30538.58904
PM7_Dipole_Debye	3.26189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.396
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	342.75
PM7_COSMO_Volue_cubic_ang	402.93
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	8.396
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	2.3153812807881775
OPENEYE_Name	3-(1~{H}-indol-3-ylmethyl)-5-[(4-methoxy-1-piperidyl)methyl]-1,2,4-oxadiazole
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)CN4CCC(CC4)OC
Canonical_SMILES	COC1CCN(CC1)Cc1onc(n1)Cc1c[nH]c2c1cccc2
InChI	1/C18H22N4O2/c1-23-14-6-8-22(9-7-14)12-18-20-17(21-24-18)10-13-11-19-16-5-3-2-4-15(13)16/h2-5,11,14,19H,6-10,12H2,1H3
InChI_3D	1S/C18H22N4O2/c1-23-14-6-8-22(9-7-14)12-18-20-17(21-24-18)10-13-11-19-16-5-3-2-4-15(13)16/h2-5,11,14,19H,6-10,12H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,11,12,13,14,17,5,18,7,15,6,8,9,10,21,19,20,22,24,23/E:(6,7)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s11;s12;s11s12;;s7s9;s10;s9d10;d9;s5s8;s13s14s18;s10s20;s15s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;3.3109,-3.8323,0;3.0444,-7.4409,0;1.3952,-6.902,0;3.3566,-6.4854,0;1.7074,-5.9465,0;2.0653,-7.6443,0;-.2679,-9.1,0;3.0028,-1.2636,0;3.0003,-4.7828,0;2.7221,-3.0241,0;4.2646,-2.523,0;2.6938,1.3169,0;2.6897,-5.7334,0;4.2638,-3.5276,0;.5805,-8.5707,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.06,-7.9406,0;3.5393,-7.5118,0;.9539,-6.667,0;1.0875,-7.2961,0;3.7972,-6.7217,0;3.6666,-6.0931,0;1.6888,-5.4469,0;1.2123,-5.8771,0;2.2514,-8.1084,0;-.5325,-8.6758,0;-.0032,-9.5242,0;-.6921,-9.3646,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.525,-4.6275,0;3.4756,-4.9381,0;2.8483,1.7924,0;
Duplicates	CHEMBL5199168_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199168_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199168_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199168_p0.sdf