CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186215_p0 (2528046)

Formula C₂₄H₂₇N₃O₃

MW 405.5

InChIKey QYPZKRHMEFQHRI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.535

PSA 65.5

MR 121.018

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.45933

PM7_Total_Energy_ev -4755.11652

PM7_Electronic_Energy_ev -40240.42345

PM7_Dipole_Debye 1.96794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 437.18

PM7_COSMO_Volue_cubic_ang 494.72

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 2.741996624156039

OPENEYE_Name 2,3-bis(4-methoxyphenyl)-5-(4-piperidylmethoxy)pyrazine

SMILES c1cc(ccc1c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)OC)OC

Canonical_SMILES COc1ccc(cc1)c1nc(OCC2CCNCC2)cnc1c1ccc(cc1)OC

InChI 1/C24H27N3O3/c1-28-20-7-3-18(4-8-20)23-24(19-5-9-21(29-2)10-6-19)27-22(15-26-23)30-16-17-11-13-25-14-12-17/h3-10,15,17,25H,11-14,16H2,1-2H3

InChI_3D 1S/C24H27N3O3/c1-28-20-7-3-18(4-8-20)23-24(19-5-9-21(29-2)10-6-19)27-22(15-26-23)30-16-17-11-13-25-14-12-17/h3-10,15,17,25H,11-14,16H2,1-2H3

AuxInfo 1/0/N:22,23,1,2,3,4,5,6,7,8,17,18,19,20,9,24,21,10,11,12,13,16,14,15,27,25,26,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;;s17;s18;s17s18;;;s21;s9d14;d15s16;s19s20;s12s22;s13s23;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-2.6026,1.4977,0;-1.7394,3.0027,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;-3.254,-1.8847,0;-2.6114,2.5028,0;;0,1.0051,0;1.7348,1.0051,0;2.2673,5.192,0;3.5942,4.0742,0;2.9149,5.9608,0;4.2418,4.843,0;2.6102,4.2526,0;-4.1179,-3.3859,0;-4.3435,2.4978,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.9054,5.7902,0;-4.1193,-2.3859,0;-3.4789,3.0003,0;2.6023,1.5026,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-1.7284,.4976,0;-.4348,2.7532,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-3.0341,1.2451,0;-1.7394,3.5027,0;2.1675,-.2506,0;1.8343,4.942,0;1.9462,5.5753,0;4.0265,3.8229,0;3.4214,3.605,0;2.4818,6.2107,0;3.0849,6.4309,0;4.6763,5.0904,0;4.5617,4.4587,0;2.1177,4.1662,0;-4.6179,-3.3866,0;-3.6179,-3.3852,0;-4.1173,-3.8859,0;-4.0922,2.0655,0;-4.5947,2.93,0;-4.7758,2.2465,0;3.1052,2.5011,0;2.1052,2.504,0;4.2276,6.1726,0;

Duplicates CHEMBL5186215_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186215_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186215_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186215_p0.sdf

Formula	C₂₄H₂₇N₃O₃
MW	405.5
InChIKey	QYPZKRHMEFQHRI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.535
PSA	65.5
MR	121.018
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.45933
PM7_Total_Energy_ev	-4755.11652
PM7_Electronic_Energy_ev	-40240.42345
PM7_Dipole_Debye	1.96794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	437.18
PM7_COSMO_Volue_cubic_ang	494.72
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	2.741996624156039
OPENEYE_Name	2,3-bis(4-methoxyphenyl)-5-(4-piperidylmethoxy)pyrazine
SMILES	c1cc(ccc1c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1nc(OCC2CCNCC2)cnc1c1ccc(cc1)OC
InChI	1/C24H27N3O3/c1-28-20-7-3-18(4-8-20)23-24(19-5-9-21(29-2)10-6-19)27-22(15-26-23)30-16-17-11-13-25-14-12-17/h3-10,15,17,25H,11-14,16H2,1-2H3
InChI_3D	1S/C24H27N3O3/c1-28-20-7-3-18(4-8-20)23-24(19-5-9-21(29-2)10-6-19)27-22(15-26-23)30-16-17-11-13-25-14-12-17/h3-10,15,17,25H,11-14,16H2,1-2H3
AuxInfo	1/0/N:22,23,1,2,3,4,5,6,7,8,17,18,19,20,9,24,21,10,11,12,13,16,14,15,27,25,26,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;;s17;s18;s17s18;;;s21;s9d14;d15s16;s19s20;s12s22;s13s23;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-2.6026,1.4977,0;-1.7394,3.0027,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;-3.254,-1.8847,0;-2.6114,2.5028,0;;0,1.0051,0;1.7348,1.0051,0;2.2673,5.192,0;3.5942,4.0742,0;2.9149,5.9608,0;4.2418,4.843,0;2.6102,4.2526,0;-4.1179,-3.3859,0;-4.3435,2.4978,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.9054,5.7902,0;-4.1193,-2.3859,0;-3.4789,3.0003,0;2.6023,1.5026,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-1.7284,.4976,0;-.4348,2.7532,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-3.0341,1.2451,0;-1.7394,3.5027,0;2.1675,-.2506,0;1.8343,4.942,0;1.9462,5.5753,0;4.0265,3.8229,0;3.4214,3.605,0;2.4818,6.2107,0;3.0849,6.4309,0;4.6763,5.0904,0;4.5617,4.4587,0;2.1177,4.1662,0;-4.6179,-3.3866,0;-3.6179,-3.3852,0;-4.1173,-3.8859,0;-4.0922,2.0655,0;-4.5947,2.93,0;-4.7758,2.2465,0;3.1052,2.5011,0;2.1052,2.504,0;4.2276,6.1726,0;
Duplicates	CHEMBL5186215_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186215_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186215_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186215_p0.sdf