CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188583_p7 (2530566)

Formula C₃₂H₃₀N₅O

MW 500.62

InChIKey ZAWOLMHUGKUWAC-QHAJUAPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.44

logP 6.856

PSA 77.4

MR 155.458

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 263.30075

PM7_Total_Energy_ev -5553.35331

PM7_Electronic_Energy_ev -52652.03209

PM7_Dipole_Debye 34.94662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.54

PM7_LUMO_Energy_ev -3.766

PM7_COSMO_Area_square_ang 529.06

PM7_COSMO_Volue_cubic_ang 608.64

PM7_Electron_Affinity_ev 3.766

PM7_Ionization_Energy_ev 10.54

PM7_Energy_Gap_ev 6.774

PM7_Global_Hardness_ev 3.387

PM7_Global_Softness_ev 0.29524653085326247

PM7_Chemical_Potential_ev -7.153

PM7_Electronigativity_ev 7.153

PM7_Back_Donation_Energy_ev -0.84675

PM7_Electrophilicity_ev 7.553204753469147

OPENEYE_Name 5-(piperidin-1-ium-4-ylmethoxy)-2,3-bis[4-(2-pyridyl)phenyl]pyrazine

SMILES c1ccnc(c1)c2ccc(cc2)c3c(nc(cn3)OCC4CC[NH2+]CC4)c5ccc(cc5)c6ccccn6

Canonical_SMILES [NH2+]1CCC(CC1)COc1cnc(c(n1)c1ccc(cc1)c1ccccn1)c1ccc(cc1)c1ccccn1

InChI 1/C32H29N5O/c1-3-17-34-28(5-1)24-7-11-26(12-8-24)31-32(27-13-9-25(10-14-27)29-6-2-4-18-35-29)37-30(21-36-31)38-22-23-15-19-33-20-16-23/h1-14,17-18,21,23,33H,15-16,19-20,22H2/p+1/fC32H30N5O/h33H/q+1

InChI_3D 1S/C32H29N5O/c1-3-17-34-28(5-1)24-7-11-26(12-8-24)31-32(27-13-9-25(10-14-27)29-6-2-4-18-35-29)37-30(21-36-31)38-22-23-15-19-33-20-16-23/h1-14,17-18,21,23,33H,15-16,19-20,22H2/p+1

AuxInfo 1/1/N:1,2,3,4,13,14,5,6,7,8,9,10,11,12,27,28,15,16,29,30,17,32,31,18,19,20,21,22,23,26,24,25,37,33,34,35,36,38/E:(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;d7;s8;s1;s2;s3;s4;;s5d6;s7d8;s9d10;s11d12;d13s18;d14s19;s20;s21s24;d17;;;s27;s28;s27s28;s31;d15s22;d16s23;s17d24;d25s26;s29s30;s26s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s37;s37;/rC:;-.2038,6.8833,0;-.8675,.4975,0;-.2083,7.8834,0;1.735,3.0002,0;2.5981,1.4951,0;3.2619,6.8861,0;2.3922,5.3848,0;2.6071,3.5002,0;3.4701,1.9951,0;4.1317,6.3822,0;3.262,4.8809,0;.8675,.4975,0;.6615,6.3821,0;-.8675,1.5027,0;.6615,8.3873,0;6.7319,3.8632,0;1.735,2.0001,0;2.3966,6.3848,0;3.479,3.0002,0;4.1362,5.3771,0;.8675,1.5027,0;1.5313,6.886,0;4.9971,3.8707,0;5.0015,4.8758,0;6.7363,4.8683,0;7.2869,9.0528,0;8.609,7.9293,0;7.9378,9.8188,0;9.2599,8.6953,0;7.6257,8.112,0;7.6131,6.362,0;0,2.0104,0;1.5357,7.8912,0;5.8624,3.3694,0;5.8711,5.3796,0;8.9276,9.6439,0;7.6059,5.362,0;0,-.5,0;-.6365,6.6327,0;-1.3001,.2469,0;-.642,8.1321,0;1.3024,3.2508,0;2.5959,.9951,0;3.2619,7.3861,0;1.9585,5.136,0;2.6071,4.0002,0;3.9016,1.7425,0;4.5643,6.6329,0;3.2598,4.3809,0;1.3001,.2469,0;.6615,5.8821,0;-1.3012,1.7514,0;.6593,8.8873,0;7.1635,3.6107,0;6.8528,8.8047,0;6.9675,9.4375,0;9.0401,7.6762,0;8.4341,7.4609,0;7.5059,10.0706,0;8.1099,10.2882,0;9.6954,8.9408,0;9.5781,8.3096,0;7.1329,8.0277,0;8.1131,6.3584,0;7.1131,6.3656,0;8.9298,10.1439,0;9.4207,9.7267,0;

Duplicates CHEMBL5188583_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188583_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188583_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188583_p7.sdf

Formula	C₃₂H₃₀N₅O
MW	500.62
InChIKey	ZAWOLMHUGKUWAC-QHAJUAPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.44
logP	6.856
PSA	77.4
MR	155.458
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	263.30075
PM7_Total_Energy_ev	-5553.35331
PM7_Electronic_Energy_ev	-52652.03209
PM7_Dipole_Debye	34.94662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.54
PM7_LUMO_Energy_ev	-3.766
PM7_COSMO_Area_square_ang	529.06
PM7_COSMO_Volue_cubic_ang	608.64
PM7_Electron_Affinity_ev	3.766
PM7_Ionization_Energy_ev	10.54
PM7_Energy_Gap_ev	6.774
PM7_Global_Hardness_ev	3.387
PM7_Global_Softness_ev	0.29524653085326247
PM7_Chemical_Potential_ev	-7.153
PM7_Electronigativity_ev	7.153
PM7_Back_Donation_Energy_ev	-0.84675
PM7_Electrophilicity_ev	7.553204753469147
OPENEYE_Name	5-(piperidin-1-ium-4-ylmethoxy)-2,3-bis[4-(2-pyridyl)phenyl]pyrazine
SMILES	c1ccnc(c1)c2ccc(cc2)c3c(nc(cn3)OCC4CC[NH2+]CC4)c5ccc(cc5)c6ccccn6
Canonical_SMILES	[NH2+]1CCC(CC1)COc1cnc(c(n1)c1ccc(cc1)c1ccccn1)c1ccc(cc1)c1ccccn1
InChI	1/C32H29N5O/c1-3-17-34-28(5-1)24-7-11-26(12-8-24)31-32(27-13-9-25(10-14-27)29-6-2-4-18-35-29)37-30(21-36-31)38-22-23-15-19-33-20-16-23/h1-14,17-18,21,23,33H,15-16,19-20,22H2/p+1/fC32H30N5O/h33H/q+1
InChI_3D	1S/C32H29N5O/c1-3-17-34-28(5-1)24-7-11-26(12-8-24)31-32(27-13-9-25(10-14-27)29-6-2-4-18-35-29)37-30(21-36-31)38-22-23-15-19-33-20-16-23/h1-14,17-18,21,23,33H,15-16,19-20,22H2/p+1
AuxInfo	1/1/N:1,2,3,4,13,14,5,6,7,8,9,10,11,12,27,28,15,16,29,30,17,32,31,18,19,20,21,22,23,26,24,25,37,33,34,35,36,38/E:(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;d7;s8;s1;s2;s3;s4;;s5d6;s7d8;s9d10;s11d12;d13s18;d14s19;s20;s21s24;d17;;;s27;s28;s27s28;s31;d15s22;d16s23;s17d24;d25s26;s29s30;s26s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s37;s37;/rC:;-.2038,6.8833,0;-.8675,.4975,0;-.2083,7.8834,0;1.735,3.0002,0;2.5981,1.4951,0;3.2619,6.8861,0;2.3922,5.3848,0;2.6071,3.5002,0;3.4701,1.9951,0;4.1317,6.3822,0;3.262,4.8809,0;.8675,.4975,0;.6615,6.3821,0;-.8675,1.5027,0;.6615,8.3873,0;6.7319,3.8632,0;1.735,2.0001,0;2.3966,6.3848,0;3.479,3.0002,0;4.1362,5.3771,0;.8675,1.5027,0;1.5313,6.886,0;4.9971,3.8707,0;5.0015,4.8758,0;6.7363,4.8683,0;7.2869,9.0528,0;8.609,7.9293,0;7.9378,9.8188,0;9.2599,8.6953,0;7.6257,8.112,0;7.6131,6.362,0;0,2.0104,0;1.5357,7.8912,0;5.8624,3.3694,0;5.8711,5.3796,0;8.9276,9.6439,0;7.6059,5.362,0;0,-.5,0;-.6365,6.6327,0;-1.3001,.2469,0;-.642,8.1321,0;1.3024,3.2508,0;2.5959,.9951,0;3.2619,7.3861,0;1.9585,5.136,0;2.6071,4.0002,0;3.9016,1.7425,0;4.5643,6.6329,0;3.2598,4.3809,0;1.3001,.2469,0;.6615,5.8821,0;-1.3012,1.7514,0;.6593,8.8873,0;7.1635,3.6107,0;6.8528,8.8047,0;6.9675,9.4375,0;9.0401,7.6762,0;8.4341,7.4609,0;7.5059,10.0706,0;8.1099,10.2882,0;9.6954,8.9408,0;9.5781,8.3096,0;7.1329,8.0277,0;8.1131,6.3584,0;7.1131,6.3656,0;8.9298,10.1439,0;9.4207,9.7267,0;
Duplicates	CHEMBL5188583_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188583_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188583_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188583_p7.sdf