CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188583_p0 (2530565)

Formula C₃₂H₂₉N₅O

MW 499.61

InChIKey ZAWOLMHUGKUWAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 6.6418

PSA 72.82

MR 154.496

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.12743

PM7_Total_Energy_ev -5546.1952

PM7_Electronic_Energy_ev -52197.47842

PM7_Dipole_Debye 4.26403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 527.25

PM7_COSMO_Volue_cubic_ang 605.96

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 3.1747146984924624

OPENEYE_Name 5-(4-piperidylmethoxy)-2,3-bis[4-(2-pyridyl)phenyl]pyrazine

SMILES c1ccnc(c1)c2ccc(cc2)c3c(nc(cn3)OCC4CCNCC4)c5ccc(cc5)c6ccccn6

Canonical_SMILES N1CCC(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

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

AuxInfo 1/0/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)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.2514,10.0249,0;

Duplicates CHEMBL5188583_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188583_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188583_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188583_p0.sdf

Formula	C₃₂H₂₉N₅O
MW	499.61
InChIKey	ZAWOLMHUGKUWAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	6.6418
PSA	72.82
MR	154.496
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.12743
PM7_Total_Energy_ev	-5546.1952
PM7_Electronic_Energy_ev	-52197.47842
PM7_Dipole_Debye	4.26403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	527.25
PM7_COSMO_Volue_cubic_ang	605.96
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	3.1747146984924624
OPENEYE_Name	5-(4-piperidylmethoxy)-2,3-bis[4-(2-pyridyl)phenyl]pyrazine
SMILES	c1ccnc(c1)c2ccc(cc2)c3c(nc(cn3)OCC4CCNCC4)c5ccc(cc5)c6ccccn6
Canonical_SMILES	N1CCC(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
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
AuxInfo	1/0/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)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.2514,10.0249,0;
Duplicates	CHEMBL5188583_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188583_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188583_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188583_p0.sdf