CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189948_p0 (2532091)

Formula C₃₄H₃₃N₅O

MW 527.67

InChIKey JCXDXLUPCZFJKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.39

logP 8.1786

PSA 99.08

MR 167.714

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.19703

PM7_Total_Energy_ev -5846.7273

PM7_Electronic_Energy_ev -56661.6522

PM7_Dipole_Debye 4.52243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.248

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 562.49

PM7_COSMO_Volue_cubic_ang 644.72

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 8.248

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 2.6746671982987773

OPENEYE_Name 4-[4-[3-[4-(4-aminophenyl)phenyl]-5-(4-piperidylmethoxy)pyrazin-2-yl]phenyl]aniline

SMILES c1cc(ccc1c2ccc(cc2)N)c3c(nc(cn3)OCC4CCNCC4)c5ccc(cc5)c6ccc(cc6)N

Canonical_SMILES Nc1ccc(cc1)c1ccc(cc1)c1nc(OCC2CCNCC2)cnc1c1ccc(cc1)c1ccc(cc1)N

InChI 1/C34H33N5O/c35-30-13-9-26(10-14-30)24-1-5-28(6-2-24)33-34(39-32(21-38-33)40-22-23-17-19-37-20-18-23)29-7-3-25(4-8-29)27-11-15-31(36)16-12-27/h1-16,21,23,37H,17-20,22,35-36H2

InChI_3D 1S/C34H33N5O/c35-30-13-9-26(10-14-30)24-1-5-28(6-2-24)33-34(39-32(21-38-33)40-22-23-17-19-37-20-18-23)29-7-3-25(4-8-29)27-11-15-31(36)16-12-27/h1-16,21,23,37H,17-20,22,35-36H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,29,30,31,32,17,34,33,18,19,20,21,22,23,24,25,28,26,27,38,39,37,35,36,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;d9;s10;d11;s12;;s1d2;s3d4;s9d10s18;s11d12s19;s5d6;s7d8;s13d14;s15d16;s22;s23s26;d17;;;s29;s30;s29s30;s33;s17d26;d27s28;s31s32;s24;s25;s28s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s34;s37;s38;s38;s39;s39;/rC:-3.2583,-.8847,0;-2.3887,-2.386,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-2.3885,-.3809,0;-1.5189,-1.8822,0;-.8763,2.5077,0;-1.7395,1.0026,0;-4.9846,-1.8846,0;-4.115,-3.3859,0;-4.342,2.4952,0;-3.4789,4.0003,0;-5.8545,-2.3884,0;-4.9849,-3.8897,0;-5.214,2.9953,0;-4.3509,4.5004,0;1.7348,0,0;-3.254,-1.8847,0;-2.6114,2.5028,0;-4.1193,-2.3859,0;-3.4789,3.0003,0;-1.5143,-.8771,0;-.8675,1.5026,0;-5.859,-3.3935,0;-5.2228,4.0004,0;;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;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.9054,5.7902,0;-6.7243,-3.8947,0;-6.0903,4.4979,0;2.6023,1.5026,0;-3.692,-.6359,0;-2.3887,-2.886,0;-1.7504,3.5078,0;-3.0441,1.2521,0;-2.3906,.1191,0;-1.0863,-2.1329,0;-.4448,2.7602,0;-1.7395,.5026,0;-4.9846,-1.3846,0;-3.6813,-3.6347,0;-4.3399,1.9952,0;-3.0462,4.2509,0;-6.2871,-2.1377,0;-4.9827,-4.3897,0;-5.6456,2.7428,0;-4.3508,5.0004,0;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;3.1052,2.5011,0;2.1052,2.504,0;4.2276,6.1726,0;-7.1577,-3.6453,0;-6.7236,-4.3947,0;-6.5226,4.2467,0;-6.0918,4.9979,0;

Duplicates CHEMBL5189948_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189948_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189948_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189948_p0.sdf

Formula	C₃₄H₃₃N₅O
MW	527.67
InChIKey	JCXDXLUPCZFJKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.39
logP	8.1786
PSA	99.08
MR	167.714
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.19703
PM7_Total_Energy_ev	-5846.7273
PM7_Electronic_Energy_ev	-56661.6522
PM7_Dipole_Debye	4.52243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.248
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	562.49
PM7_COSMO_Volue_cubic_ang	644.72
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	8.248
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	2.6746671982987773
OPENEYE_Name	4-[4-[3-[4-(4-aminophenyl)phenyl]-5-(4-piperidylmethoxy)pyrazin-2-yl]phenyl]aniline
SMILES	c1cc(ccc1c2ccc(cc2)N)c3c(nc(cn3)OCC4CCNCC4)c5ccc(cc5)c6ccc(cc6)N
Canonical_SMILES	Nc1ccc(cc1)c1ccc(cc1)c1nc(OCC2CCNCC2)cnc1c1ccc(cc1)c1ccc(cc1)N
InChI	1/C34H33N5O/c35-30-13-9-26(10-14-30)24-1-5-28(6-2-24)33-34(39-32(21-38-33)40-22-23-17-19-37-20-18-23)29-7-3-25(4-8-29)27-11-15-31(36)16-12-27/h1-16,21,23,37H,17-20,22,35-36H2
InChI_3D	1S/C34H33N5O/c35-30-13-9-26(10-14-30)24-1-5-28(6-2-24)33-34(39-32(21-38-33)40-22-23-17-19-37-20-18-23)29-7-3-25(4-8-29)27-11-15-31(36)16-12-27/h1-16,21,23,37H,17-20,22,35-36H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,29,30,31,32,17,34,33,18,19,20,21,22,23,24,25,28,26,27,38,39,37,35,36,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;d9;s10;d11;s12;;s1d2;s3d4;s9d10s18;s11d12s19;s5d6;s7d8;s13d14;s15d16;s22;s23s26;d17;;;s29;s30;s29s30;s33;s17d26;d27s28;s31s32;s24;s25;s28s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s34;s37;s38;s38;s39;s39;/rC:-3.2583,-.8847,0;-2.3887,-2.386,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-2.3885,-.3809,0;-1.5189,-1.8822,0;-.8763,2.5077,0;-1.7395,1.0026,0;-4.9846,-1.8846,0;-4.115,-3.3859,0;-4.342,2.4952,0;-3.4789,4.0003,0;-5.8545,-2.3884,0;-4.9849,-3.8897,0;-5.214,2.9953,0;-4.3509,4.5004,0;1.7348,0,0;-3.254,-1.8847,0;-2.6114,2.5028,0;-4.1193,-2.3859,0;-3.4789,3.0003,0;-1.5143,-.8771,0;-.8675,1.5026,0;-5.859,-3.3935,0;-5.2228,4.0004,0;;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;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.9054,5.7902,0;-6.7243,-3.8947,0;-6.0903,4.4979,0;2.6023,1.5026,0;-3.692,-.6359,0;-2.3887,-2.886,0;-1.7504,3.5078,0;-3.0441,1.2521,0;-2.3906,.1191,0;-1.0863,-2.1329,0;-.4448,2.7602,0;-1.7395,.5026,0;-4.9846,-1.3846,0;-3.6813,-3.6347,0;-4.3399,1.9952,0;-3.0462,4.2509,0;-6.2871,-2.1377,0;-4.9827,-4.3897,0;-5.6456,2.7428,0;-4.3508,5.0004,0;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;3.1052,2.5011,0;2.1052,2.504,0;4.2276,6.1726,0;-7.1577,-3.6453,0;-6.7236,-4.3947,0;-6.5226,4.2467,0;-6.0918,4.9979,0;
Duplicates	CHEMBL5189948_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189948_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189948_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189948_p0.sdf