CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189948_p7 (2532092)

Formula C₃₄H₃₄N₅O

MW 528.68

InChIKey JCXDXLUPCZFJKO-DCJSCKJHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.39

logP 8.3928

PSA 103.66

MR 168.677

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 237.40315

PM7_Total_Energy_ev -5853.9263

PM7_Electronic_Energy_ev -57131.777

PM7_Dipole_Debye 36.42494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -3.727

PM7_COSMO_Area_square_ang 564.35

PM7_COSMO_Volue_cubic_ang 647.46

PM7_Electron_Affinity_ev 3.727

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 5.655

PM7_Global_Hardness_ev 2.8275

PM7_Global_Softness_ev 0.3536693191865606

PM7_Chemical_Potential_ev -6.5545

PM7_Electronigativity_ev 6.5545

PM7_Back_Donation_Energy_ev -0.706875

PM7_Electrophilicity_ev 7.597076967285588

OPENEYE_Name 4-[4-[3-[4-(4-aminophenyl)phenyl]-5-(piperidin-1-ium-4-ylmethoxy)pyrazin-2-yl]phenyl]aniline

SMILES c1cc(ccc1c2ccc(cc2)N)c3c(nc(cn3)OCC4CC[NH2+]CC4)c5ccc(cc5)c6ccc(cc6)N

Canonical_SMILES Nc1ccc(cc1)c1ccc(cc1)c1nc(OCC2CC[NH2+]CC2)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/p+1/fC34H34N5O/h37H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/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;3.9054,6.2902,0;-7.1577,-3.6453,0;-6.7236,-4.3947,0;-6.5226,4.2467,0;-6.0918,4.9979,0;4.3982,5.8751,0;

Duplicates CHEMBL5189948_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189948_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189948_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189948_p7.sdf

Formula	C₃₄H₃₄N₅O
MW	528.68
InChIKey	JCXDXLUPCZFJKO-DCJSCKJHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.39
logP	8.3928
PSA	103.66
MR	168.677
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	237.40315
PM7_Total_Energy_ev	-5853.9263
PM7_Electronic_Energy_ev	-57131.777
PM7_Dipole_Debye	36.42494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-3.727
PM7_COSMO_Area_square_ang	564.35
PM7_COSMO_Volue_cubic_ang	647.46
PM7_Electron_Affinity_ev	3.727
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	5.655
PM7_Global_Hardness_ev	2.8275
PM7_Global_Softness_ev	0.3536693191865606
PM7_Chemical_Potential_ev	-6.5545
PM7_Electronigativity_ev	6.5545
PM7_Back_Donation_Energy_ev	-0.706875
PM7_Electrophilicity_ev	7.597076967285588
OPENEYE_Name	4-[4-[3-[4-(4-aminophenyl)phenyl]-5-(piperidin-1-ium-4-ylmethoxy)pyrazin-2-yl]phenyl]aniline
SMILES	c1cc(ccc1c2ccc(cc2)N)c3c(nc(cn3)OCC4CC[NH2+]CC4)c5ccc(cc5)c6ccc(cc6)N
Canonical_SMILES	Nc1ccc(cc1)c1ccc(cc1)c1nc(OCC2CC[NH2+]CC2)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/p+1/fC34H34N5O/h37H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/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;3.9054,6.2902,0;-7.1577,-3.6453,0;-6.7236,-4.3947,0;-6.5226,4.2467,0;-6.0918,4.9979,0;4.3982,5.8751,0;
Duplicates	CHEMBL5189948_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189948_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189948_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189948_p7.sdf