CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186268_p7 (2528107)

Formula C₂₉H₃₃N₅

MW 451.61

InChIKey YELBNEVEPNGEGQ-FXHSFLKWNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 4.75418

PSA 73.69

MR 145.14

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 442.97812

PM7_Total_Energy_ev -4922.21169

PM7_Electronic_Energy_ev -52599.32033

PM7_Dipole_Debye 25.6465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.811

PM7_LUMO_Energy_ev -6.554

PM7_COSMO_Area_square_ang 414.15

PM7_COSMO_Volue_cubic_ang 592.88

PM7_Electron_Affinity_ev 6.554

PM7_Ionization_Energy_ev 13.811

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -10.1825

PM7_Electronigativity_ev 10.1825

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 14.287351005925313

OPENEYE_Name [1-[[4-[5-(4-cyano-1-naphthyl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methyl]piperidin-1-ium-4-yl]ammonium

SMILES C(#N)c1ccc(c2c1cccc2)c3c(ncn3C)c4c(cc(cc4C)C[NH+]5CCC(CC5)[NH3+])C

Canonical_SMILES N#Cc1ccc(c2c1cccc2)c1n(C)cnc1c1c(C)cc(cc1C)C[N@@H+]1CC[C@H](CC1)[NH3+]

InChI 1/C29H31N5/c1-19-14-21(17-34-12-10-23(31)11-13-34)15-20(2)27(19)28-29(33(3)18-32-28)26-9-8-22(16-30)24-6-4-5-7-25(24)26/h4-9,14-15,18,23H,10-13,17,31H2,1-3H3/p+2/fC29H33N5/h31,34H/q+2

InChI_3D 1S/C29H31N5/c1-19-14-21(17-34-12-10-23(31)11-13-34)15-20(2)27(19)28-29(33(3)18-32-28)26-9-8-22(16-30)24-6-4-5-7-25(24)26/h4-9,14-15,18,23H,10-13,17,31H2,1-3H3/p+2

AuxInfo 1/1/N:26,27,28,2,3,5,6,4,7,21,22,23,24,8,9,1,29,10,17,18,16,11,25,12,13,14,15,19,20,30,34,31,32,33/E:(1,2)(10,11)(12,13)(14,15)(19,20)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;;;s1d4;d5s11;d6s12;d7s13;;d8s9;s8d15;d9s15;s15;s14d19;;;s21;s22;s21s22;s17;s18;;s16;t1;d10s19;s10s20s28;s23s24s29;s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;s34;s33;s34;/rC:-7.6894,2.8506,0;-9.1174,5.4938,0;-8.5891,6.3495,0;-6.1596,3.6702,0;-8.6405,4.6142,0;-7.5839,6.3257,0;-5.6324,4.5267,0;-2.7566,3.9394,0;-1.4312,5.0593,0;-4.8145,8.4802,0;-7.1639,3.7014,0;-7.6393,4.5812,0;-7.1121,5.4376,0;-6.1096,5.4142,0;-3.0636,5.6471,0;-1.7718,4.1135,0;-3.4042,4.7014,0;-2.0754,5.8309,0;-4.197,6.9805,0;-5.1942,6.9057,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.3881,4.5229,0;-1.7366,6.7717,0;-6.5517,8.0619,0;-1.1275,3.3488,0;-8.2148,1.9997,0;-3.9622,7.954,0;-5.5792,7.8289,0;0,2.0104,0;1.1236,-1.3417,0;-9.6172,5.5078,0;-8.8275,6.789,0;-5.9225,3.23,0;-8.9033,4.1889,0;-7.3212,6.7511,0;-5.1326,4.5121,0;-2.926,3.469,0;-.9389,5.1463,0;-4.8526,8.9787,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-4.4774,5.0149,0;-4.2989,4.031,0;-4.8801,4.4337,0;-2.207,6.9411,0;-1.5672,7.2422,0;-1.2662,6.6023,0;-6.6682,7.5756,0;-6.4352,8.5481,0;-7.038,8.1783,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7402,-1.6627,0;1.4446,-1.725,0;.3221,2.3928,0;1.5069,-1.0206,0;

Duplicates CHEMBL5186268_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186268_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186268_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186268_p7.sdf

Formula	C₂₉H₃₃N₅
MW	451.61
InChIKey	YELBNEVEPNGEGQ-FXHSFLKWNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	4.75418
PSA	73.69
MR	145.14
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	442.97812
PM7_Total_Energy_ev	-4922.21169
PM7_Electronic_Energy_ev	-52599.32033
PM7_Dipole_Debye	25.6465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.811
PM7_LUMO_Energy_ev	-6.554
PM7_COSMO_Area_square_ang	414.15
PM7_COSMO_Volue_cubic_ang	592.88
PM7_Electron_Affinity_ev	6.554
PM7_Ionization_Energy_ev	13.811
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-10.1825
PM7_Electronigativity_ev	10.1825
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	14.287351005925313
OPENEYE_Name	[1-[[4-[5-(4-cyano-1-naphthyl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methyl]piperidin-1-ium-4-yl]ammonium
SMILES	C(#N)c1ccc(c2c1cccc2)c3c(ncn3C)c4c(cc(cc4C)C[NH+]5CCC(CC5)[NH3+])C
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)c1n(C)cnc1c1c(C)cc(cc1C)C[N@@H+]1CC[C@H](CC1)[NH3+]
InChI	1/C29H31N5/c1-19-14-21(17-34-12-10-23(31)11-13-34)15-20(2)27(19)28-29(33(3)18-32-28)26-9-8-22(16-30)24-6-4-5-7-25(24)26/h4-9,14-15,18,23H,10-13,17,31H2,1-3H3/p+2/fC29H33N5/h31,34H/q+2
InChI_3D	1S/C29H31N5/c1-19-14-21(17-34-12-10-23(31)11-13-34)15-20(2)27(19)28-29(33(3)18-32-28)26-9-8-22(16-30)24-6-4-5-7-25(24)26/h4-9,14-15,18,23H,10-13,17,31H2,1-3H3/p+2
AuxInfo	1/1/N:26,27,28,2,3,5,6,4,7,21,22,23,24,8,9,1,29,10,17,18,16,11,25,12,13,14,15,19,20,30,34,31,32,33/E:(1,2)(10,11)(12,13)(14,15)(19,20)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;;;s1d4;d5s11;d6s12;d7s13;;d8s9;s8d15;d9s15;s15;s14d19;;;s21;s22;s21s22;s17;s18;;s16;t1;d10s19;s10s20s28;s23s24s29;s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;s34;s33;s34;/rC:-7.6894,2.8506,0;-9.1174,5.4938,0;-8.5891,6.3495,0;-6.1596,3.6702,0;-8.6405,4.6142,0;-7.5839,6.3257,0;-5.6324,4.5267,0;-2.7566,3.9394,0;-1.4312,5.0593,0;-4.8145,8.4802,0;-7.1639,3.7014,0;-7.6393,4.5812,0;-7.1121,5.4376,0;-6.1096,5.4142,0;-3.0636,5.6471,0;-1.7718,4.1135,0;-3.4042,4.7014,0;-2.0754,5.8309,0;-4.197,6.9805,0;-5.1942,6.9057,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.3881,4.5229,0;-1.7366,6.7717,0;-6.5517,8.0619,0;-1.1275,3.3488,0;-8.2148,1.9997,0;-3.9622,7.954,0;-5.5792,7.8289,0;0,2.0104,0;1.1236,-1.3417,0;-9.6172,5.5078,0;-8.8275,6.789,0;-5.9225,3.23,0;-8.9033,4.1889,0;-7.3212,6.7511,0;-5.1326,4.5121,0;-2.926,3.469,0;-.9389,5.1463,0;-4.8526,8.9787,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-4.4774,5.0149,0;-4.2989,4.031,0;-4.8801,4.4337,0;-2.207,6.9411,0;-1.5672,7.2422,0;-1.2662,6.6023,0;-6.6682,7.5756,0;-6.4352,8.5481,0;-7.038,8.1783,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7402,-1.6627,0;1.4446,-1.725,0;.3221,2.3928,0;1.5069,-1.0206,0;
Duplicates	CHEMBL5186268_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186268_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186268_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186268_p7.sdf