CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198192_p7 (2541107)

Formula C₂₇H₃₂N₅

MW 426.58

InChIKey JXHOGFCETRARGE-SZPCNSPWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 4.7087

PSA 38.39

MR 138.691

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 268.16519

PM7_Total_Energy_ev -4670.6388

PM7_Electronic_Energy_ev -47161.32613

PM7_Dipole_Debye 6.95608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.356

PM7_LUMO_Energy_ev -3.357

PM7_COSMO_Area_square_ang 426.72

PM7_COSMO_Volue_cubic_ang 556.52

PM7_Electron_Affinity_ev 3.357

PM7_Ionization_Energy_ev 11.356

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -7.3565

PM7_Electronigativity_ev 7.3565

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 6.765607232154019

OPENEYE_Name 1-[4-(4-benzhydrylpiperazin-4-ium-1-yl)butyl]benzotriazole

SMILES c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCCCn4c5ccccc5nn4

Canonical_SMILES c1ccc(cc1)C(c1ccccc1)[NH+]1CCN(CC1)CCCCn1nnc2c1cccc2

InChI 1/C27H31N5/c1-3-11-23(12-4-1)27(24-13-5-2-6-14-24)31-21-19-30(20-22-31)17-9-10-18-32-26-16-8-7-15-25(26)28-29-32/h1-8,11-16,27H,9-10,17-22H2/p+1/fC27H32N5/h31H/q+1

InChI_3D 1S/C27H31N5/c1-3-11-23(12-4-1)27(24-13-5-2-6-14-24)31-21-19-30(20-22-31)17-9-10-18-32-26-16-8-7-15-25(26)28-29-32/h1-8,11-16,27H,9-10,17-22H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,24,23,9,10,11,12,13,14,26,25,19,20,21,22,15,16,17,18,27,28,29,31,32,30/E:(1,2)(3,4,5,6)(11,12,13,14)(19,20)(21,22)(23,24)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;s19;s20;;s23;s23;s24;s15s16;s17;d28;s18s25s29;s19s20s26;s21s22s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;/rC:2.7864,13.0891,0;7.6856,11.0204,0;3.7774,12.9546,0;2.1699,12.3016,0;7.5512,10.0295,0;6.8982,11.6369,0;;0,1.0058,0;4.1557,12.0233,0;2.5483,11.3704,0;6.6199,9.6511,0;5.9669,11.2586,0;.868,-.4979,0;.868,1.5137,0;3.543,11.2265,0;5.823,10.2638,0;1.736,-.0013,0;1.736,1.0058,0;3.5679,6.8133,0;5.2178,6.2772,0;3.8785,7.7692,0;5.5284,7.2331,0;3.3119,3.2189,0;3.621,4.1699,0;3.0029,2.2678,0;3.93,5.121,0;4.2017,9.6051,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;4.2391,6.072,0;4.8603,7.9838,0;2.5982,13.5523,0;8.1488,11.2086,0;4.0839,13.3497,0;1.6748,12.371,0;7.9462,9.7229,0;6.9675,12.1321,0;-.4327,-.2506,0;-.4337,1.2545,0;4.6512,11.9562,0;2.24,10.9767,0;6.5527,9.1557,0;5.5732,11.5668,0;.8677,-.9979,0;.868,2.0137,0;3.2608,6.4188,0;3.1262,7.0477,0;5.7128,6.2071,0;5.2343,5.7775,0;3.3833,7.8379,0;3.8592,8.2689,0;5.8378,7.6259,0;5.9694,6.9975,0;3.7874,3.0644,0;2.8364,3.3734,0;3.1454,4.3245,0;4.0965,4.0154,0;3.4784,2.1133,0;2.5273,2.4224,0;3.4545,5.2755,0;4.4055,4.9665,0;3.7384,9.417,0;5.2848,8.2479,0;

Duplicates CHEMBL5198192_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198192_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198192_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198192_p7.sdf

Formula	C₂₇H₃₂N₅
MW	426.58
InChIKey	JXHOGFCETRARGE-SZPCNSPWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	4.7087
PSA	38.39
MR	138.691
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	268.16519
PM7_Total_Energy_ev	-4670.6388
PM7_Electronic_Energy_ev	-47161.32613
PM7_Dipole_Debye	6.95608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.356
PM7_LUMO_Energy_ev	-3.357
PM7_COSMO_Area_square_ang	426.72
PM7_COSMO_Volue_cubic_ang	556.52
PM7_Electron_Affinity_ev	3.357
PM7_Ionization_Energy_ev	11.356
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-7.3565
PM7_Electronigativity_ev	7.3565
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	6.765607232154019
OPENEYE_Name	1-[4-(4-benzhydrylpiperazin-4-ium-1-yl)butyl]benzotriazole
SMILES	c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCCCn4c5ccccc5nn4
Canonical_SMILES	c1ccc(cc1)C(c1ccccc1)[NH+]1CCN(CC1)CCCCn1nnc2c1cccc2
InChI	1/C27H31N5/c1-3-11-23(12-4-1)27(24-13-5-2-6-14-24)31-21-19-30(20-22-31)17-9-10-18-32-26-16-8-7-15-25(26)28-29-32/h1-8,11-16,27H,9-10,17-22H2/p+1/fC27H32N5/h31H/q+1
InChI_3D	1S/C27H31N5/c1-3-11-23(12-4-1)27(24-13-5-2-6-14-24)31-21-19-30(20-22-31)17-9-10-18-32-26-16-8-7-15-25(26)28-29-32/h1-8,11-16,27H,9-10,17-22H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,24,23,9,10,11,12,13,14,26,25,19,20,21,22,15,16,17,18,27,28,29,31,32,30/E:(1,2)(3,4,5,6)(11,12,13,14)(19,20)(21,22)(23,24)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;s19;s20;;s23;s23;s24;s15s16;s17;d28;s18s25s29;s19s20s26;s21s22s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;/rC:2.7864,13.0891,0;7.6856,11.0204,0;3.7774,12.9546,0;2.1699,12.3016,0;7.5512,10.0295,0;6.8982,11.6369,0;;0,1.0058,0;4.1557,12.0233,0;2.5483,11.3704,0;6.6199,9.6511,0;5.9669,11.2586,0;.868,-.4979,0;.868,1.5137,0;3.543,11.2265,0;5.823,10.2638,0;1.736,-.0013,0;1.736,1.0058,0;3.5679,6.8133,0;5.2178,6.2772,0;3.8785,7.7692,0;5.5284,7.2331,0;3.3119,3.2189,0;3.621,4.1699,0;3.0029,2.2678,0;3.93,5.121,0;4.2017,9.6051,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;4.2391,6.072,0;4.8603,7.9838,0;2.5982,13.5523,0;8.1488,11.2086,0;4.0839,13.3497,0;1.6748,12.371,0;7.9462,9.7229,0;6.9675,12.1321,0;-.4327,-.2506,0;-.4337,1.2545,0;4.6512,11.9562,0;2.24,10.9767,0;6.5527,9.1557,0;5.5732,11.5668,0;.8677,-.9979,0;.868,2.0137,0;3.2608,6.4188,0;3.1262,7.0477,0;5.7128,6.2071,0;5.2343,5.7775,0;3.3833,7.8379,0;3.8592,8.2689,0;5.8378,7.6259,0;5.9694,6.9975,0;3.7874,3.0644,0;2.8364,3.3734,0;3.1454,4.3245,0;4.0965,4.0154,0;3.4784,2.1133,0;2.5273,2.4224,0;3.4545,5.2755,0;4.4055,4.9665,0;3.7384,9.417,0;5.2848,8.2479,0;
Duplicates	CHEMBL5198192_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198192_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198192_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198192_p7.sdf