CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198192_p0 (2541106)

Formula C₂₇H₃₁N₅

MW 425.58

InChIKey JXHOGFCETRARGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 4.4945

PSA 37.19

MR 137.728

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.29499

PM7_Total_Energy_ev -4662.88883

PM7_Electronic_Energy_ev -44561.68003

PM7_Dipole_Debye 4.79362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 452.02

PM7_COSMO_Volue_cubic_ang 554.21

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 7.959

PM7_Global_Hardness_ev 3.9795

PM7_Global_Softness_ev 0.25128785023244127

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -0.994875

PM7_Electrophilicity_ev 2.778427723332077

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

SMILES c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCCn4c5ccccc5nn4

Canonical_SMILES c1ccc(cc1)C(c1ccccc1)N1CCN(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

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

AuxInfo 1/0/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)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.5633,13.2245,0;8.9775,8.486,0;7.2346,12.4832,0;5.5845,13.0194,0;8.2362,7.8147,0;8.7724,9.4648,0;;0,1.0058,0;6.9239,11.5272,0;5.2739,12.0634,0;7.2802,8.1254,0;7.8164,9.7754,0;.868,-.4979,0;.868,1.5137,0;5.942,11.3125,0;7.0655,9.1073,0;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;5.4011,9.6481,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;4.2391,6.072,0;4.8603,7.9838,0;6.7178,13.7,0;9.453,8.3315,0;7.7235,12.5879,0;5.2505,13.3915,0;8.3409,7.3258,0;9.1445,9.7988,0;-.4327,-.2506,0;-.4337,1.2545,0;7.2596,11.1566,0;4.7845,11.9609,0;6.9096,7.7897,0;7.7139,10.2648,0;.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;4.9256,9.8027,0;

Duplicates CHEMBL5198192_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198192_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198192_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198192_p0.sdf

Formula	C₂₇H₃₁N₅
MW	425.58
InChIKey	JXHOGFCETRARGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	4.4945
PSA	37.19
MR	137.728
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.29499
PM7_Total_Energy_ev	-4662.88883
PM7_Electronic_Energy_ev	-44561.68003
PM7_Dipole_Debye	4.79362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	452.02
PM7_COSMO_Volue_cubic_ang	554.21
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	7.959
PM7_Global_Hardness_ev	3.9795
PM7_Global_Softness_ev	0.25128785023244127
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-0.994875
PM7_Electrophilicity_ev	2.778427723332077
OPENEYE_Name	1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzotriazole
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCCn4c5ccccc5nn4
Canonical_SMILES	c1ccc(cc1)C(c1ccccc1)N1CCN(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
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
AuxInfo	1/0/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)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.5633,13.2245,0;8.9775,8.486,0;7.2346,12.4832,0;5.5845,13.0194,0;8.2362,7.8147,0;8.7724,9.4648,0;;0,1.0058,0;6.9239,11.5272,0;5.2739,12.0634,0;7.2802,8.1254,0;7.8164,9.7754,0;.868,-.4979,0;.868,1.5137,0;5.942,11.3125,0;7.0655,9.1073,0;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;5.4011,9.6481,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;4.2391,6.072,0;4.8603,7.9838,0;6.7178,13.7,0;9.453,8.3315,0;7.7235,12.5879,0;5.2505,13.3915,0;8.3409,7.3258,0;9.1445,9.7988,0;-.4327,-.2506,0;-.4337,1.2545,0;7.2596,11.1566,0;4.7845,11.9609,0;6.9096,7.7897,0;7.7139,10.2648,0;.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;4.9256,9.8027,0;
Duplicates	CHEMBL5198192_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198192_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198192_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198192_p0.sdf