CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194286_p0 (2536886)

Formula C₂₈H₃₂N₄

MW 424.59

InChIKey RUUSHQRTAFZCNA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.53

logP 5.0995

PSA 24.3

MR 139.933

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.64747

PM7_Total_Energy_ev -4613.45652

PM7_Electronic_Energy_ev -44415.04103

PM7_Dipole_Debye 2.00171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 455.64

PM7_COSMO_Volue_cubic_ang 558.24

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 2.397811360067641

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

SMILES c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCCn4c5ccccc5cn4

Canonical_SMILES c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCCCn1ncc2c1cccc2

InChI 1/C28H32N4/c1-3-11-24(12-4-1)28(25-13-5-2-6-14-25)31-21-19-30(20-22-31)17-9-10-18-32-27-16-8-7-15-26(27)23-29-32/h1-8,11-16,23,28H,9-10,17-22H2

InChI_3D 1S/C28H32N4/c1-3-11-24(12-4-1)28(25-13-5-2-6-14-25)31-21-19-30(20-22-31)17-9-10-18-32-27-16-8-7-15-26(27)23-29-32/h1-8,11-16,23,28H,9-10,17-22H2

AuxInfo 1/0/N:1,2,4,5,6,7,3,8,25,24,10,11,12,13,9,14,27,26,20,21,22,23,15,17,18,16,19,28,29,31,32,30/E:(1,2)(3,4,5,6)(11,12,13,14)(19,20)(21,22)(24,25)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;d9s15;d10s11;d12s13;d14s16;;;s20;s21;;s24;s24;s25;s17s18;d15;s19s26s29;s20s21s27;s22s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/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;.868,-.4979,0;6.9239,11.5272,0;5.2739,12.0634,0;7.2802,8.1254,0;7.8164,9.7754,0;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;5.942,11.3125,0;7.0655,9.1073,0;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;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;-.4327,-.2506,0;7.7235,12.5879,0;5.2505,13.3915,0;8.3409,7.3258,0;9.1445,9.7988,0;-.4337,1.2545,0;.8677,-.9979,0;7.2596,11.1566,0;4.7845,11.9609,0;6.9096,7.7897,0;7.7139,10.2648,0;.868,2.0137,0;2.8483,-.7881,0;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 CHEMBL5194286_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194286_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194286_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194286_p0.sdf

Formula	C₂₈H₃₂N₄
MW	424.59
InChIKey	RUUSHQRTAFZCNA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.53
logP	5.0995
PSA	24.3
MR	139.933
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.64747
PM7_Total_Energy_ev	-4613.45652
PM7_Electronic_Energy_ev	-44415.04103
PM7_Dipole_Debye	2.00171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	455.64
PM7_COSMO_Volue_cubic_ang	558.24
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	2.397811360067641
OPENEYE_Name	1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indazole
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCCn4c5ccccc5cn4
Canonical_SMILES	c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCCCn1ncc2c1cccc2
InChI	1/C28H32N4/c1-3-11-24(12-4-1)28(25-13-5-2-6-14-25)31-21-19-30(20-22-31)17-9-10-18-32-27-16-8-7-15-26(27)23-29-32/h1-8,11-16,23,28H,9-10,17-22H2
InChI_3D	1S/C28H32N4/c1-3-11-24(12-4-1)28(25-13-5-2-6-14-25)31-21-19-30(20-22-31)17-9-10-18-32-27-16-8-7-15-26(27)23-29-32/h1-8,11-16,23,28H,9-10,17-22H2
AuxInfo	1/0/N:1,2,4,5,6,7,3,8,25,24,10,11,12,13,9,14,27,26,20,21,22,23,15,17,18,16,19,28,29,31,32,30/E:(1,2)(3,4,5,6)(11,12,13,14)(19,20)(21,22)(24,25)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;d9s15;d10s11;d12s13;d14s16;;;s20;s21;;s24;s24;s25;s17s18;d15;s19s26s29;s20s21s27;s22s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/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;.868,-.4979,0;6.9239,11.5272,0;5.2739,12.0634,0;7.2802,8.1254,0;7.8164,9.7754,0;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;5.942,11.3125,0;7.0655,9.1073,0;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;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;-.4327,-.2506,0;7.7235,12.5879,0;5.2505,13.3915,0;8.3409,7.3258,0;9.1445,9.7988,0;-.4337,1.2545,0;.8677,-.9979,0;7.2596,11.1566,0;4.7845,11.9609,0;6.9096,7.7897,0;7.7139,10.2648,0;.868,2.0137,0;2.8483,-.7881,0;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	CHEMBL5194286_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194286_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194286_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194286_p0.sdf