CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194571_p0 (2537187)

Formula C₂₈H₃₂N₆

MW 452.6

InChIKey KQWXBVOQMYQBBP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.45

logP 4.4033

PSA 50.08

MR 143.453

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.83113

PM7_Total_Energy_ev -4985.09447

PM7_Electronic_Energy_ev -50117.25763

PM7_Dipole_Debye 7.13553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 455.18

PM7_COSMO_Volue_cubic_ang 591.79

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 2.752266039137974

OPENEYE_Name 1-benzhydryl-4-[4-(5-phenyltetrazol-1-yl)butyl]piperazine

SMILES c1ccc(cc1)c2nnnn2CCCCN3CCN(CC3)C(c4ccccc4)c5ccccc5

Canonical_SMILES c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCCCn1nnnc1c1ccccc1

InChI 1/C28H32N6/c1-4-12-24(13-5-1)27(25-14-6-2-7-15-25)33-22-20-32(21-23-33)18-10-11-19-34-28(29-30-31-34)26-16-8-3-9-17-26/h1-9,12-17,27H,10-11,18-23H2

InChI_3D 1S/C28H32N6/c1-4-12-24(13-5-1)27(25-14-6-2-7-15-25)33-22-20-32(21-23-33)18-10-11-19-34-28(29-30-31-34)26-16-8-3-9-17-26/h1-9,12-17,27H,10-11,18-23H2

AuxInfo 1/0/N:2,3,1,6,7,8,9,4,5,25,24,12,13,14,15,10,11,27,26,20,21,22,23,17,18,16,28,19,29,30,31,33,34,32/E:(1,2)(4,5,6,7)(8,9)(12,13,14,15)(16,17)(20,21)(22,23)(24,25)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;;;s20;s21;;s24;s24;s25;s17s18;d19;s29;d30;s19s26s31;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:-2.8028,-5.1539,0;.8674,7.023,0;4.6278,3.2626,0;-2.0609,-4.4834,0;-2.5988,-6.1329,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;-1.1052,-4.795,0;-1.6432,-6.4445,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;-.8915,-5.7772,0;.8674,5.0126,0;2.6174,3.2626,0;.0592,-6.0873,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.4976,0;.8674,-2.4976,0;.8674,-4.4976,0;.8674,-1.4976,0;.8674,3.2626,0;.3642,-7.0396,0;1.3657,-7.0412,0;1.679,-6.0897,0;.8674,-5.4976,0;.8674,-.4976,0;.8674,1.5126,0;-3.2782,-4.9988,0;.8674,7.523,0;5.1278,3.2626,0;-2.165,-3.9943,0;-2.9713,-6.4665,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;-.7343,-4.4598,0;-1.5412,-6.934,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8764,1.9614,0;2.8764,4.5638,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-3.4976,0;.3674,-3.4976,0;.3674,-2.4976,0;1.3674,-2.4976,0;1.3674,-4.4976,0;.3674,-4.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;

Duplicates CHEMBL5194571_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194571_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194571_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194571_p0.sdf

Formula	C₂₈H₃₂N₆
MW	452.6
InChIKey	KQWXBVOQMYQBBP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.45
logP	4.4033
PSA	50.08
MR	143.453
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.83113
PM7_Total_Energy_ev	-4985.09447
PM7_Electronic_Energy_ev	-50117.25763
PM7_Dipole_Debye	7.13553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	455.18
PM7_COSMO_Volue_cubic_ang	591.79
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	2.752266039137974
OPENEYE_Name	1-benzhydryl-4-[4-(5-phenyltetrazol-1-yl)butyl]piperazine
SMILES	c1ccc(cc1)c2nnnn2CCCCN3CCN(CC3)C(c4ccccc4)c5ccccc5
Canonical_SMILES	c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCCCn1nnnc1c1ccccc1
InChI	1/C28H32N6/c1-4-12-24(13-5-1)27(25-14-6-2-7-15-25)33-22-20-32(21-23-33)18-10-11-19-34-28(29-30-31-34)26-16-8-3-9-17-26/h1-9,12-17,27H,10-11,18-23H2
InChI_3D	1S/C28H32N6/c1-4-12-24(13-5-1)27(25-14-6-2-7-15-25)33-22-20-32(21-23-33)18-10-11-19-34-28(29-30-31-34)26-16-8-3-9-17-26/h1-9,12-17,27H,10-11,18-23H2
AuxInfo	1/0/N:2,3,1,6,7,8,9,4,5,25,24,12,13,14,15,10,11,27,26,20,21,22,23,17,18,16,28,19,29,30,31,33,34,32/E:(1,2)(4,5,6,7)(8,9)(12,13,14,15)(16,17)(20,21)(22,23)(24,25)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;;;s20;s21;;s24;s24;s25;s17s18;d19;s29;d30;s19s26s31;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:-2.8028,-5.1539,0;.8674,7.023,0;4.6278,3.2626,0;-2.0609,-4.4834,0;-2.5988,-6.1329,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;-1.1052,-4.795,0;-1.6432,-6.4445,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;-.8915,-5.7772,0;.8674,5.0126,0;2.6174,3.2626,0;.0592,-6.0873,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.4976,0;.8674,-2.4976,0;.8674,-4.4976,0;.8674,-1.4976,0;.8674,3.2626,0;.3642,-7.0396,0;1.3657,-7.0412,0;1.679,-6.0897,0;.8674,-5.4976,0;.8674,-.4976,0;.8674,1.5126,0;-3.2782,-4.9988,0;.8674,7.523,0;5.1278,3.2626,0;-2.165,-3.9943,0;-2.9713,-6.4665,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;-.7343,-4.4598,0;-1.5412,-6.934,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8764,1.9614,0;2.8764,4.5638,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-3.4976,0;.3674,-3.4976,0;.3674,-2.4976,0;1.3674,-2.4976,0;1.3674,-4.4976,0;.3674,-4.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;
Duplicates	CHEMBL5194571_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194571_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194571_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194571_p0.sdf