CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194571_p7 (2537188)

Formula C₂₈H₃₃N₆

MW 453.61

InChIKey KQWXBVOQMYQBBP-AOVVEGEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.45

logP 4.6175

PSA 51.28

MR 144.416

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 283.35572

PM7_Total_Energy_ev -4992.91062

PM7_Electronic_Energy_ev -51474.07271

PM7_Dipole_Debye 8.32235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.077

PM7_LUMO_Energy_ev -3.355

PM7_COSMO_Area_square_ang 450.13

PM7_COSMO_Volue_cubic_ang 587.16

PM7_Electron_Affinity_ev 3.355

PM7_Ionization_Energy_ev 12.077

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -7.716

PM7_Electronigativity_ev 7.716

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 6.826032561339143

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

SMILES c1ccc(cc1)c2nnnn2CCCCN3CC[NH+](CC3)C(c4ccccc4)c5ccccc5

Canonical_SMILES c1ccc(cc1)c1nnnn1CCCCN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

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/p+1/fC28H33N6/h33H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-2.8028,-5.1539,0;-2.6827,5.727,0;2.6159,5.2737,0;-2.0609,-4.4834,0;-2.5988,-6.1329,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;-1.1052,-4.795,0;-1.6432,-6.4445,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;-.8915,-5.7772,0;-1.3875,4.1894,0;1.0784,3.9785,0;.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;-.2601,2.851,0;.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;-3.0049,6.1094,0;2.9983,5.5958,0;-2.165,-3.9943,0;-2.9713,-6.4665,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;-.7343,-4.4598,0;-1.5412,-6.934,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1148,3.1501,0;.4381,5.1405,0;-.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;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL5194571_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194571_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194571_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194571_p7.sdf

Formula	C₂₈H₃₃N₆
MW	453.61
InChIKey	KQWXBVOQMYQBBP-AOVVEGEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.45
logP	4.6175
PSA	51.28
MR	144.416
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	283.35572
PM7_Total_Energy_ev	-4992.91062
PM7_Electronic_Energy_ev	-51474.07271
PM7_Dipole_Debye	8.32235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.077
PM7_LUMO_Energy_ev	-3.355
PM7_COSMO_Area_square_ang	450.13
PM7_COSMO_Volue_cubic_ang	587.16
PM7_Electron_Affinity_ev	3.355
PM7_Ionization_Energy_ev	12.077
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-7.716
PM7_Electronigativity_ev	7.716
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	6.826032561339143
OPENEYE_Name	1-benzhydryl-4-[4-(5-phenyltetrazol-1-yl)butyl]piperazin-1-ium
SMILES	c1ccc(cc1)c2nnnn2CCCCN3CC[NH+](CC3)C(c4ccccc4)c5ccccc5
Canonical_SMILES	c1ccc(cc1)c1nnnn1CCCCN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1
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/p+1/fC28H33N6/h33H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-2.8028,-5.1539,0;-2.6827,5.727,0;2.6159,5.2737,0;-2.0609,-4.4834,0;-2.5988,-6.1329,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;-1.1052,-4.795,0;-1.6432,-6.4445,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;-.8915,-5.7772,0;-1.3875,4.1894,0;1.0784,3.9785,0;.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;-.2601,2.851,0;.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;-3.0049,6.1094,0;2.9983,5.5958,0;-2.165,-3.9943,0;-2.9713,-6.4665,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;-.7343,-4.4598,0;-1.5412,-6.934,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1148,3.1501,0;.4381,5.1405,0;-.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;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL5194571_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194571_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194571_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194571_p7.sdf