CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195003_p7 (2537668)

Formula C₂₅H₃₉N₃O

MW 397.6

InChIKey BLQORMQNBKQQAR-OZWGHNQXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 68

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 2.4058

PSA 55.55

MR 131.219

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 329.2883

PM7_Total_Energy_ev -4435.57863

PM7_Electronic_Energy_ev -42363.21181

PM7_Dipole_Debye 34.81895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.992

PM7_LUMO_Energy_ev -6.659

PM7_COSMO_Area_square_ang 436.88

PM7_COSMO_Volue_cubic_ang 543.28

PM7_Electron_Affinity_ev 6.659

PM7_Ionization_Energy_ev 12.992

PM7_Energy_Gap_ev 6.333

PM7_Global_Hardness_ev 3.1665

PM7_Global_Softness_ev 0.31580609505763463

PM7_Chemical_Potential_ev -9.8255

PM7_Electronigativity_ev 9.8255

PM7_Back_Donation_Energy_ev -0.791625

PM7_Electrophilicity_ev 15.244031304279172

OPENEYE_Name [(1~{S},2~{S})-1-benzyl-3-[4-[(4-~{tert}-butylphenyl)methyl]piperazin-1-ium-1-yl]-2-hydroxy-propyl]ammonium

SMILES c1ccc(cc1)CC(C(C[NH+]2CCN(CC2)Cc3ccc(cc3)C(C)(C)C)O)[NH3+]

Canonical_SMILES O[C@H]([C@H](Cc1ccccc1)[NH3+])C[NH+]1CCN(CC1)Cc1ccc(cc1)C(C)(C)C

InChI 1/C25H37N3O/c1-25(2,3)22-11-9-21(10-12-22)18-27-13-15-28(16-14-27)19-24(29)23(26)17-20-7-5-4-6-8-20/h4-12,23-24,29H,13-19,26H2,1-3H3/p+2/fC25H39N3O/h26,28H/q+2

InChI_3D 1S/C25H37N3O/c1-25(2,3)22-11-9-21(10-12-22)18-27-13-15-28(16-14-27)19-24(29)23(26)17-20-7-5-4-6-8-20/h4-12,23-24,29H,13-19,26H2,1-3H3/p+2/t23-,24-/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,13,14,15,16,20,21,22,10,11,12,23,24,25,28,26,27,29/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;;;s10;s11;;s20;s22s23;s12s17s18s19;s13s14s21;s15s16s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;s28;s29;s27;s28;/rC:-4.1323,7.4478,0;-3.1483,7.6262,0;-4.4753,6.5084,0;-2.5007,6.8574,0;-3.8277,5.7396,0;1.7349,-2.9951,0;-.0001,-2.9951,0;1.7349,-4.0003,0;-.0001,-4.0003,0;-2.8371,5.9102,0;.8674,-2.4976,0;.8674,-4.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.8674,-6.258,0;-.1326,-6.258,0;.8674,-7.258,0;-2.1928,5.1454,0;.8674,-1.4976,0;-.2601,2.851,0;-1.5486,4.3806,0;-.9043,3.6158,0;.8674,-6.258,0;.8674,-.4976,0;.8674,1.5126,0;-.7838,5.0249,0;-1.6691,2.9716,0;-4.4545,7.8302,0;-2.9789,8.0966,0;-4.9676,6.4213,0;-2.0088,6.9466,0;-3.9992,5.27,0;2.1675,-2.7445,0;-.4328,-2.7445,0;2.1686,-4.249,0;-.4338,-4.249,0;-.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;1.8674,-5.758,0;1.8674,-6.758,0;2.3674,-6.258,0;-.1326,-6.758,0;-.1326,-5.758,0;-.6326,-6.258,0;1.3674,-7.258,0;.3674,-7.258,0;.8674,-7.758,0;-1.8104,5.4676,0;-2.5752,4.8233,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;.1223,3.1731,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.1059,5.4073,0;-.4616,4.6425,0;-1.5814,2.4793,0;1.1895,1.895,0;-.4014,5.347,0;

Duplicates CHEMBL5195003_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195003_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195003_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195003_p7.sdf

Formula	C₂₅H₃₉N₃O
MW	397.6
InChIKey	BLQORMQNBKQQAR-OZWGHNQXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	68
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	2.4058
PSA	55.55
MR	131.219
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	329.2883
PM7_Total_Energy_ev	-4435.57863
PM7_Electronic_Energy_ev	-42363.21181
PM7_Dipole_Debye	34.81895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.992
PM7_LUMO_Energy_ev	-6.659
PM7_COSMO_Area_square_ang	436.88
PM7_COSMO_Volue_cubic_ang	543.28
PM7_Electron_Affinity_ev	6.659
PM7_Ionization_Energy_ev	12.992
PM7_Energy_Gap_ev	6.333
PM7_Global_Hardness_ev	3.1665
PM7_Global_Softness_ev	0.31580609505763463
PM7_Chemical_Potential_ev	-9.8255
PM7_Electronigativity_ev	9.8255
PM7_Back_Donation_Energy_ev	-0.791625
PM7_Electrophilicity_ev	15.244031304279172
OPENEYE_Name	[(1~{S},2~{S})-1-benzyl-3-[4-[(4-~{tert}-butylphenyl)methyl]piperazin-1-ium-1-yl]-2-hydroxy-propyl]ammonium
SMILES	c1ccc(cc1)CC(C(C[NH+]2CCN(CC2)Cc3ccc(cc3)C(C)(C)C)O)[NH3+]
Canonical_SMILES	O[C@H]([C@H](Cc1ccccc1)[NH3+])C[NH+]1CCN(CC1)Cc1ccc(cc1)C(C)(C)C
InChI	1/C25H37N3O/c1-25(2,3)22-11-9-21(10-12-22)18-27-13-15-28(16-14-27)19-24(29)23(26)17-20-7-5-4-6-8-20/h4-12,23-24,29H,13-19,26H2,1-3H3/p+2/fC25H39N3O/h26,28H/q+2
InChI_3D	1S/C25H37N3O/c1-25(2,3)22-11-9-21(10-12-22)18-27-13-15-28(16-14-27)19-24(29)23(26)17-20-7-5-4-6-8-20/h4-12,23-24,29H,13-19,26H2,1-3H3/p+2/t23-,24-/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,13,14,15,16,20,21,22,10,11,12,23,24,25,28,26,27,29/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;;;s10;s11;;s20;s22s23;s12s17s18s19;s13s14s21;s15s16s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;s28;s29;s27;s28;/rC:-4.1323,7.4478,0;-3.1483,7.6262,0;-4.4753,6.5084,0;-2.5007,6.8574,0;-3.8277,5.7396,0;1.7349,-2.9951,0;-.0001,-2.9951,0;1.7349,-4.0003,0;-.0001,-4.0003,0;-2.8371,5.9102,0;.8674,-2.4976,0;.8674,-4.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.8674,-6.258,0;-.1326,-6.258,0;.8674,-7.258,0;-2.1928,5.1454,0;.8674,-1.4976,0;-.2601,2.851,0;-1.5486,4.3806,0;-.9043,3.6158,0;.8674,-6.258,0;.8674,-.4976,0;.8674,1.5126,0;-.7838,5.0249,0;-1.6691,2.9716,0;-4.4545,7.8302,0;-2.9789,8.0966,0;-4.9676,6.4213,0;-2.0088,6.9466,0;-3.9992,5.27,0;2.1675,-2.7445,0;-.4328,-2.7445,0;2.1686,-4.249,0;-.4338,-4.249,0;-.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;1.8674,-5.758,0;1.8674,-6.758,0;2.3674,-6.258,0;-.1326,-6.758,0;-.1326,-5.758,0;-.6326,-6.258,0;1.3674,-7.258,0;.3674,-7.258,0;.8674,-7.758,0;-1.8104,5.4676,0;-2.5752,4.8233,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;.1223,3.1731,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.1059,5.4073,0;-.4616,4.6425,0;-1.5814,2.4793,0;1.1895,1.895,0;-.4014,5.347,0;
Duplicates	CHEMBL5195003_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195003_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195003_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195003_p7.sdf