CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186259_p7 (2528097)

Formula C₂₇H₃₈N₅O

MW 448.63

InChIKey LXAWKUQBDOMNFO-JKHMTJIONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.7468

PSA 43.26

MR 150.041

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.93128

PM7_Total_Energy_ev -5049.17631

PM7_Electronic_Energy_ev -50277.05805

PM7_Dipole_Debye 15.1235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.633

PM7_LUMO_Energy_ev -3.354

PM7_COSMO_Area_square_ang 471.11

PM7_COSMO_Volue_cubic_ang 574.07

PM7_Electron_Affinity_ev 3.354

PM7_Ionization_Energy_ev 9.633

PM7_Energy_Gap_ev 6.279

PM7_Global_Hardness_ev 3.1395

PM7_Global_Softness_ev 0.3185220576524924

PM7_Chemical_Potential_ev -6.4935

PM7_Electronigativity_ev 6.4935

PM7_Back_Donation_Energy_ev -0.784875

PM7_Electrophilicity_ev 6.7153276397515524

OPENEYE_Name ~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]-4-phenyl-piperazine-1-carboxamide

SMILES c1ccc(cc1)N2CCN(CC2)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3

Canonical_SMILES C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)N1CCN(CC1)c1ccccc1)C

InChI 1/C27H37N5O/c1-21-8-11-26(31-14-12-29(2)13-15-31)25-20-22(9-10-24(21)25)28-27(33)32-18-16-30(17-19-32)23-6-4-3-5-7-23/h3-8,11,22H,9-10,12-20H2,1-2H3,(H,28,33)/p+1/fC27H38N5O/h28-29H/q+1

InChI_3D 1S/C27H37N5O/c1-21-8-11-26(31-14-12-29(2)13-15-31)25-20-22(9-10-24(21)25)28-27(33)32-18-16-30(17-19-32)23-6-4-3-5-7-23/h3-8,11,22H,9-10,12-20H2,1-2H3,(H,28,33)/p+1/t22-/m0/s1

AuxInfo 1/1/N:26,27,1,2,3,5,6,4,16,14,7,23,24,19,20,17,18,21,22,15,10,25,11,8,9,12,13,32,31,28,29,30,33/E:(4,5)(6,7)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d8;d5s6;s7d9;;s8;s9;s14;;;;;s17;s18;s19;s20;s15s16;s10;;s11s17s18;s12s19s20;s13s21s22;s23s24s27;s13s25;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s32;s31;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;6.5578,3.598,0;-.0001,-2.0053,0;1.7349,-2.0053,0;5.9114,4.3684,0;5.227,2.4815,0;4.5816,3.2528,0;6.2129,2.6588,0;.8674,-1.4976,0;4.9201,4.1996,0;.8674,2.5126,0;4.8837,1.5422,0;3.593,3.0847,0;3.8944,1.3663,0;;1.7348,0,0;2.811,5.364,0;4.14,6.479,0;0,1.0051,0;1.7348,1.0051,0;2.165,6.134,0;3.494,7.249,0;3.249,2.1376,0;6.8558,1.8929,0;.7794,7.381,0;.8674,-.4976,0;3.7953,5.5403,0;.8674,1.5126,0;2.5033,7.0803,0;1.7334,3.0126,0;.0014,3.0126,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;7.0503,3.6841,0;-.4338,-1.7566,0;2.1686,-1.7566,0;6.0838,4.8378,0;4.884,1.0422,0;5.3761,1.4552,0;3.5949,3.5847,0;3.1007,3.1724,0;3.4613,1.1165,0;4.0656,.8965,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.9829,4.8945,0;2.3782,5.1136,0;4.4618,6.8617,0;4.5726,6.2282,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.8443,5.7504,0;1.7311,6.3824,0;3.3249,7.7195,0;3.9275,7.4981,0;2.9273,1.7548,0;6.4729,1.5714,0;7.2388,2.2144,0;7.1773,1.51,0;.6934,6.8884,0;.8653,7.8735,0;.2868,7.4669,0;1.7334,3.5126,0;2.5043,7.5803,0;

Duplicates CHEMBL5186259_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186259_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186259_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186259_p7.sdf

Formula	C₂₇H₃₈N₅O
MW	448.63
InChIKey	LXAWKUQBDOMNFO-JKHMTJIONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.7468
PSA	43.26
MR	150.041
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.93128
PM7_Total_Energy_ev	-5049.17631
PM7_Electronic_Energy_ev	-50277.05805
PM7_Dipole_Debye	15.1235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.633
PM7_LUMO_Energy_ev	-3.354
PM7_COSMO_Area_square_ang	471.11
PM7_COSMO_Volue_cubic_ang	574.07
PM7_Electron_Affinity_ev	3.354
PM7_Ionization_Energy_ev	9.633
PM7_Energy_Gap_ev	6.279
PM7_Global_Hardness_ev	3.1395
PM7_Global_Softness_ev	0.3185220576524924
PM7_Chemical_Potential_ev	-6.4935
PM7_Electronigativity_ev	6.4935
PM7_Back_Donation_Energy_ev	-0.784875
PM7_Electrophilicity_ev	6.7153276397515524
OPENEYE_Name	~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]-4-phenyl-piperazine-1-carboxamide
SMILES	c1ccc(cc1)N2CCN(CC2)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)N1CCN(CC1)c1ccccc1)C
InChI	1/C27H37N5O/c1-21-8-11-26(31-14-12-29(2)13-15-31)25-20-22(9-10-24(21)25)28-27(33)32-18-16-30(17-19-32)23-6-4-3-5-7-23/h3-8,11,22H,9-10,12-20H2,1-2H3,(H,28,33)/p+1/fC27H38N5O/h28-29H/q+1
InChI_3D	1S/C27H37N5O/c1-21-8-11-26(31-14-12-29(2)13-15-31)25-20-22(9-10-24(21)25)28-27(33)32-18-16-30(17-19-32)23-6-4-3-5-7-23/h3-8,11,22H,9-10,12-20H2,1-2H3,(H,28,33)/p+1/t22-/m0/s1
AuxInfo	1/1/N:26,27,1,2,3,5,6,4,16,14,7,23,24,19,20,17,18,21,22,15,10,25,11,8,9,12,13,32,31,28,29,30,33/E:(4,5)(6,7)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d8;d5s6;s7d9;;s8;s9;s14;;;;;s17;s18;s19;s20;s15s16;s10;;s11s17s18;s12s19s20;s13s21s22;s23s24s27;s13s25;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s32;s31;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;6.5578,3.598,0;-.0001,-2.0053,0;1.7349,-2.0053,0;5.9114,4.3684,0;5.227,2.4815,0;4.5816,3.2528,0;6.2129,2.6588,0;.8674,-1.4976,0;4.9201,4.1996,0;.8674,2.5126,0;4.8837,1.5422,0;3.593,3.0847,0;3.8944,1.3663,0;;1.7348,0,0;2.811,5.364,0;4.14,6.479,0;0,1.0051,0;1.7348,1.0051,0;2.165,6.134,0;3.494,7.249,0;3.249,2.1376,0;6.8558,1.8929,0;.7794,7.381,0;.8674,-.4976,0;3.7953,5.5403,0;.8674,1.5126,0;2.5033,7.0803,0;1.7334,3.0126,0;.0014,3.0126,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;7.0503,3.6841,0;-.4338,-1.7566,0;2.1686,-1.7566,0;6.0838,4.8378,0;4.884,1.0422,0;5.3761,1.4552,0;3.5949,3.5847,0;3.1007,3.1724,0;3.4613,1.1165,0;4.0656,.8965,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.9829,4.8945,0;2.3782,5.1136,0;4.4618,6.8617,0;4.5726,6.2282,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.8443,5.7504,0;1.7311,6.3824,0;3.3249,7.7195,0;3.9275,7.4981,0;2.9273,1.7548,0;6.4729,1.5714,0;7.2388,2.2144,0;7.1773,1.51,0;.6934,6.8884,0;.8653,7.8735,0;.2868,7.4669,0;1.7334,3.5126,0;2.5043,7.5803,0;
Duplicates	CHEMBL5186259_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186259_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186259_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186259_p7.sdf