CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188208_p7 (2530166)

Formula C₂₈H₄₀N₅O₂

MW 478.66

InChIKey FCTITKNILLTUBP-DMEPXQJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.7554

PSA 52.49

MR 156.533

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.64356

PM7_Total_Energy_ev -5493.986

PM7_Electronic_Energy_ev -54725.85881

PM7_Dipole_Debye 17.17011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -3.343

PM7_COSMO_Area_square_ang 500.56

PM7_COSMO_Volue_cubic_ang 605.74

PM7_Electron_Affinity_ev 3.343

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 5.877

PM7_Global_Hardness_ev 2.9385

PM7_Global_Softness_ev 0.3403096818104475

PM7_Chemical_Potential_ev -6.2815

PM7_Electronigativity_ev 6.2815

PM7_Back_Donation_Energy_ev -0.734625

PM7_Electrophilicity_ev 6.713840777607623

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

SMILES c1cc(c2c(c1C)CCC(C2)NC(=O)N3CCN(CC3)c4ccc(cc4)OC)N5CC[NH+](CC5)C

Canonical_SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)N[C@H]1CCc2c(C1)c(ccc2C)N1CC[N@H+](CC1)C

InChI 1/C28H39N5O2/c1-21-4-11-27(32-14-12-30(2)13-15-32)26-20-22(5-10-25(21)26)29-28(34)33-18-16-31(17-19-33)23-6-8-24(35-3)9-7-23/h4,6-9,11,22H,5,10,12-20H2,1-3H3,(H,29,34)/p+1/fC28H40N5O2/h29-30H/q+1

InChI_3D 1S/C28H39N5O2/c1-21-4-11-27(32-14-12-30(2)13-15-32)26-20-22(5-10-25(21)26)29-28(34)33-18-16-31(17-19-33)23-6-8-24(35-3)9-7-23/h4,6-9,11,22H,5,10,12-20H2,1-3H3,(H,29,34)/p+1/t22-/m0/s1

AuxInfo 1/1/N:26,27,28,1,16,3,4,5,6,14,2,23,24,19,20,17,18,21,22,15,9,25,10,12,7,8,11,13,33,32,29,30,31,34,35/E:(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1d7;s3d4;s2d8;s5d6;;s7;s8;s14;;;;;s17;s18;s19;s20;s15s16;s9;;;s10s17s18;s11s19s20;s13s21s22;s23s24s27;s13s25;d13;s12s28;s1;s2;s3;s4;s5;s6;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;s28;s28;s28;s33;s32;/rC:6.5578,3.598,0;5.9114,4.3684,0;-.0001,-1.9951,0;1.7349,-1.9951,0;-.0001,-3.0003,0;1.7349,-3.0003,0;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,-3.508,0;.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;.0014,-5.008,0;.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,-4.508,0;7.0503,3.6841,0;6.0838,4.8378,0;-.4328,-1.7445,0;2.1675,-1.7445,0;-.4338,-3.249,0;2.1686,-3.249,0;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;-.2486,-4.575,0;.2514,-5.441,0;-.4316,-5.258,0;1.7334,3.5126,0;2.5043,7.5803,0;

Duplicates CHEMBL5188208_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188208_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188208_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188208_p7.sdf

Formula	C₂₈H₄₀N₅O₂
MW	478.66
InChIKey	FCTITKNILLTUBP-DMEPXQJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.7554
PSA	52.49
MR	156.533
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.64356
PM7_Total_Energy_ev	-5493.986
PM7_Electronic_Energy_ev	-54725.85881
PM7_Dipole_Debye	17.17011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-3.343
PM7_COSMO_Area_square_ang	500.56
PM7_COSMO_Volue_cubic_ang	605.74
PM7_Electron_Affinity_ev	3.343
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	5.877
PM7_Global_Hardness_ev	2.9385
PM7_Global_Softness_ev	0.3403096818104475
PM7_Chemical_Potential_ev	-6.2815
PM7_Electronigativity_ev	6.2815
PM7_Back_Donation_Energy_ev	-0.734625
PM7_Electrophilicity_ev	6.713840777607623
OPENEYE_Name	4-(4-methoxyphenyl)-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]piperazine-1-carboxamide
SMILES	c1cc(c2c(c1C)CCC(C2)NC(=O)N3CCN(CC3)c4ccc(cc4)OC)N5CC[NH+](CC5)C
Canonical_SMILES	COc1ccc(cc1)N1CCN(CC1)C(=O)N[C@H]1CCc2c(C1)c(ccc2C)N1CC[N@H+](CC1)C
InChI	1/C28H39N5O2/c1-21-4-11-27(32-14-12-30(2)13-15-32)26-20-22(5-10-25(21)26)29-28(34)33-18-16-31(17-19-33)23-6-8-24(35-3)9-7-23/h4,6-9,11,22H,5,10,12-20H2,1-3H3,(H,29,34)/p+1/fC28H40N5O2/h29-30H/q+1
InChI_3D	1S/C28H39N5O2/c1-21-4-11-27(32-14-12-30(2)13-15-32)26-20-22(5-10-25(21)26)29-28(34)33-18-16-31(17-19-33)23-6-8-24(35-3)9-7-23/h4,6-9,11,22H,5,10,12-20H2,1-3H3,(H,29,34)/p+1/t22-/m0/s1
AuxInfo	1/1/N:26,27,28,1,16,3,4,5,6,14,2,23,24,19,20,17,18,21,22,15,9,25,10,12,7,8,11,13,33,32,29,30,31,34,35/E:(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1d7;s3d4;s2d8;s5d6;;s7;s8;s14;;;;;s17;s18;s19;s20;s15s16;s9;;;s10s17s18;s11s19s20;s13s21s22;s23s24s27;s13s25;d13;s12s28;s1;s2;s3;s4;s5;s6;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;s28;s28;s28;s33;s32;/rC:6.5578,3.598,0;5.9114,4.3684,0;-.0001,-1.9951,0;1.7349,-1.9951,0;-.0001,-3.0003,0;1.7349,-3.0003,0;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,-3.508,0;.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;.0014,-5.008,0;.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,-4.508,0;7.0503,3.6841,0;6.0838,4.8378,0;-.4328,-1.7445,0;2.1675,-1.7445,0;-.4338,-3.249,0;2.1686,-3.249,0;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;-.2486,-4.575,0;.2514,-5.441,0;-.4316,-5.258,0;1.7334,3.5126,0;2.5043,7.5803,0;
Duplicates	CHEMBL5188208_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188208_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188208_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188208_p7.sdf