CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185602_s0_p7 (2527397)

Formula C₂₈H₄₀N₄O₂

MW 464.65

InChIKey XNPKGZXYOLQKNS-PIXJEVPMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 2

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 4.12

logP 4.6836

PSA 41.66

MR 153.218

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 297.24167

PM7_Total_Energy_ev -5299.52973

PM7_Electronic_Energy_ev -55278.00885

PM7_Dipole_Debye 9.81737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.427

PM7_LUMO_Energy_ev -5.752

PM7_COSMO_Area_square_ang 469.36

PM7_COSMO_Volue_cubic_ang 608

PM7_Electron_Affinity_ev 5.752

PM7_Ionization_Energy_ev 13.427

PM7_Energy_Gap_ev 7.675

PM7_Global_Hardness_ev 3.8375

PM7_Global_Softness_ev 0.26058631921824105

PM7_Chemical_Potential_ev -9.5895

PM7_Electronigativity_ev 9.5895

PM7_Back_Donation_Energy_ev -0.959375

PM7_Electrophilicity_ev 11.981564853420196

OPENEYE_Name benzyl (2~{R},4~{R})-2-[3-(4-cyclopentylpiperazin-4-ium-1-yl)phenyl]-4-methyl-piperazin-4-ium-1-carboxylate

SMILES c1ccc(cc1)COC(=O)N2CC[NH+](CC2c3cccc(c3)N4CC[NH+](CC4)C5CCCC5)C

Canonical_SMILES C[N@@H+]1CCN([C@@H](C1)c1cccc(c1)N1CC[N@H+](CC1)C1CCCC1)C(=O)OCc1ccccc1

InChI 1/C28H38N4O2/c1-29-14-19-32(28(33)34-22-23-8-3-2-4-9-23)27(21-29)24-10-7-13-26(20-24)31-17-15-30(16-18-31)25-11-5-6-12-25/h2-4,7-10,13,20,25,27H,5-6,11-12,14-19,21-22H2,1H3/p+2/fC28H40N4O2/h29-30H/q+2

InChI_3D 1S/C28H38N4O2/c1-29-14-19-32(28(33)34-22-23-8-3-2-4-9-23)27(21-29)24-10-7-13-26(20-24)31-17-15-30(16-18-31)25-11-5-6-12-25/h2-4,7-10,13,20,25,27H,5-6,11-12,14-19,21-22H2,1H3/p+2/t27-/m0/s1

AuxInfo 1/1/N:27,1,2,3,14,15,4,6,7,5,16,17,8,23,21,22,18,19,20,9,24,28,11,10,26,12,25,13,32,31,29,30,33,34/E:(3,4)(5,6)(8,9)(11,12)(15,16)(17,18)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;s14;s14;s15;;;;s18;s19;s20;;s10s24;s16s17;;s11;s12s18s19;s13s20s25;s21s22s26;s23s24s27;d13;s13s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s31;s32;/rC:.5332,-9.153,0;1.519,-8.9846,0;-.11,-8.3873,0;-.0001,-3.0105,0;.8674,-3.508,0;1.865,-8.0408,0;.2361,-7.4435,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,-3.0105,0;1.2253,-7.2655,0;.8674,-1.4976,0;2.899,-5.2164,0;.2906,4.372,0;-.7105,4.4067,0;.5691,3.4101,0;-1.0519,3.4621,0;;1.7348,0,0;4.229,-4.109,0;0,1.0051,0;1.7348,1.0051,0;4.575,-3.1653,0;2.9462,-2.5681,0;2.6002,-3.5118,0;-.2601,2.851,0;5.4546,-1.5217,0;1.5696,-6.3266,0;.8674,-.4976,0;3.2433,-4.2775,0;.8674,1.5126,0;3.9353,-2.3902,0;3.54,-5.984,0;1.9138,-5.3877,0;.3611,-9.6224,0;1.8389,-9.3688,0;-.6025,-8.4736,0;-.4328,-3.2611,0;.8674,-4.008,0;2.3579,-7.9566,0;-.0856,-7.0607,0;-.4338,-1.7566,0;2.1686,-1.7566,0;.2552,4.8708,0;.7828,4.4597,0;-1.1958,4.5269,0;-.6413,4.9019,0;1.0323,3.5982,0;.8041,2.9688,0;-1.3149,3.0368,0;-1.5021,3.6797,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.2269,-4.609,0;4.7211,-4.1974,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.0069,-3.4172,0;4.8987,-2.7843,0;2.9455,-2.0681,0;2.4538,-2.481,0;2.2786,-3.8946,0;-.606,2.49,0;5.2064,-1.0877,0;5.7027,-1.9558,0;5.8887,-1.2736,0;2.039,-6.4987,0;1.1001,-6.1545,0;1.1895,1.895,0;3.7645,-1.9203,0;

Duplicates CHEMBL5185602_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185602_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185602_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185602_s0_p7.sdf

Formula	C₂₈H₄₀N₄O₂
MW	464.65
InChIKey	XNPKGZXYOLQKNS-PIXJEVPMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	2
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	4.12
logP	4.6836
PSA	41.66
MR	153.218
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	297.24167
PM7_Total_Energy_ev	-5299.52973
PM7_Electronic_Energy_ev	-55278.00885
PM7_Dipole_Debye	9.81737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.427
PM7_LUMO_Energy_ev	-5.752
PM7_COSMO_Area_square_ang	469.36
PM7_COSMO_Volue_cubic_ang	608
PM7_Electron_Affinity_ev	5.752
PM7_Ionization_Energy_ev	13.427
PM7_Energy_Gap_ev	7.675
PM7_Global_Hardness_ev	3.8375
PM7_Global_Softness_ev	0.26058631921824105
PM7_Chemical_Potential_ev	-9.5895
PM7_Electronigativity_ev	9.5895
PM7_Back_Donation_Energy_ev	-0.959375
PM7_Electrophilicity_ev	11.981564853420196
OPENEYE_Name	benzyl (2~{R},4~{R})-2-[3-(4-cyclopentylpiperazin-4-ium-1-yl)phenyl]-4-methyl-piperazin-4-ium-1-carboxylate
SMILES	c1ccc(cc1)COC(=O)N2CC[NH+](CC2c3cccc(c3)N4CC[NH+](CC4)C5CCCC5)C
Canonical_SMILES	C[N@@H+]1CCN([C@@H](C1)c1cccc(c1)N1CC[N@H+](CC1)C1CCCC1)C(=O)OCc1ccccc1
InChI	1/C28H38N4O2/c1-29-14-19-32(28(33)34-22-23-8-3-2-4-9-23)27(21-29)24-10-7-13-26(20-24)31-17-15-30(16-18-31)25-11-5-6-12-25/h2-4,7-10,13,20,25,27H,5-6,11-12,14-19,21-22H2,1H3/p+2/fC28H40N4O2/h29-30H/q+2
InChI_3D	1S/C28H38N4O2/c1-29-14-19-32(28(33)34-22-23-8-3-2-4-9-23)27(21-29)24-10-7-13-26(20-24)31-17-15-30(16-18-31)25-11-5-6-12-25/h2-4,7-10,13,20,25,27H,5-6,11-12,14-19,21-22H2,1H3/p+2/t27-/m0/s1
AuxInfo	1/1/N:27,1,2,3,14,15,4,6,7,5,16,17,8,23,21,22,18,19,20,9,24,28,11,10,26,12,25,13,32,31,29,30,33,34/E:(3,4)(5,6)(8,9)(11,12)(15,16)(17,18)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;s14;s14;s15;;;;s18;s19;s20;;s10s24;s16s17;;s11;s12s18s19;s13s20s25;s21s22s26;s23s24s27;d13;s13s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s31;s32;/rC:.5332,-9.153,0;1.519,-8.9846,0;-.11,-8.3873,0;-.0001,-3.0105,0;.8674,-3.508,0;1.865,-8.0408,0;.2361,-7.4435,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,-3.0105,0;1.2253,-7.2655,0;.8674,-1.4976,0;2.899,-5.2164,0;.2906,4.372,0;-.7105,4.4067,0;.5691,3.4101,0;-1.0519,3.4621,0;;1.7348,0,0;4.229,-4.109,0;0,1.0051,0;1.7348,1.0051,0;4.575,-3.1653,0;2.9462,-2.5681,0;2.6002,-3.5118,0;-.2601,2.851,0;5.4546,-1.5217,0;1.5696,-6.3266,0;.8674,-.4976,0;3.2433,-4.2775,0;.8674,1.5126,0;3.9353,-2.3902,0;3.54,-5.984,0;1.9138,-5.3877,0;.3611,-9.6224,0;1.8389,-9.3688,0;-.6025,-8.4736,0;-.4328,-3.2611,0;.8674,-4.008,0;2.3579,-7.9566,0;-.0856,-7.0607,0;-.4338,-1.7566,0;2.1686,-1.7566,0;.2552,4.8708,0;.7828,4.4597,0;-1.1958,4.5269,0;-.6413,4.9019,0;1.0323,3.5982,0;.8041,2.9688,0;-1.3149,3.0368,0;-1.5021,3.6797,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.2269,-4.609,0;4.7211,-4.1974,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.0069,-3.4172,0;4.8987,-2.7843,0;2.9455,-2.0681,0;2.4538,-2.481,0;2.2786,-3.8946,0;-.606,2.49,0;5.2064,-1.0877,0;5.7027,-1.9558,0;5.8887,-1.2736,0;2.039,-6.4987,0;1.1001,-6.1545,0;1.1895,1.895,0;3.7645,-1.9203,0;
Duplicates	CHEMBL5185602_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185602_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185602_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185602_s0_p7.sdf