CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189037_s0_p7 (2531068)

Formula C₂₆H₃₈N₄O₂

MW 438.61

InChIKey CLWPAPPLOVGZLY-FRMUFSBSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 3

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 3.47

logP 4.151

PSA 41.66

MR 145.718

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 297.19469

PM7_Total_Energy_ev -5026.74904

PM7_Electronic_Energy_ev -50406.65777

PM7_Dipole_Debye 9.76068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.657

PM7_LUMO_Energy_ev -5.793

PM7_COSMO_Area_square_ang 457.49

PM7_COSMO_Volue_cubic_ang 576.36

PM7_Electron_Affinity_ev 5.793

PM7_Ionization_Energy_ev 13.657

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -9.725

PM7_Electronigativity_ev 9.725

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 12.026401958290947

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

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

Canonical_SMILES CCC[N@@H+]1CCN(CC1)c1cccc(c1)[C@H]1C[N@@H+](C)CCN1C(=O)OCc1ccccc1

InChI 1/C26H36N4O2/c1-3-12-28-14-16-29(17-15-28)24-11-7-10-23(19-24)25-20-27(2)13-18-30(25)26(31)32-21-22-8-5-4-6-9-22/h4-11,19,25H,3,12-18,20-21H2,1-2H3/p+2/fC26H38N4O2/h27-28H/q+2

InChI_3D 1S/C26H36N4O2/c1-3-12-28-14-16-29(17-15-28)24-11-7-10-23(19-24)25-20-27(2)13-18-30(25)26(31)32-21-22-8-5-4-6-9-22/h4-11,19,25H,3,12-18,20-21H2,1-2H3/p+2/t25-/m1/s1

AuxInfo 1/1/N:22,23,25,1,2,3,4,6,7,5,8,26,17,18,19,14,15,16,9,20,24,11,10,12,21,13,29,30,27,28,31,32/E:(5,6)(8,9)(14,15)(16,17)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;;;s16;s14;s15;;s10s20;;;s11;s22;s25;s12s14s15;s13s16s21;s17s20s23;s18s19s26;d13;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;/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;;1.7348,0,0;4.229,-4.109,0;4.575,-3.1653,0;0,1.0051,0;1.7348,1.0051,0;2.9462,-2.5681,0;2.6002,-3.5118,0;-1.5486,4.3806,0;5.4546,-1.5217,0;1.5696,-6.3266,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;3.2433,-4.2775,0;3.9353,-2.3902,0;.8674,1.5126,0;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;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.2269,-4.609,0;4.7211,-4.1974,0;5.0069,-3.4172,0;4.8987,-2.7843,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.9455,-2.0681,0;2.4538,-2.481,0;2.2786,-3.8946,0;-1.931,4.0585,0;-1.1662,4.7027,0;-1.8707,4.763,0;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;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;3.7645,-1.9203,0;1.1895,1.895,0;

Duplicates CHEMBL5189037_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189037_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189037_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189037_s0_p7.sdf

Formula	C₂₆H₃₈N₄O₂
MW	438.61
InChIKey	CLWPAPPLOVGZLY-FRMUFSBSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	3
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	3.47
logP	4.151
PSA	41.66
MR	145.718
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	297.19469
PM7_Total_Energy_ev	-5026.74904
PM7_Electronic_Energy_ev	-50406.65777
PM7_Dipole_Debye	9.76068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.657
PM7_LUMO_Energy_ev	-5.793
PM7_COSMO_Area_square_ang	457.49
PM7_COSMO_Volue_cubic_ang	576.36
PM7_Electron_Affinity_ev	5.793
PM7_Ionization_Energy_ev	13.657
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-9.725
PM7_Electronigativity_ev	9.725
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	12.026401958290947
OPENEYE_Name	benzyl (2~{S},4~{S})-4-methyl-2-[3-(4-propylpiperazin-4-ium-1-yl)phenyl]piperazin-4-ium-1-carboxylate
SMILES	c1ccc(cc1)COC(=O)N2CC[NH+](CC2c3cccc(c3)N4CC[NH+](CC4)CCC)C
Canonical_SMILES	CCC[N@@H+]1CCN(CC1)c1cccc(c1)[C@H]1C[N@@H+](C)CCN1C(=O)OCc1ccccc1
InChI	1/C26H36N4O2/c1-3-12-28-14-16-29(17-15-28)24-11-7-10-23(19-24)25-20-27(2)13-18-30(25)26(31)32-21-22-8-5-4-6-9-22/h4-11,19,25H,3,12-18,20-21H2,1-2H3/p+2/fC26H38N4O2/h27-28H/q+2
InChI_3D	1S/C26H36N4O2/c1-3-12-28-14-16-29(17-15-28)24-11-7-10-23(19-24)25-20-27(2)13-18-30(25)26(31)32-21-22-8-5-4-6-9-22/h4-11,19,25H,3,12-18,20-21H2,1-2H3/p+2/t25-/m1/s1
AuxInfo	1/1/N:22,23,25,1,2,3,4,6,7,5,8,26,17,18,19,14,15,16,9,20,24,11,10,12,21,13,29,30,27,28,31,32/E:(5,6)(8,9)(14,15)(16,17)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;;;s16;s14;s15;;s10s20;;;s11;s22;s25;s12s14s15;s13s16s21;s17s20s23;s18s19s26;d13;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;/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;;1.7348,0,0;4.229,-4.109,0;4.575,-3.1653,0;0,1.0051,0;1.7348,1.0051,0;2.9462,-2.5681,0;2.6002,-3.5118,0;-1.5486,4.3806,0;5.4546,-1.5217,0;1.5696,-6.3266,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;3.2433,-4.2775,0;3.9353,-2.3902,0;.8674,1.5126,0;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;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.2269,-4.609,0;4.7211,-4.1974,0;5.0069,-3.4172,0;4.8987,-2.7843,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.9455,-2.0681,0;2.4538,-2.481,0;2.2786,-3.8946,0;-1.931,4.0585,0;-1.1662,4.7027,0;-1.8707,4.763,0;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;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;3.7645,-1.9203,0;1.1895,1.895,0;
Duplicates	CHEMBL5189037_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189037_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189037_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189037_s0_p7.sdf