CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195640_p7 (2538376)

Formula C₂₈H₃₄N₄O₆

MW 522.6

InChIKey JZZKQUSJVGBXQN-OHWBJSLENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.22

logP 0.8144

PSA 105.48

MR 156.089

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.88888

PM7_Total_Energy_ev -6401.34967

PM7_Electronic_Energy_ev -63257.5

PM7_Dipole_Debye 2.24092

PM7_Point_Group C2

PM7_HOMO_Energy_ev -14.651

PM7_LUMO_Energy_ev -7.362

PM7_COSMO_Area_square_ang 482.25

PM7_COSMO_Volue_cubic_ang 606.13

PM7_Electron_Affinity_ev 7.362

PM7_Ionization_Energy_ev 14.651

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -11.0065

PM7_Electronigativity_ev 11.0065

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 16.619981101660034

OPENEYE_Name 6,13-bis(3-morpholin-4-ium-4-ylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

SMILES c1cc2c3c4c1C(=O)N(C(=O)c4ccc3C(=O)N(C2=O)CCC[NH+]5CCOCC5)CCC[NH+]6CCOCC6

Canonical_SMILES O=c1c2ccc3c4c2c(c(=O)n1CCC[NH+]1CCOCC1)ccc4c(=O)n(c3=O)CCC[NH+]1CCOCC1

InChI 1/C28H32N4O6/c33-25-19-3-5-21-24-22(28(36)32(27(21)35)10-2-8-30-13-17-38-18-14-30)6-4-20(23(19)24)26(34)31(25)9-1-7-29-11-15-37-16-12-29/h3-6H,1-2,7-18H2/p+2/fC28H34N4O6/h29-30H/q+2

InChI_3D 1S/C28H32N4O6/c33-25-19-3-5-21-24-22(28(36)32(27(21)35)10-2-8-30-13-17-38-18-14-30)6-4-20(23(19)24)26(34)31(25)9-1-7-29-11-15-37-16-12-29/h3-6H,1-2,7-18H2/p+2

AuxInfo 1/1/N:23,24,1,3,2,4,27,28,25,26,15,16,17,18,19,20,21,22,7,9,8,10,5,6,11,13,12,14,31,32,29,30,33,35,34,36,37,38/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24)(25,26,27,28)(29,30)(31,32)(33,34,35,36)(37,38)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d5;s2d6;d3s5;d4s6;s7;s8;s9;s10;;;;;s15;s16;s17;s18;;;s23;s24;s23;s24;s11s13s25;s12s14s26;s15s16s27;s17s18s28;d11;d12;d13;d14;s19s20;s21s22;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;2.0181,-.002,0;3.0256,-.0107,0;1.5086,-.8706,0;3.5211,-.8927,0;1.5203,.8769,0;3.5443,.8642,0;.5086,-.8712,0;4.5376,-.9072,0;.5086,.8769,0;4.5588,.8573,0;-5.6879,-.3537,0;-4.5758,.978,0;10.7487,.2419,0;9.6181,-1.0741,0;-6.4595,.2906,0;-5.3474,1.6223,0;11.5112,-.4131,0;10.3806,-1.7292,0;-2,-.0028,0;7.0562,-.0574,0;-1,-.0014,0;6.0563,-.0448,0;-3,-.0043,0;8.0562,-.0699,0;;5.0564,-.0322,0;-4.75,-.0067,0;9.806,-.0919,0;.0109,-1.7386,0;5.0264,-1.7796,0;.0095,1.7434,0;5.0676,1.7182,0;-6.2931,1.2819,0;11.331,-1.402,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;-5.436,-.7857,0;-6.0698,-.6764,0;-4.3264,1.4114,0;-4.1059,.8072,0;10.5029,.6773,0;11.1351,.5592,0;9.3627,-1.504,0;9.1506,-.8968,0;-6.7076,-.1435,0;-6.9304,.4586,0;-5.5967,2.0557,0;-4.9645,1.9439,0;11.7653,.0175,0;11.9797,-.5877,0;10.6238,-2.166,0;9.9932,-2.0453,0;-1.9993,-.5028,0;-2.0007,.4972,0;7.0625,.4426,0;7.05,-.5573,0;-1.0007,.4986,0;-.9993,-.5014,0;6.05,-.5447,0;6.0626,.4552,0;-2.9993,-.5043,0;-3.0007,.4957,0;8.0624,.43,0;8.0499,-.5699,0;-4.6615,-.4988,0;9.7244,.4014,0;

Duplicates CHEMBL5195640_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195640_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195640_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195640_p7.sdf

Formula	C₂₈H₃₄N₄O₆
MW	522.6
InChIKey	JZZKQUSJVGBXQN-OHWBJSLENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.22
logP	0.8144
PSA	105.48
MR	156.089
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.88888
PM7_Total_Energy_ev	-6401.34967
PM7_Electronic_Energy_ev	-63257.5
PM7_Dipole_Debye	2.24092
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-14.651
PM7_LUMO_Energy_ev	-7.362
PM7_COSMO_Area_square_ang	482.25
PM7_COSMO_Volue_cubic_ang	606.13
PM7_Electron_Affinity_ev	7.362
PM7_Ionization_Energy_ev	14.651
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-11.0065
PM7_Electronigativity_ev	11.0065
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	16.619981101660034
OPENEYE_Name	6,13-bis(3-morpholin-4-ium-4-ylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILES	c1cc2c3c4c1C(=O)N(C(=O)c4ccc3C(=O)N(C2=O)CCC[NH+]5CCOCC5)CCC[NH+]6CCOCC6
Canonical_SMILES	O=c1c2ccc3c4c2c(c(=O)n1CCC[NH+]1CCOCC1)ccc4c(=O)n(c3=O)CCC[NH+]1CCOCC1
InChI	1/C28H32N4O6/c33-25-19-3-5-21-24-22(28(36)32(27(21)35)10-2-8-30-13-17-38-18-14-30)6-4-20(23(19)24)26(34)31(25)9-1-7-29-11-15-37-16-12-29/h3-6H,1-2,7-18H2/p+2/fC28H34N4O6/h29-30H/q+2
InChI_3D	1S/C28H32N4O6/c33-25-19-3-5-21-24-22(28(36)32(27(21)35)10-2-8-30-13-17-38-18-14-30)6-4-20(23(19)24)26(34)31(25)9-1-7-29-11-15-37-16-12-29/h3-6H,1-2,7-18H2/p+2
AuxInfo	1/1/N:23,24,1,3,2,4,27,28,25,26,15,16,17,18,19,20,21,22,7,9,8,10,5,6,11,13,12,14,31,32,29,30,33,35,34,36,37,38/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24)(25,26,27,28)(29,30)(31,32)(33,34,35,36)(37,38)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d5;s2d6;d3s5;d4s6;s7;s8;s9;s10;;;;;s15;s16;s17;s18;;;s23;s24;s23;s24;s11s13s25;s12s14s26;s15s16s27;s17s18s28;d11;d12;d13;d14;s19s20;s21s22;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;2.0181,-.002,0;3.0256,-.0107,0;1.5086,-.8706,0;3.5211,-.8927,0;1.5203,.8769,0;3.5443,.8642,0;.5086,-.8712,0;4.5376,-.9072,0;.5086,.8769,0;4.5588,.8573,0;-5.6879,-.3537,0;-4.5758,.978,0;10.7487,.2419,0;9.6181,-1.0741,0;-6.4595,.2906,0;-5.3474,1.6223,0;11.5112,-.4131,0;10.3806,-1.7292,0;-2,-.0028,0;7.0562,-.0574,0;-1,-.0014,0;6.0563,-.0448,0;-3,-.0043,0;8.0562,-.0699,0;;5.0564,-.0322,0;-4.75,-.0067,0;9.806,-.0919,0;.0109,-1.7386,0;5.0264,-1.7796,0;.0095,1.7434,0;5.0676,1.7182,0;-6.2931,1.2819,0;11.331,-1.402,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;-5.436,-.7857,0;-6.0698,-.6764,0;-4.3264,1.4114,0;-4.1059,.8072,0;10.5029,.6773,0;11.1351,.5592,0;9.3627,-1.504,0;9.1506,-.8968,0;-6.7076,-.1435,0;-6.9304,.4586,0;-5.5967,2.0557,0;-4.9645,1.9439,0;11.7653,.0175,0;11.9797,-.5877,0;10.6238,-2.166,0;9.9932,-2.0453,0;-1.9993,-.5028,0;-2.0007,.4972,0;7.0625,.4426,0;7.05,-.5573,0;-1.0007,.4986,0;-.9993,-.5014,0;6.05,-.5447,0;6.0626,.4552,0;-2.9993,-.5043,0;-3.0007,.4957,0;8.0624,.43,0;8.0499,-.5699,0;-4.6615,-.4988,0;9.7244,.4014,0;
Duplicates	CHEMBL5195640_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195640_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195640_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195640_p7.sdf