CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195640_p0 (2538375)

Formula C₂₈H₃₂N₄O₆

MW 520.58

InChIKey JZZKQUSJVGBXQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.22

logP 0.386

PSA 103.08

MR 154.164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.89805

PM7_Total_Energy_ev -6387.77687

PM7_Electronic_Energy_ev -59193.93496

PM7_Dipole_Debye 1.91656

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -2.668

PM7_COSMO_Area_square_ang 502.55

PM7_COSMO_Volue_cubic_ang 601.84

PM7_Electron_Affinity_ev 2.668

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 6.265

PM7_Global_Hardness_ev 3.1325

PM7_Global_Softness_ev 0.3192338387869114

PM7_Chemical_Potential_ev -5.8005

PM7_Electronigativity_ev 5.8005

PM7_Back_Donation_Energy_ev -0.783125

PM7_Electrophilicity_ev 5.3704389864325615

OPENEYE_Name 6,13-bis(3-morpholinopropyl)-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)CCCN5CCOCC5)CCCN6CCOCC6

Canonical_SMILES O=c1c2ccc3c4c2c(c(=O)n1CCCN1CCOCC1)ccc4c(=O)n(c3=O)CCCN1CCOCC1

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

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

AuxInfo 1/0/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)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.4963,-.8739,0;-4.4987,.8611,0;9.5645,.7787,0;9.5426,-.9562,0;-5.5015,-.8753,0;-5.5039,.8597,0;10.5696,.766,0;10.5478,-.9688,0;-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,-.0057,0;9.0561,-.0825,0;.0109,-1.7386,0;5.0264,-1.7796,0;.0095,1.7434,0;5.0676,1.7182,0;-6.0104,-.0085,0;11.0663,-.1078,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;-4.0258,-1.0433,0;-4.5819,-1.3665,0;-4.5858,1.3535,0;-4.0288,1.0319,0;9.0965,.9547,0;9.657,1.27,0;9.6228,-1.4497,0;9.0704,-1.1204,0;-5.413,-1.3674,0;-5.9704,-1.0488,0;-5.9733,1.0319,0;-5.4168,1.3521,0;10.488,1.2593,0;11.0409,.933,0;11.0147,-1.1476,0;10.4538,-1.4599,0;-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;

Duplicates CHEMBL5195640_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195640_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195640_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195640_p0.sdf

Formula	C₂₈H₃₂N₄O₆
MW	520.58
InChIKey	JZZKQUSJVGBXQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.22
logP	0.386
PSA	103.08
MR	154.164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.89805
PM7_Total_Energy_ev	-6387.77687
PM7_Electronic_Energy_ev	-59193.93496
PM7_Dipole_Debye	1.91656
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-2.668
PM7_COSMO_Area_square_ang	502.55
PM7_COSMO_Volue_cubic_ang	601.84
PM7_Electron_Affinity_ev	2.668
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	6.265
PM7_Global_Hardness_ev	3.1325
PM7_Global_Softness_ev	0.3192338387869114
PM7_Chemical_Potential_ev	-5.8005
PM7_Electronigativity_ev	5.8005
PM7_Back_Donation_Energy_ev	-0.783125
PM7_Electrophilicity_ev	5.3704389864325615
OPENEYE_Name	6,13-bis(3-morpholinopropyl)-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)CCCN5CCOCC5)CCCN6CCOCC6
Canonical_SMILES	O=c1c2ccc3c4c2c(c(=O)n1CCCN1CCOCC1)ccc4c(=O)n(c3=O)CCCN1CCOCC1
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
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
AuxInfo	1/0/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)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.4963,-.8739,0;-4.4987,.8611,0;9.5645,.7787,0;9.5426,-.9562,0;-5.5015,-.8753,0;-5.5039,.8597,0;10.5696,.766,0;10.5478,-.9688,0;-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,-.0057,0;9.0561,-.0825,0;.0109,-1.7386,0;5.0264,-1.7796,0;.0095,1.7434,0;5.0676,1.7182,0;-6.0104,-.0085,0;11.0663,-.1078,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;-4.0258,-1.0433,0;-4.5819,-1.3665,0;-4.5858,1.3535,0;-4.0288,1.0319,0;9.0965,.9547,0;9.657,1.27,0;9.6228,-1.4497,0;9.0704,-1.1204,0;-5.413,-1.3674,0;-5.9704,-1.0488,0;-5.9733,1.0319,0;-5.4168,1.3521,0;10.488,1.2593,0;11.0409,.933,0;11.0147,-1.1476,0;10.4538,-1.4599,0;-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;
Duplicates	CHEMBL5195640_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195640_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195640_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195640_p0.sdf