CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198723_p0 (2541649)

Formula C₃₄H₄₂N₆O₄

MW 598.74

InChIKey NPTXYBBWKBWPIO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 44

Number_Rings 8

Number_Bonds 93

Rotat_Bonds 8

Unbranched_Chain 1

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 1.61

logP 0.8724

PSA 91.1

MR 189.71

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.63684

PM7_Total_Energy_ev -7039.69399

PM7_Electronic_Energy_ev -74552.13156

PM7_Dipole_Debye 0.26828

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -2.571

PM7_COSMO_Area_square_ang 582.87

PM7_COSMO_Volue_cubic_ang 727.08

PM7_Electron_Affinity_ev 2.571

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 6.108

PM7_Global_Hardness_ev 3.054

PM7_Global_Softness_ev 0.3274394237066143

PM7_Chemical_Potential_ev -5.625

PM7_Electronigativity_ev 5.625

PM7_Back_Donation_Energy_ev -0.7635

PM7_Electrophilicity_ev 5.180194007858546

OPENEYE_Name 6,13-bis[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]-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)CC5(CC5)CN6CCN(CC6)C)CC7(CC7)CN8CCN(CC8)C

Canonical_SMILES CN1CCN(CC1)CC1(CC1)Cn1c(=O)c2ccc3c4c2c(c1=O)ccc4c(=O)n(c3=O)CC1(CC1)CN1CCN(CC1)C

InChI 1/C34H42N6O4/c1-35-11-15-37(16-12-35)19-33(7-8-33)21-39-29(41)23-3-5-25-28-26(6-4-24(27(23)28)30(39)42)32(44)40(31(25)43)22-34(9-10-34)20-38-17-13-36(2)14-18-38/h3-6H,7-22H2,1-2H3

InChI_3D 1S/C34H42N6O4/c1-35-11-15-37(16-12-35)19-33(7-8-33)21-39-29(41)23-3-5-25-28-26(6-4-24(27(23)28)30(39)42)32(44)40(31(25)43)22-34(9-10-34)20-38-17-13-36(2)14-18-38/h3-6H,7-22H2,1-2H3

AuxInfo 1/0/N:29,30,1,3,2,4,15,16,17,18,19,20,21,22,23,24,25,26,33,34,31,32,7,9,8,10,5,6,11,13,12,14,27,28,37,38,39,40,35,36,41,43,42,44/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)(39,40)(41,42,43,44)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d5;s2d6;d3s5;d4s6;s7;s8;s9;s10;;s15;;s17;;;;;s19;s20;s21;s22;s15s16;s17s18;;;s27;s28;s27;s28;s11s13s31;s12s14s32;s19s20s29;s21s22s30;s23s24s33;s25s26s34;d11;d12;d13;d14;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;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;/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;-2.9261,.9824,0;-3.6914,.3388,0;7.9685,-1.0554,0;8.7427,-.4226,0;-2.633,-4.3523,0;-4.3416,-4.0522,0;7.75,4.2828,0;9.4543,3.9589,0;-2.4591,-3.3623,0;-4.1678,-3.0623,0;7.5623,3.2954,0;9.2666,2.9715,0;-2.75,-.0039,0;7.8062,-.0668,0;-3.7463,-5.6773,0;8.8818,5.5921,0;-1,-.0014,0;6.0563,-.0448,0;-3.0527,-1.7275,0;8.133,1.6524,0;;5.0564,-.0322,0;-3.5733,-4.6924,0;8.6951,4.6097,0;-3.2257,-2.7124,0;8.3197,2.6348,0;.0109,-1.7386,0;5.0264,-1.7796,0;.0095,1.7434,0;5.0676,1.7182,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;-3.1767,1.415,0;-2.4565,1.1542,0;-3.9413,-.0943,0;-4.0747,.6599,0;8.213,-1.4916,0;7.4966,-1.2207,0;8.9986,.0069,0;9.1215,-.7491,0;-2.5467,-4.8448,0;-2.133,-4.3524,0;-4.8117,-3.882,0;-4.5905,-4.4859,0;7.6706,4.7765,0;7.25,4.2899,0;9.922,3.7821,0;9.7092,4.389,0;-1.9895,-3.5339,0;-2.2077,-2.9301,0;-4.2568,-2.5703,0;-4.6678,-3.0636,0;7.0951,3.4735,0;7.3049,2.8667,0;9.3488,2.4783,0;9.7666,2.9658,0;-4.2388,-5.5908,0;-3.2538,-5.7638,0;-3.8328,-6.1697,0;9.373,5.4987,0;8.3906,5.6855,0;8.9751,6.0833,0;-1.0007,.4986,0;-.9993,-.5014,0;6.05,-.5447,0;6.0626,.4552,0;-3.5451,-1.641,0;-2.5602,-1.814,0;7.6418,1.7458,0;8.6242,1.5591,0;

Duplicates CHEMBL5198723_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198723_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198723_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198723_p0.sdf

Formula	C₃₄H₄₂N₆O₄
MW	598.74
InChIKey	NPTXYBBWKBWPIO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	44
Number_Rings	8
Number_Bonds	93
Rotat_Bonds	8
Unbranched_Chain	1
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	1.61
logP	0.8724
PSA	91.1
MR	189.71
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.63684
PM7_Total_Energy_ev	-7039.69399
PM7_Electronic_Energy_ev	-74552.13156
PM7_Dipole_Debye	0.26828
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-2.571
PM7_COSMO_Area_square_ang	582.87
PM7_COSMO_Volue_cubic_ang	727.08
PM7_Electron_Affinity_ev	2.571
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	6.108
PM7_Global_Hardness_ev	3.054
PM7_Global_Softness_ev	0.3274394237066143
PM7_Chemical_Potential_ev	-5.625
PM7_Electronigativity_ev	5.625
PM7_Back_Donation_Energy_ev	-0.7635
PM7_Electrophilicity_ev	5.180194007858546
OPENEYE_Name	6,13-bis[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]-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)CC5(CC5)CN6CCN(CC6)C)CC7(CC7)CN8CCN(CC8)C
Canonical_SMILES	CN1CCN(CC1)CC1(CC1)Cn1c(=O)c2ccc3c4c2c(c1=O)ccc4c(=O)n(c3=O)CC1(CC1)CN1CCN(CC1)C
InChI	1/C34H42N6O4/c1-35-11-15-37(16-12-35)19-33(7-8-33)21-39-29(41)23-3-5-25-28-26(6-4-24(27(23)28)30(39)42)32(44)40(31(25)43)22-34(9-10-34)20-38-17-13-36(2)14-18-38/h3-6H,7-22H2,1-2H3
InChI_3D	1S/C34H42N6O4/c1-35-11-15-37(16-12-35)19-33(7-8-33)21-39-29(41)23-3-5-25-28-26(6-4-24(27(23)28)30(39)42)32(44)40(31(25)43)22-34(9-10-34)20-38-17-13-36(2)14-18-38/h3-6H,7-22H2,1-2H3
AuxInfo	1/0/N:29,30,1,3,2,4,15,16,17,18,19,20,21,22,23,24,25,26,33,34,31,32,7,9,8,10,5,6,11,13,12,14,27,28,37,38,39,40,35,36,41,43,42,44/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)(39,40)(41,42,43,44)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d5;s2d6;d3s5;d4s6;s7;s8;s9;s10;;s15;;s17;;;;;s19;s20;s21;s22;s15s16;s17s18;;;s27;s28;s27;s28;s11s13s31;s12s14s32;s19s20s29;s21s22s30;s23s24s33;s25s26s34;d11;d12;d13;d14;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;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;/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;-2.9261,.9824,0;-3.6914,.3388,0;7.9685,-1.0554,0;8.7427,-.4226,0;-2.633,-4.3523,0;-4.3416,-4.0522,0;7.75,4.2828,0;9.4543,3.9589,0;-2.4591,-3.3623,0;-4.1678,-3.0623,0;7.5623,3.2954,0;9.2666,2.9715,0;-2.75,-.0039,0;7.8062,-.0668,0;-3.7463,-5.6773,0;8.8818,5.5921,0;-1,-.0014,0;6.0563,-.0448,0;-3.0527,-1.7275,0;8.133,1.6524,0;;5.0564,-.0322,0;-3.5733,-4.6924,0;8.6951,4.6097,0;-3.2257,-2.7124,0;8.3197,2.6348,0;.0109,-1.7386,0;5.0264,-1.7796,0;.0095,1.7434,0;5.0676,1.7182,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;-3.1767,1.415,0;-2.4565,1.1542,0;-3.9413,-.0943,0;-4.0747,.6599,0;8.213,-1.4916,0;7.4966,-1.2207,0;8.9986,.0069,0;9.1215,-.7491,0;-2.5467,-4.8448,0;-2.133,-4.3524,0;-4.8117,-3.882,0;-4.5905,-4.4859,0;7.6706,4.7765,0;7.25,4.2899,0;9.922,3.7821,0;9.7092,4.389,0;-1.9895,-3.5339,0;-2.2077,-2.9301,0;-4.2568,-2.5703,0;-4.6678,-3.0636,0;7.0951,3.4735,0;7.3049,2.8667,0;9.3488,2.4783,0;9.7666,2.9658,0;-4.2388,-5.5908,0;-3.2538,-5.7638,0;-3.8328,-6.1697,0;9.373,5.4987,0;8.3906,5.6855,0;8.9751,6.0833,0;-1.0007,.4986,0;-.9993,-.5014,0;6.05,-.5447,0;6.0626,.4552,0;-3.5451,-1.641,0;-2.5602,-1.814,0;7.6418,1.7458,0;8.6242,1.5591,0;
Duplicates	CHEMBL5198723_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198723_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198723_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198723_p0.sdf