CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105158_p0 (5359)

Formula C₂₉H₄₁N₉O₃

MW 563.7

InChIKey LVVIDPGBFNDMAW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 88

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 12

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.64

logP 0.9827

PSA 85.68

MR 178.867

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.88807

PM7_Total_Energy_ev -6674.51091

PM7_Electronic_Energy_ev -72902.17257

PM7_Dipole_Debye 3.7766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.289

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 545.82

PM7_COSMO_Volue_cubic_ang 687.8

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.289

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -4.651

PM7_Electronigativity_ev 4.651

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 2.9730347718526664

OPENEYE_Name (17~{R},19~{S},22~{S})-10,14-dimethyl-17,19-bis[(4-methylpiperazin-1-yl)methyl]-18,21-dioxa-2,10,12,14,16-pentazapentacyclo[11.9.0.0^{3,11}.0^{4,9}.0^{16,22}]docosa-1,3(11),4,6,8,12-hexaen-15-one

SMILES c1ccc2c(c1)c3c(n2C)nc4c(n3)C5N(C(=O)N4C)C(OC(CO5)CN6CCN(CC6)C)CN7CCN(CC7)C

Canonical_SMILES CN1CCN(CC1)C[C@H]1O[C@H](CO[C@@H]2N1C(=O)N(c1c2nc2c(n1)n(c1c2cccc1)C)C)CN1CCN(CC1)C

InChI 1/C29H41N9O3/c1-32-9-13-36(14-10-32)17-20-19-40-28-25-27(31-26-24(30-25)21-7-5-6-8-22(21)34(26)3)35(4)29(39)38(28)23(41-20)18-37-15-11-33(2)12-16-37/h5-8,20,23,28H,9-19H2,1-4H3

InChI_3D 1S/C29H41N9O3/c1-32-9-13-36(14-10-32)17-20-19-40-28-25-27(31-26-24(30-25)21-7-5-6-8-22(21)34(26)3)35(4)29(39)38(28)23(41-20)18-37-15-11-33(2)12-16-37/h5-8,20,23,28H,9-19H2,1-4H3/t20-,23+,28-/m0/s1

AuxInfo 1/0/N:26,27,24,25,1,2,3,4,12,13,14,15,16,17,18,19,28,29,20,22,5,7,23,6,8,9,10,21,11,30,31,35,36,32,33,37,38,34,39,40,41/E:(9,10)(11,12)(13,14)(15,16)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;;d6;s8;;;;;;s12;s13;s14;s15;;s8;s20;;;;;;s22;s23;s6d8;s9d10;s7s9s24;s10s11s25;s11s21s23;s12s13s26;s14s15s27;s16s17s28;s18s19s29;d11;s20s21;s22s23;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;/rC:2.471,11.3431,0;1.9326,12.1858,0;2.0103,10.4555,0;.9336,12.1409,0;1.0113,10.4106,0;.3762,9.6382,0;.473,11.2533,0;-.2566,8.0259,0;-.5547,10.0036,0;-1.1874,8.3912,0;-1.8202,6.7789,0;;1.7348,0,0;-5.2381,5.5164,0;-4.8521,7.2077,0;0,1.0051,0;1.7348,1.0051,0;-4.2582,5.2928,0;-3.8722,6.9841,0;1.3013,5.9136,0;-.1075,7.0371,0;.8674,5.0126,0;-.8894,5.4136,0;-1.2673,11.6369,0;-3.5983,8.4071,0;.8674,-1.4976,0;-6.5051,6.6953,0;.8674,3.2626,0;-1.8643,5.6361,0;.5253,8.6494,0;-1.3365,9.3801,0;-.4948,11.0018,0;-1.9693,7.7677,0;-.8894,6.4136,0;.8674,-.4976,0;-5.5302,6.4728,0;.8674,1.5126,0;-3.5704,6.0255,0;-2.6021,6.1554,0;.8674,6.8145,0;-.1075,4.7901,0;2.9705,11.3655,0;2.1629,12.6296,0;2.2795,10.0341,0;.6645,12.5623,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-5.7343,5.4552,0;-5.2635,5.0171,0;-4.6583,7.6687,0;-5.2726,7.4782,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.4533,4.8324,0;-3.8392,5.0199,0;-3.3763,7.0482,0;-3.8482,7.4835,0;1.6922,5.6018,0;1.6922,6.2253,0;.0037,6.5496,0;1.3549,4.9013,0;-1.1063,4.9631,0;-.9497,12.0231,0;-1.5848,11.2507,0;-1.6535,11.9544,0;-3.4156,8.8725,0;-3.781,7.9417,0;-4.0637,8.5898,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-6.3939,7.1828,0;-6.9926,6.8066,0;-6.6164,6.2079,0;.3674,3.2626,0;1.3674,3.2626,0;-1.753,6.1236,0;-1.9755,5.1486,0;

Duplicates CHEMBL105158_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105158_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105158_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105158_p0.sdf

Formula	C₂₉H₄₁N₉O₃
MW	563.7
InChIKey	LVVIDPGBFNDMAW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	88
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	12
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.64
logP	0.9827
PSA	85.68
MR	178.867
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.88807
PM7_Total_Energy_ev	-6674.51091
PM7_Electronic_Energy_ev	-72902.17257
PM7_Dipole_Debye	3.7766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.289
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	545.82
PM7_COSMO_Volue_cubic_ang	687.8
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.289
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-4.651
PM7_Electronigativity_ev	4.651
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	2.9730347718526664
OPENEYE_Name	(17~{R},19~{S},22~{S})-10,14-dimethyl-17,19-bis[(4-methylpiperazin-1-yl)methyl]-18,21-dioxa-2,10,12,14,16-pentazapentacyclo[11.9.0.0^{3,11}.0^{4,9}.0^{16,22}]docosa-1,3(11),4,6,8,12-hexaen-15-one
SMILES	c1ccc2c(c1)c3c(n2C)nc4c(n3)C5N(C(=O)N4C)C(OC(CO5)CN6CCN(CC6)C)CN7CCN(CC7)C
Canonical_SMILES	CN1CCN(CC1)C[C@H]1O[C@H](CO[C@@H]2N1C(=O)N(c1c2nc2c(n1)n(c1c2cccc1)C)C)CN1CCN(CC1)C
InChI	1/C29H41N9O3/c1-32-9-13-36(14-10-32)17-20-19-40-28-25-27(31-26-24(30-25)21-7-5-6-8-22(21)34(26)3)35(4)29(39)38(28)23(41-20)18-37-15-11-33(2)12-16-37/h5-8,20,23,28H,9-19H2,1-4H3
InChI_3D	1S/C29H41N9O3/c1-32-9-13-36(14-10-32)17-20-19-40-28-25-27(31-26-24(30-25)21-7-5-6-8-22(21)34(26)3)35(4)29(39)38(28)23(41-20)18-37-15-11-33(2)12-16-37/h5-8,20,23,28H,9-19H2,1-4H3/t20-,23+,28-/m0/s1
AuxInfo	1/0/N:26,27,24,25,1,2,3,4,12,13,14,15,16,17,18,19,28,29,20,22,5,7,23,6,8,9,10,21,11,30,31,35,36,32,33,37,38,34,39,40,41/E:(9,10)(11,12)(13,14)(15,16)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;;d6;s8;;;;;;s12;s13;s14;s15;;s8;s20;;;;;;s22;s23;s6d8;s9d10;s7s9s24;s10s11s25;s11s21s23;s12s13s26;s14s15s27;s16s17s28;s18s19s29;d11;s20s21;s22s23;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;/rC:2.471,11.3431,0;1.9326,12.1858,0;2.0103,10.4555,0;.9336,12.1409,0;1.0113,10.4106,0;.3762,9.6382,0;.473,11.2533,0;-.2566,8.0259,0;-.5547,10.0036,0;-1.1874,8.3912,0;-1.8202,6.7789,0;;1.7348,0,0;-5.2381,5.5164,0;-4.8521,7.2077,0;0,1.0051,0;1.7348,1.0051,0;-4.2582,5.2928,0;-3.8722,6.9841,0;1.3013,5.9136,0;-.1075,7.0371,0;.8674,5.0126,0;-.8894,5.4136,0;-1.2673,11.6369,0;-3.5983,8.4071,0;.8674,-1.4976,0;-6.5051,6.6953,0;.8674,3.2626,0;-1.8643,5.6361,0;.5253,8.6494,0;-1.3365,9.3801,0;-.4948,11.0018,0;-1.9693,7.7677,0;-.8894,6.4136,0;.8674,-.4976,0;-5.5302,6.4728,0;.8674,1.5126,0;-3.5704,6.0255,0;-2.6021,6.1554,0;.8674,6.8145,0;-.1075,4.7901,0;2.9705,11.3655,0;2.1629,12.6296,0;2.2795,10.0341,0;.6645,12.5623,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-5.7343,5.4552,0;-5.2635,5.0171,0;-4.6583,7.6687,0;-5.2726,7.4782,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.4533,4.8324,0;-3.8392,5.0199,0;-3.3763,7.0482,0;-3.8482,7.4835,0;1.6922,5.6018,0;1.6922,6.2253,0;.0037,6.5496,0;1.3549,4.9013,0;-1.1063,4.9631,0;-.9497,12.0231,0;-1.5848,11.2507,0;-1.6535,11.9544,0;-3.4156,8.8725,0;-3.781,7.9417,0;-4.0637,8.5898,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-6.3939,7.1828,0;-6.9926,6.8066,0;-6.6164,6.2079,0;.3674,3.2626,0;1.3674,3.2626,0;-1.753,6.1236,0;-1.9755,5.1486,0;
Duplicates	CHEMBL105158_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105158_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105158_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105158_p0.sdf