CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101638_p0_t0 (1746)

Formula C₂₆H₃₇N₇O₃

MW 495.62

InChIKey NUJBKIKYVPKVRI-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.4686

PSA 87.99

MR 147.128

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.52443

PM7_Total_Energy_ev -5880.68766

PM7_Electronic_Energy_ev -60193.8653

PM7_Dipole_Debye 4.16829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.26

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 495.77

PM7_COSMO_Volue_cubic_ang 609.38

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.26

PM7_Energy_Gap_ev 7.185

PM7_Global_Hardness_ev 3.5925

PM7_Global_Softness_ev 0.2783576896311761

PM7_Chemical_Potential_ev -4.6675

PM7_Electronigativity_ev 4.6675

PM7_Back_Donation_Energy_ev -0.898125

PM7_Electrophilicity_ev 3.032088552540014

OPENEYE_Name (17~{R},19~{S},22~{S})-17,19-bis(diethylaminomethyl)-10-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)N4)C(OC(CO5)CN(CC)CC)CN(CC)CC

Canonical_SMILES CCN(C[C@H]1O[C@H](CO[C@@H]2N1C(=O)Nc1c2nc2c(n1)n(c1c2cccc1)C)CN(CC)CC)CC

InChI 1/C26H37N7O3/c1-6-31(7-2)14-17-16-35-25-22-23(29-26(34)33(25)20(36-17)15-32(8-3)9-4)28-24-21(27-22)18-12-10-11-13-19(18)30(24)5/h10-13,17,20,25H,6-9,14-16H2,1-5H3,(H,28,29,34)/f/h29H

InChI_3D 1S/C26H37N7O3/c1-6-31(7-2)14-17-16-35-25-22-23(29-26(34)33(25)20(36-17)15-32(8-3)9-4)28-24-21(27-22)18-12-10-11-13-19(18)30(24)5/h10-13,17,20,25H,6-9,14-16H2,1-5H3,(H,28,29,34)/t17-,20+,25-/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,23,24,25,26,1,2,3,4,21,22,12,14,5,7,15,6,8,10,9,13,11,27,28,30,29,32,33,31,34,35,36/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;;d6;s8;;;s8;s12;;;;;;;s14;s15;s16;s17;s18;s19;s6d8;s9d10;s7s9s20;s10s11;s11s13s15;s21s23s24;s22s25s26;d11;s12s13;s14s15;s1;s2;s3;s4;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;4.2007,.8929,0;2.5827,2.0685,0;4.3052,1.8874,0;6.0278,1.7064,0;5.358,-1.4629,0;5.0097,.3051,0;6.3575,-1.4928,0;6.8109,.2512,0;8.2224,-4.4121,0;9.8181,-1.3374,0;6.078,4.3163,0;9.4306,3.4448,0;1.3053,4.187,0;7.2451,-1.9534,0;7.2511,1.9449,0;8.1775,-3.4131,0;8.9754,-1.8757,0;6.7903,3.6145,0;8.4667,3.1788,0;3.2872,.4862,0;3.4962,2.4752,0;1.6691,2.4752,0;5.2188,2.2941,0;5.9233,.7118,0;8.1327,-2.4141,0;7.5027,2.9127,0;6.9413,2.1131,0;4.7581,-.6627,0;7.0041,-.73,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5.4546,-1.9534,0;4.9012,-1.6662,0;5.3911,-.0182,0;6.2317,-1.9767,0;7.3106,.2362,0;7.7229,-4.4345,0;8.7219,-4.3896,0;8.2448,-4.9116,0;10.0873,-1.7587,0;9.549,-.916,0;10.2395,-1.0682,0;5.7271,3.9601,0;6.4289,4.6725,0;5.7218,4.6672,0;9.2976,3.9268,0;9.9126,3.5778,0;9.5637,2.9628,0;.8162,4.083,0;1.7944,4.2909,0;1.2013,4.676,0;7.0148,-2.3972,0;7.4754,-1.5096,0;6.7672,2.0707,0;7.7351,1.8191,0;8.677,-3.3906,0;7.6781,-3.4355,0;8.7062,-1.4544,0;9.2446,-2.2971,0;7.1412,3.9707,0;6.4394,3.2583,0;8.5997,2.6968,0;8.3337,3.6608,0;5.271,2.7914,0;

Duplicates CHEMBL101638_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p0_t0.sdf

Formula	C₂₆H₃₇N₇O₃
MW	495.62
InChIKey	NUJBKIKYVPKVRI-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.4686
PSA	87.99
MR	147.128
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.52443
PM7_Total_Energy_ev	-5880.68766
PM7_Electronic_Energy_ev	-60193.8653
PM7_Dipole_Debye	4.16829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.26
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	495.77
PM7_COSMO_Volue_cubic_ang	609.38
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.26
PM7_Energy_Gap_ev	7.185
PM7_Global_Hardness_ev	3.5925
PM7_Global_Softness_ev	0.2783576896311761
PM7_Chemical_Potential_ev	-4.6675
PM7_Electronigativity_ev	4.6675
PM7_Back_Donation_Energy_ev	-0.898125
PM7_Electrophilicity_ev	3.032088552540014
OPENEYE_Name	(17~{R},19~{S},22~{S})-17,19-bis(diethylaminomethyl)-10-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)N4)C(OC(CO5)CN(CC)CC)CN(CC)CC
Canonical_SMILES	CCN(C[C@H]1O[C@H](CO[C@@H]2N1C(=O)Nc1c2nc2c(n1)n(c1c2cccc1)C)CN(CC)CC)CC
InChI	1/C26H37N7O3/c1-6-31(7-2)14-17-16-35-25-22-23(29-26(34)33(25)20(36-17)15-32(8-3)9-4)28-24-21(27-22)18-12-10-11-13-19(18)30(24)5/h10-13,17,20,25H,6-9,14-16H2,1-5H3,(H,28,29,34)/f/h29H
InChI_3D	1S/C26H37N7O3/c1-6-31(7-2)14-17-16-35-25-22-23(29-26(34)33(25)20(36-17)15-32(8-3)9-4)28-24-21(27-22)18-12-10-11-13-19(18)30(24)5/h10-13,17,20,25H,6-9,14-16H2,1-5H3,(H,28,29,34)/t17-,20+,25-/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,23,24,25,26,1,2,3,4,21,22,12,14,5,7,15,6,8,10,9,13,11,27,28,30,29,32,33,31,34,35,36/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;;d6;s8;;;s8;s12;;;;;;;s14;s15;s16;s17;s18;s19;s6d8;s9d10;s7s9s20;s10s11;s11s13s15;s21s23s24;s22s25s26;d11;s12s13;s14s15;s1;s2;s3;s4;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;4.2007,.8929,0;2.5827,2.0685,0;4.3052,1.8874,0;6.0278,1.7064,0;5.358,-1.4629,0;5.0097,.3051,0;6.3575,-1.4928,0;6.8109,.2512,0;8.2224,-4.4121,0;9.8181,-1.3374,0;6.078,4.3163,0;9.4306,3.4448,0;1.3053,4.187,0;7.2451,-1.9534,0;7.2511,1.9449,0;8.1775,-3.4131,0;8.9754,-1.8757,0;6.7903,3.6145,0;8.4667,3.1788,0;3.2872,.4862,0;3.4962,2.4752,0;1.6691,2.4752,0;5.2188,2.2941,0;5.9233,.7118,0;8.1327,-2.4141,0;7.5027,2.9127,0;6.9413,2.1131,0;4.7581,-.6627,0;7.0041,-.73,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5.4546,-1.9534,0;4.9012,-1.6662,0;5.3911,-.0182,0;6.2317,-1.9767,0;7.3106,.2362,0;7.7229,-4.4345,0;8.7219,-4.3896,0;8.2448,-4.9116,0;10.0873,-1.7587,0;9.549,-.916,0;10.2395,-1.0682,0;5.7271,3.9601,0;6.4289,4.6725,0;5.7218,4.6672,0;9.2976,3.9268,0;9.9126,3.5778,0;9.5637,2.9628,0;.8162,4.083,0;1.7944,4.2909,0;1.2013,4.676,0;7.0148,-2.3972,0;7.4754,-1.5096,0;6.7672,2.0707,0;7.7351,1.8191,0;8.677,-3.3906,0;7.6781,-3.4355,0;8.7062,-1.4544,0;9.2446,-2.2971,0;7.1412,3.9707,0;6.4394,3.2583,0;8.5997,2.6968,0;8.3337,3.6608,0;5.271,2.7914,0;
Duplicates	CHEMBL101638_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101638_p0_t0.sdf