CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105516 (5721)

Formula C₂₆H₂₃N₅O₈P₂

MW 595.44

InChIKey GLBBWJBFQWIPTQ-RXRGNJSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 2.22

logP 3.1908

PSA 229.74

MR 152.768

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.63728

PM7_Total_Energy_ev -7151.75954

PM7_Electronic_Energy_ev -62708.1618

PM7_Dipole_Debye 9.85753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 536.63

PM7_COSMO_Volue_cubic_ang 637.9

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 3.1644706667534837

OPENEYE_Name [4-[[3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]-2-phosphono-phenyl]phosphonic acid

SMILES c1cc(cc(c1)OC)c2cn(c3c2c(ncn3)N)c4cccc(c4)C(=O)Nc5ccc(c(c5)P(=O)(O)O)P(=O)(O)O

Canonical_SMILES COc1cccc(c1)c1cn(c2c1c(N)ncn2)c1cccc(c1)C(=O)Nc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O

InChI 1/C26H23N5O8P2/c1-39-19-7-3-4-15(11-19)20-13-31(25-23(20)24(27)28-14-29-25)18-6-2-5-16(10-18)26(32)30-17-8-9-21(40(33,34)35)22(12-17)41(36,37)38/h2-14H,1H3,(H,30,32)(H2,27,28,29)(H2,33,34,35)(H2,36,37,38)/f/h30,33-34,36-37H,27H2

InChI_3D 1S/C26H23N5O8P2/c1-39-19-7-3-4-15(11-19)20-13-31(25-23(20)24(27)28-14-29-25)18-6-2-5-16(10-18)26(32)30-17-8-9-21(40(33,34)35)22(12-17)41(36,37)38/h2-14H,1H3,(H,30,32)(H2,27,28,29)(H2,33,34,35)(H2,36,37,38)

AuxInfo 1/1/N:26,2,1,3,4,5,7,6,8,10,9,11,12,13,15,17,19,18,20,16,21,22,14,24,23,25,30,28,27,31,29,32,33,35,36,34,37,38,39,40,41/E:(33,34,35)(36,37,38)/F:26,2,1,3,4,5,7,6,8,10,9,11,12,13,15,17,19,18,20,16,21,22,14,24,23,25,30,28,27,31,29,32,35,36,33,37,38,34,39,40,41/E:(33,34)(36,37)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;s1;d6;;;;;;;s3d9;d12s14s15;s4d10;d5s10;s6d11;d7s9;s8;s11d21;d14;s14;s17;;d13s23;s13d24;s12s18s23;s24;s19s25;d25;;;;;;;s20s26;s21d33s35s36;s22d34s37s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s26;s30;s30;s31;s35;s36;s37;s38;/rC:.1777,3.3609,0;-.0486,-4.2874,0;-.1272,2.4085,0;.9301,-4.4925,0;-.3592,-3.3314,0;4.8987,-2.6867,0;1.1606,3.5713,0;5.8775,-2.8919,0;1.5238,1.8747,0;1.2909,-2.7953,0;4.538,-4.3839,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.6015,-3.7513,0;.309,-2.5805,0;4.2274,-3.4279,0;1.8387,2.8293,0;6.1881,-3.8479,0;5.5199,-4.5988,0;-.9578,-1.3181,0;-1.8258,.1969,0;2.5793,-3.9607,0;3.1242,3.9901,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;3.2495,-3.2186,0;2.8869,-4.9122,0;7.6958,-5.1855,0;7.0116,-5.9542,0;8.1059,-3.228,0;8.8796,-4.4118,0;5.1095,-6.5721,0;6.3695,-7.2142,0;2.8165,3.0386,0;7.9009,-4.2068,0;6.0606,-6.2632,0;-.1579,3.7315,0;-.3827,-4.6594,0;-.6161,2.3038,0;1.0846,-4.968,0;-.8486,-3.2288,0;4.7442,-2.2112,0;1.3131,4.0475,0;6.2115,-2.5198,0;1.8578,1.5026,0;1.6266,-2.4247,0;4.2023,-4.7545,0;1.092,-.8146,0;-3.1265,-1.5674,0;2.6484,4.1439,0;3.5999,3.8362,0;3.278,4.4658,0;-2.2588,1.4469,0;-1.3928,1.4469,0;3.0958,-2.7428,0;8.581,-3.0721,0;9.0355,-4.8869,0;5.0055,-7.0612,0;6.8586,-7.3182,0;

Duplicates CHEMBL105516

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105516.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105516.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105516.sdf

Formula	C₂₆H₂₃N₅O₈P₂
MW	595.44
InChIKey	GLBBWJBFQWIPTQ-RXRGNJSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	2.22
logP	3.1908
PSA	229.74
MR	152.768
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.63728
PM7_Total_Energy_ev	-7151.75954
PM7_Electronic_Energy_ev	-62708.1618
PM7_Dipole_Debye	9.85753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	536.63
PM7_COSMO_Volue_cubic_ang	637.9
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	3.1644706667534837
OPENEYE_Name	[4-[[3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]-2-phosphono-phenyl]phosphonic acid
SMILES	c1cc(cc(c1)OC)c2cn(c3c2c(ncn3)N)c4cccc(c4)C(=O)Nc5ccc(c(c5)P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	COc1cccc(c1)c1cn(c2c1c(N)ncn2)c1cccc(c1)C(=O)Nc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O
InChI	1/C26H23N5O8P2/c1-39-19-7-3-4-15(11-19)20-13-31(25-23(20)24(27)28-14-29-25)18-6-2-5-16(10-18)26(32)30-17-8-9-21(40(33,34)35)22(12-17)41(36,37)38/h2-14H,1H3,(H,30,32)(H2,27,28,29)(H2,33,34,35)(H2,36,37,38)/f/h30,33-34,36-37H,27H2
InChI_3D	1S/C26H23N5O8P2/c1-39-19-7-3-4-15(11-19)20-13-31(25-23(20)24(27)28-14-29-25)18-6-2-5-16(10-18)26(32)30-17-8-9-21(40(33,34)35)22(12-17)41(36,37)38/h2-14H,1H3,(H,30,32)(H2,27,28,29)(H2,33,34,35)(H2,36,37,38)
AuxInfo	1/1/N:26,2,1,3,4,5,7,6,8,10,9,11,12,13,15,17,19,18,20,16,21,22,14,24,23,25,30,28,27,31,29,32,33,35,36,34,37,38,39,40,41/E:(33,34,35)(36,37,38)/F:26,2,1,3,4,5,7,6,8,10,9,11,12,13,15,17,19,18,20,16,21,22,14,24,23,25,30,28,27,31,29,32,35,36,33,37,38,34,39,40,41/E:(33,34)(36,37)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;s1;d6;;;;;;;s3d9;d12s14s15;s4d10;d5s10;s6d11;d7s9;s8;s11d21;d14;s14;s17;;d13s23;s13d24;s12s18s23;s24;s19s25;d25;;;;;;;s20s26;s21d33s35s36;s22d34s37s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s26;s30;s30;s31;s35;s36;s37;s38;/rC:.1777,3.3609,0;-.0486,-4.2874,0;-.1272,2.4085,0;.9301,-4.4925,0;-.3592,-3.3314,0;4.8987,-2.6867,0;1.1606,3.5713,0;5.8775,-2.8919,0;1.5238,1.8747,0;1.2909,-2.7953,0;4.538,-4.3839,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.6015,-3.7513,0;.309,-2.5805,0;4.2274,-3.4279,0;1.8387,2.8293,0;6.1881,-3.8479,0;5.5199,-4.5988,0;-.9578,-1.3181,0;-1.8258,.1969,0;2.5793,-3.9607,0;3.1242,3.9901,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;3.2495,-3.2186,0;2.8869,-4.9122,0;7.6958,-5.1855,0;7.0116,-5.9542,0;8.1059,-3.228,0;8.8796,-4.4118,0;5.1095,-6.5721,0;6.3695,-7.2142,0;2.8165,3.0386,0;7.9009,-4.2068,0;6.0606,-6.2632,0;-.1579,3.7315,0;-.3827,-4.6594,0;-.6161,2.3038,0;1.0846,-4.968,0;-.8486,-3.2288,0;4.7442,-2.2112,0;1.3131,4.0475,0;6.2115,-2.5198,0;1.8578,1.5026,0;1.6266,-2.4247,0;4.2023,-4.7545,0;1.092,-.8146,0;-3.1265,-1.5674,0;2.6484,4.1439,0;3.5999,3.8362,0;3.278,4.4658,0;-2.2588,1.4469,0;-1.3928,1.4469,0;3.0958,-2.7428,0;8.581,-3.0721,0;9.0355,-4.8869,0;5.0055,-7.0612,0;6.8586,-7.3182,0;
Duplicates	CHEMBL105516
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105516.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105516.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105516.sdf