CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104077 (4212)

Formula C₂₇H₂₅N₅O₈P₂

MW 609.47

InChIKey CEUUJOBSKLTCBL-WRYCZEPRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 13

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 3.63

logP 4.9388

PSA 229.74

MR 156.352

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.3947

PM7_Total_Energy_ev -7301.82389

PM7_Electronic_Energy_ev -64416.0123

PM7_Dipole_Debye 7.34111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 557.93

PM7_COSMO_Volue_cubic_ang 659.64

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 2.9099423471349826

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

SMILES c1cc(cc(c1)OC)c2cn(c3c2c(ncn3)N)c4cccc(c4)C(=O)Nc5ccc(cc5)C(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES COc1cccc(c1)c1cn(c2c1c(N)ncn2)c1cccc(c1)C(=O)Nc1ccc(cc1)C(P(=O)(O)O)P(=O)(O)O

InChI 1/C27H25N5O8P2/c1-40-21-7-3-4-17(13-21)22-14-32(25-23(22)24(28)29-15-30-25)20-6-2-5-18(12-20)26(33)31-19-10-8-16(9-11-19)27(41(34,35)36)42(37,38)39/h2-15,27H,1H3,(H,31,33)(H2,28,29,30)(H2,34,35,36)(H2,37,38,39)/f/h31,34-35,37-38H,28H2

InChI_3D 1S/C27H25N5O8P2/c1-40-21-7-3-4-17(13-21)22-14-32(25-23(22)24(28)29-15-30-25)20-6-2-5-18(12-20)26(33)31-19-10-8-16(9-11-19)27(41(34,35)36)42(37,38)39/h2-15,27H,1H3,(H,31,33)(H2,28,29,30)(H2,34,35,36)(H2,37,38,39)

AuxInfo 1/1/N:26,2,1,3,4,7,10,5,6,8,9,12,11,13,14,19,16,18,21,20,22,17,15,24,23,25,27,31,29,28,32,30,33,34,36,37,35,38,39,40,41,42/E:(8,9)(10,11)(34,35,36,37,38,39)(41,42)/gE:(3,4)/F:26,2,1,3,4,7,10,5,6,8,9,12,11,13,14,19,16,18,21,20,22,17,15,24,23,25,27,31,29,28,32,30,33,36,37,34,38,39,35,40,41,42/E:(8,9)(10,11)(34,35,37,38)(36,39)(41,42)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2;d5;s6;s1;;;;;;s3d11;d13s15s16;s4d12;s5d6;d7s12;s8d9;d10s11;d15;s15;s18;;s19;d14s23;s14d24;s13s20s23;s24;s21s25;d25;;;;;;;s22s26;s27d34s36s37;s27d35s38s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s26;s27;s31;s31;s32;s36;s37;s38;s39;/rC:.1777,3.3609,0;-.0486,-4.2874,0;-.1272,2.4085,0;.9301,-4.4925,0;5.5251,-4.593,0;5.8884,-2.8964,0;-.3592,-3.3314,0;4.5422,-4.3825,0;4.9055,-2.686,0;1.1606,3.5713,0;1.5238,1.8747,0;1.2909,-2.7953,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.6015,-3.7513,0;6.1932,-3.8489,0;.309,-2.5805,0;4.2274,-3.4279,0;1.8387,2.8293,0;-.9578,-1.3181,0;-1.8258,.1969,0;2.5793,-3.9607,0;3.1242,3.9901,0;7.9044,-4.2153,0;-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;7.136,-3.0281,0;6.7172,-4.9837,0;9.0916,-3.4468,0;8.3232,-2.2596,0;8.6729,-5.4025,0;7.4857,-6.1709,0;2.8165,3.0386,0;8.1138,-3.2374,0;7.6951,-5.1931,0;-.1579,3.7315,0;-.3827,-4.6594,0;-.6161,2.3038,0;1.0846,-4.968,0;5.6796,-5.0685,0;6.224,-2.5258,0;-.8486,-3.2288,0;4.2082,-4.7546,0;4.7531,-2.2097,0;1.3131,4.0475,0;1.8578,1.5026,0;1.6266,-2.4247,0;1.092,-.8146,0;-3.1265,-1.5674,0;2.6484,4.1439,0;3.5999,3.8362,0;3.278,4.4658,0;8.3933,-4.32,0;-2.2588,1.4469,0;-1.3928,1.4469,0;3.0958,-2.7428,0;9.4268,-3.0758,0;7.9521,-1.9245,0;8.8267,-5.8783,0;7.0099,-6.3247,0;

Duplicates CHEMBL104077

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104077.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104077.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104077.sdf

Formula	C₂₇H₂₅N₅O₈P₂
MW	609.47
InChIKey	CEUUJOBSKLTCBL-WRYCZEPRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	13
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	3.63
logP	4.9388
PSA	229.74
MR	156.352
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.3947
PM7_Total_Energy_ev	-7301.82389
PM7_Electronic_Energy_ev	-64416.0123
PM7_Dipole_Debye	7.34111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	557.93
PM7_COSMO_Volue_cubic_ang	659.64
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	2.9099423471349826
OPENEYE_Name	[[4-[[3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]phenyl]-phosphono-methyl]phosphonic acid
SMILES	c1cc(cc(c1)OC)c2cn(c3c2c(ncn3)N)c4cccc(c4)C(=O)Nc5ccc(cc5)C(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	COc1cccc(c1)c1cn(c2c1c(N)ncn2)c1cccc(c1)C(=O)Nc1ccc(cc1)C(P(=O)(O)O)P(=O)(O)O
InChI	1/C27H25N5O8P2/c1-40-21-7-3-4-17(13-21)22-14-32(25-23(22)24(28)29-15-30-25)20-6-2-5-18(12-20)26(33)31-19-10-8-16(9-11-19)27(41(34,35)36)42(37,38)39/h2-15,27H,1H3,(H,31,33)(H2,28,29,30)(H2,34,35,36)(H2,37,38,39)/f/h31,34-35,37-38H,28H2
InChI_3D	1S/C27H25N5O8P2/c1-40-21-7-3-4-17(13-21)22-14-32(25-23(22)24(28)29-15-30-25)20-6-2-5-18(12-20)26(33)31-19-10-8-16(9-11-19)27(41(34,35)36)42(37,38)39/h2-15,27H,1H3,(H,31,33)(H2,28,29,30)(H2,34,35,36)(H2,37,38,39)
AuxInfo	1/1/N:26,2,1,3,4,7,10,5,6,8,9,12,11,13,14,19,16,18,21,20,22,17,15,24,23,25,27,31,29,28,32,30,33,34,36,37,35,38,39,40,41,42/E:(8,9)(10,11)(34,35,36,37,38,39)(41,42)/gE:(3,4)/F:26,2,1,3,4,7,10,5,6,8,9,12,11,13,14,19,16,18,21,20,22,17,15,24,23,25,27,31,29,28,32,30,33,36,37,34,38,39,35,40,41,42/E:(8,9)(10,11)(34,35,37,38)(36,39)(41,42)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2;d5;s6;s1;;;;;;s3d11;d13s15s16;s4d12;s5d6;d7s12;s8d9;d10s11;d15;s15;s18;;s19;d14s23;s14d24;s13s20s23;s24;s21s25;d25;;;;;;;s22s26;s27d34s36s37;s27d35s38s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s26;s27;s31;s31;s32;s36;s37;s38;s39;/rC:.1777,3.3609,0;-.0486,-4.2874,0;-.1272,2.4085,0;.9301,-4.4925,0;5.5251,-4.593,0;5.8884,-2.8964,0;-.3592,-3.3314,0;4.5422,-4.3825,0;4.9055,-2.686,0;1.1606,3.5713,0;1.5238,1.8747,0;1.2909,-2.7953,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.6015,-3.7513,0;6.1932,-3.8489,0;.309,-2.5805,0;4.2274,-3.4279,0;1.8387,2.8293,0;-.9578,-1.3181,0;-1.8258,.1969,0;2.5793,-3.9607,0;3.1242,3.9901,0;7.9044,-4.2153,0;-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;7.136,-3.0281,0;6.7172,-4.9837,0;9.0916,-3.4468,0;8.3232,-2.2596,0;8.6729,-5.4025,0;7.4857,-6.1709,0;2.8165,3.0386,0;8.1138,-3.2374,0;7.6951,-5.1931,0;-.1579,3.7315,0;-.3827,-4.6594,0;-.6161,2.3038,0;1.0846,-4.968,0;5.6796,-5.0685,0;6.224,-2.5258,0;-.8486,-3.2288,0;4.2082,-4.7546,0;4.7531,-2.2097,0;1.3131,4.0475,0;1.8578,1.5026,0;1.6266,-2.4247,0;1.092,-.8146,0;-3.1265,-1.5674,0;2.6484,4.1439,0;3.5999,3.8362,0;3.278,4.4658,0;8.3933,-4.32,0;-2.2588,1.4469,0;-1.3928,1.4469,0;3.0958,-2.7428,0;9.4268,-3.0758,0;7.9521,-1.9245,0;8.8267,-5.8783,0;7.0099,-6.3247,0;
Duplicates	CHEMBL104077
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104077.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104077.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104077.sdf