CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101795 (1931)

Formula C₂₇H₂₅N₅O₈P₂

MW 609.47

InChIKey GUXOVNXSTZVJHP-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 -299.77398

PM7_Total_Energy_ev -7301.79818

PM7_Electronic_Energy_ev -62488.94389

PM7_Dipole_Debye 4.92257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 562.2

PM7_COSMO_Volue_cubic_ang 651.98

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 3.0391522831050226

OPENEYE_Name [[4-[[4-[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)c4ccc(cc4)C(=O)Nc5ccc(cc5)C(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES COc1cccc(c1)c1cn(c2c1c(N)ncn2)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(P(=O)(O)O)P(=O)(O)O

InChI 1/C27H25N5O8P2/c1-40-21-4-2-3-18(13-21)22-14-32(25-23(22)24(28)29-15-30-25)20-11-7-16(8-12-20)26(33)31-19-9-5-17(6-10-19)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/c1-40-21-4-2-3-18(13-21)22-14-32(25-23(22)24(28)29-15-30-25)20-11-7-16(8-12-20)26(33)31-19-9-5-17(6-10-19)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:26,1,2,11,5,6,3,4,9,10,7,8,12,13,14,18,19,16,21,20,22,17,15,24,23,25,27,31,29,28,32,30,33,34,36,37,35,38,39,40,41,42/E:(5,6)(7,8)(9,10)(11,12)(34,35,36,37,38,39)(41,42)/gE:(3,4)/F:26,1,2,11,5,6,3,4,9,10,7,8,12,13,14,18,19,16,21,20,22,17,15,24,23,25,27,31,29,28,32,30,33,36,37,34,38,39,35,40,41,42/E:(5,6)(7,8)(9,10)(11,12)(34,35,37,38)(36,39)(41,42)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;;;;s2d12;d13s15s16;s3d4;s5d6;s7d8;s9d10;d11s12;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;-.1272,2.4085,0;-.0486,-4.2874,0;1.6015,-3.7513,0;2.1686,-8.3095,0;3.8187,-7.7735,0;-.3592,-3.3314,0;1.2909,-2.7953,0;1.858,-7.3535,0;3.5081,-6.8174,0;1.1606,3.5713,0;1.5238,1.8747,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;.9301,-4.4925,0;3.1474,-8.5146,0;.309,-2.5805,0;2.5262,-6.6026,0;1.8387,2.8293,0;-.9578,-1.3181,0;-1.8258,.1969,0;1.2391,-5.4436,0;3.1242,3.9901,0;3.6881,-10.179,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;2.2172,-5.6515,0;.5699,-6.1867,0;4.3302,-8.919,0;2.428,-9.5369,0;4.9481,-10.8211,0;5.5902,-9.5611,0;3.046,-11.4391,0;1.7859,-10.797,0;2.8165,3.0386,0;4.6391,-9.87,0;2.737,-10.488,0;-.1579,3.7315,0;-.6161,2.3038,0;-.3827,-4.6594,0;2.0904,-3.856,0;1.8345,-8.6816,0;4.3076,-7.8781,0;-.8486,-3.2288,0;1.6266,-2.4247,0;1.3686,-7.251,0;3.8438,-6.4469,0;1.3131,4.0475,0;1.8578,1.5026,0;1.092,-.8146,0;-3.1265,-1.5674,0;2.6484,4.1439,0;3.5999,3.8362,0;3.278,4.4658,0;3.8425,-10.6546,0;-2.2588,1.4469,0;-1.3928,1.4469,0;2.5518,-5.28,0;5.4372,-10.9251,0;5.6942,-9.072,0;2.7114,-11.8106,0;1.4144,-10.4624,0;

Duplicates CHEMBL101795

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101795.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101795.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101795.sdf

Formula	C₂₇H₂₅N₅O₈P₂
MW	609.47
InChIKey	GUXOVNXSTZVJHP-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	-299.77398
PM7_Total_Energy_ev	-7301.79818
PM7_Electronic_Energy_ev	-62488.94389
PM7_Dipole_Debye	4.92257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	562.2
PM7_COSMO_Volue_cubic_ang	651.98
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	3.0391522831050226
OPENEYE_Name	[[4-[[4-[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)c4ccc(cc4)C(=O)Nc5ccc(cc5)C(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	COc1cccc(c1)c1cn(c2c1c(N)ncn2)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(P(=O)(O)O)P(=O)(O)O
InChI	1/C27H25N5O8P2/c1-40-21-4-2-3-18(13-21)22-14-32(25-23(22)24(28)29-15-30-25)20-11-7-16(8-12-20)26(33)31-19-9-5-17(6-10-19)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/c1-40-21-4-2-3-18(13-21)22-14-32(25-23(22)24(28)29-15-30-25)20-11-7-16(8-12-20)26(33)31-19-9-5-17(6-10-19)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:26,1,2,11,5,6,3,4,9,10,7,8,12,13,14,18,19,16,21,20,22,17,15,24,23,25,27,31,29,28,32,30,33,34,36,37,35,38,39,40,41,42/E:(5,6)(7,8)(9,10)(11,12)(34,35,36,37,38,39)(41,42)/gE:(3,4)/F:26,1,2,11,5,6,3,4,9,10,7,8,12,13,14,18,19,16,21,20,22,17,15,24,23,25,27,31,29,28,32,30,33,36,37,34,38,39,35,40,41,42/E:(5,6)(7,8)(9,10)(11,12)(34,35,37,38)(36,39)(41,42)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;;;;s2d12;d13s15s16;s3d4;s5d6;s7d8;s9d10;d11s12;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;-.1272,2.4085,0;-.0486,-4.2874,0;1.6015,-3.7513,0;2.1686,-8.3095,0;3.8187,-7.7735,0;-.3592,-3.3314,0;1.2909,-2.7953,0;1.858,-7.3535,0;3.5081,-6.8174,0;1.1606,3.5713,0;1.5238,1.8747,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;.9301,-4.4925,0;3.1474,-8.5146,0;.309,-2.5805,0;2.5262,-6.6026,0;1.8387,2.8293,0;-.9578,-1.3181,0;-1.8258,.1969,0;1.2391,-5.4436,0;3.1242,3.9901,0;3.6881,-10.179,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;2.2172,-5.6515,0;.5699,-6.1867,0;4.3302,-8.919,0;2.428,-9.5369,0;4.9481,-10.8211,0;5.5902,-9.5611,0;3.046,-11.4391,0;1.7859,-10.797,0;2.8165,3.0386,0;4.6391,-9.87,0;2.737,-10.488,0;-.1579,3.7315,0;-.6161,2.3038,0;-.3827,-4.6594,0;2.0904,-3.856,0;1.8345,-8.6816,0;4.3076,-7.8781,0;-.8486,-3.2288,0;1.6266,-2.4247,0;1.3686,-7.251,0;3.8438,-6.4469,0;1.3131,4.0475,0;1.8578,1.5026,0;1.092,-.8146,0;-3.1265,-1.5674,0;2.6484,4.1439,0;3.5999,3.8362,0;3.278,4.4658,0;3.8425,-10.6546,0;-2.2588,1.4469,0;-1.3928,1.4469,0;2.5518,-5.28,0;5.4372,-10.9251,0;5.6942,-9.072,0;2.7114,-11.8106,0;1.4144,-10.4624,0;
Duplicates	CHEMBL101795
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101795.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101795.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101795.sdf