CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189048 (2531078)

Formula C₂₅H₂₇N₇O₂

MW 457.53

InChIKey PBYFTEQMYYKIPS-AUUPLWOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 3.8096

PSA 129.03

MR 133.905

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.65373

PM7_Total_Energy_ev -5327.92624

PM7_Electronic_Energy_ev -53258.26489

PM7_Dipole_Debye 3.55869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.429

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 409.2

PM7_COSMO_Volue_cubic_ang 537.7

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 8.429

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 2.5581431971062316

OPENEYE_Name (1~{S},2~{S},3~{R},4~{R})-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

SMILES c1cc(cc(c1)Nc2nc3c(cc[nH]3)c(n2)NC4C5C=CC(C5)C4C(=O)N)C(=O)N6CCCC6

Canonical_SMILES NC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1Nc1nc(Nc3cccc(c3)C(=O)N3CCCC3)nc3c1cc[nH]3)C2

InChI 1/C25H27N7O2/c26-21(33)19-14-6-7-15(12-14)20(19)29-23-18-8-9-27-22(18)30-25(31-23)28-17-5-3-4-16(13-17)24(34)32-10-1-2-11-32/h3-9,13-15,19-20H,1-2,10-12H2,(H2,26,33)(H3,27,28,29,30,31)/f/h27-29H,26H2

InChI_3D 1S/C25H27N7O2/c26-21(33)19-14-6-7-15(12-14)20(19)29-23-18-8-9-27-22(18)30-25(31-23)28-17-5-3-4-16(13-17)24(34)32-10-1-2-11-32/h3-9,13-15,19-20H,1-2,10-12H2,(H2,26,33)(H3,27,28,29,30,31)/t14-,15+,19+,20-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,13,14,4,6,20,21,19,5,22,23,8,9,7,24,25,16,10,11,15,12,30,28,31,32,26,27,29,34,33/E:(1,2)(10,11)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;d7;s7;;;d13;s8;;;s17;;s17;s18;s13s19;s14s19;s16s22;s23s24;s10d12;d11s12;s6s10;s15s20s21;s16;s9s12;s11s25;d15;d16;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s30;s30;s31;s32;/rC:-5.3044,.1873,0;-6.1683,-.3165,0;-4.4332,-.3141,0;;-5.2986,-1.8179,0;.592,-.8146,0;-.9578,-.311,0;-6.1698,-1.3165,0;-4.4258,-1.3192,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-4.0293,3.9826,0;-4.6852,3.2041,0;-7.6854,-2.1914,0;-1.1741,3.7327,0;-8.1887,-4.7332,0;-7.1872,-4.7348,0;-4.0086,3.3129,0;-8.4937,-3.781,0;-6.8739,-3.7835,0;-3.0441,3.8114,0;-4.3446,2.2447,0;-2.6855,2.8504,0;-3.3413,2.0719,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.6855,-3.1914,0;-.3057,3.2368,0;-3.5591,-1.818,0;-1.8258,1.1969,0;-8.5514,-1.6914,0;-1.1789,4.7327,0;-5.3058,.6873,0;-6.6017,-.0671,0;-4.0013,-.0622,0;.1545,.4755,0;-5.2994,-2.3179,0;1.092,-.8146,0;-4.2004,4.4524,0;-5.1772,3.2933,0;-8.1376,-5.2306,0;-8.6781,-4.8356,0;-6.6984,-4.8403,0;-7.2406,-5.232,0;-4.5081,3.335,0;-4.116,3.8013,0;-8.9509,-3.9833,0;-8.7436,-3.3479,0;-6.6227,-3.3512,0;-6.4178,-3.9884,0;-2.7248,4.1961,0;-4.6667,1.8623,0;-2.3635,2.4679,0;-3.5114,1.6017,0;.1545,-2.1049,0;-.3033,2.7369,0;.1261,3.4889,0;-3.5584,-2.318,0;-1.3928,1.4469,0;

Duplicates CHEMBL5189048

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189048.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189048.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189048.sdf

Formula	C₂₅H₂₇N₇O₂
MW	457.53
InChIKey	PBYFTEQMYYKIPS-AUUPLWOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	3.8096
PSA	129.03
MR	133.905
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.65373
PM7_Total_Energy_ev	-5327.92624
PM7_Electronic_Energy_ev	-53258.26489
PM7_Dipole_Debye	3.55869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.429
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	409.2
PM7_COSMO_Volue_cubic_ang	537.7
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	8.429
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	2.5581431971062316
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{R})-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES	c1cc(cc(c1)Nc2nc3c(cc[nH]3)c(n2)NC4C5C=CC(C5)C4C(=O)N)C(=O)N6CCCC6
Canonical_SMILES	NC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1Nc1nc(Nc3cccc(c3)C(=O)N3CCCC3)nc3c1cc[nH]3)C2
InChI	1/C25H27N7O2/c26-21(33)19-14-6-7-15(12-14)20(19)29-23-18-8-9-27-22(18)30-25(31-23)28-17-5-3-4-16(13-17)24(34)32-10-1-2-11-32/h3-9,13-15,19-20H,1-2,10-12H2,(H2,26,33)(H3,27,28,29,30,31)/f/h27-29H,26H2
InChI_3D	1S/C25H27N7O2/c26-21(33)19-14-6-7-15(12-14)20(19)29-23-18-8-9-27-22(18)30-25(31-23)28-17-5-3-4-16(13-17)24(34)32-10-1-2-11-32/h3-9,13-15,19-20H,1-2,10-12H2,(H2,26,33)(H3,27,28,29,30,31)/t14-,15+,19+,20-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,13,14,4,6,20,21,19,5,22,23,8,9,7,24,25,16,10,11,15,12,30,28,31,32,26,27,29,34,33/E:(1,2)(10,11)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;d7;s7;;;d13;s8;;;s17;;s17;s18;s13s19;s14s19;s16s22;s23s24;s10d12;d11s12;s6s10;s15s20s21;s16;s9s12;s11s25;d15;d16;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s30;s30;s31;s32;/rC:-5.3044,.1873,0;-6.1683,-.3165,0;-4.4332,-.3141,0;;-5.2986,-1.8179,0;.592,-.8146,0;-.9578,-.311,0;-6.1698,-1.3165,0;-4.4258,-1.3192,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-4.0293,3.9826,0;-4.6852,3.2041,0;-7.6854,-2.1914,0;-1.1741,3.7327,0;-8.1887,-4.7332,0;-7.1872,-4.7348,0;-4.0086,3.3129,0;-8.4937,-3.781,0;-6.8739,-3.7835,0;-3.0441,3.8114,0;-4.3446,2.2447,0;-2.6855,2.8504,0;-3.3413,2.0719,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.6855,-3.1914,0;-.3057,3.2368,0;-3.5591,-1.818,0;-1.8258,1.1969,0;-8.5514,-1.6914,0;-1.1789,4.7327,0;-5.3058,.6873,0;-6.6017,-.0671,0;-4.0013,-.0622,0;.1545,.4755,0;-5.2994,-2.3179,0;1.092,-.8146,0;-4.2004,4.4524,0;-5.1772,3.2933,0;-8.1376,-5.2306,0;-8.6781,-4.8356,0;-6.6984,-4.8403,0;-7.2406,-5.232,0;-4.5081,3.335,0;-4.116,3.8013,0;-8.9509,-3.9833,0;-8.7436,-3.3479,0;-6.6227,-3.3512,0;-6.4178,-3.9884,0;-2.7248,4.1961,0;-4.6667,1.8623,0;-2.3635,2.4679,0;-3.5114,1.6017,0;.1545,-2.1049,0;-.3033,2.7369,0;.1261,3.4889,0;-3.5584,-2.318,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5189048
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189048.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189048.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189048.sdf