CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189375_p7 (2531438)

Formula C₂₆H₂₈N₇O

MW 454.55

InChIKey VEMWMGUQXCHQTF-SFBZUJNXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.6959

PSA 75.44

MR 143.98

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 271.38559

PM7_Total_Energy_ev -5160.90309

PM7_Electronic_Energy_ev -48553.73458

PM7_Dipole_Debye 28.32469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.887

PM7_LUMO_Energy_ev -3.971

PM7_COSMO_Area_square_ang 462.63

PM7_COSMO_Volue_cubic_ang 545.67

PM7_Electron_Affinity_ev 3.971

PM7_Ionization_Energy_ev 9.887

PM7_Energy_Gap_ev 5.916

PM7_Global_Hardness_ev 2.958

PM7_Global_Softness_ev 0.3380662609871535

PM7_Chemical_Potential_ev -6.929

PM7_Electronigativity_ev 6.929

PM7_Back_Donation_Energy_ev -0.7395

PM7_Electrophilicity_ev 8.115456558485462

OPENEYE_Name 4-indol-1-yl-~{N}-[2-methoxy-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-2-amine

SMILES c1ccc2c(c1)ccn2c3c4cc[nH]c4nc(n3)Nc5ccc(cc5OC)N6CC[NH+](CC6)C

Canonical_SMILES COc1cc(ccc1Nc1nc2[nH]ccc2c(n1)n1ccc2c1cccc2)N1CC[NH+](CC1)C

InChI 1/C26H27N7O/c1-31-13-15-32(16-14-31)19-7-8-21(23(17-19)34-2)28-26-29-24-20(9-11-27-24)25(30-26)33-12-10-18-5-3-4-6-22(18)33/h3-12,17H,13-16H2,1-2H3,(H2,27,28,29,30)/p+1/fC26H28N7O/h27-28,31H/q+1

InChI_3D 1S/C26H27N7O/c1-31-13-15-32(16-14-31)19-7-8-21(23(17-19)34-2)28-26-29-24-20(9-11-27-24)25(30-26)33-12-10-18-5-3-4-6-22(18)33/h3-12,17H,13-16H2,1-2H3,(H2,27,28,29,30)/p+1

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,7,8,10,11,23,24,21,22,9,12,15,13,16,14,17,18,19,20,29,33,27,28,32,31,30,34/E:(13,14)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d7;d8;d3s8;s7;d4s12;s5d9;s6;s9d16;d13;s13;;;;s21;s22;;;s18d20;d19s20;s10s18;s11s14s19;s15s21s22;s23s24s25;s16s20;s17s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s29;s33;s32;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.9238,7.3671,0;1.6135,6.4165,0;4.8001,1.891,0;2.6938,-.3125,0;3.5748,6.8334,0;5.6148,2.4828,0;3.2858,.5023,0;1.736,-.0012,0;3.9853,2.4828,0;1.736,1.0058,0;2.901,7.5794,0;2.2873,5.6705,0;3.2714,5.8752,0;4.2965,3.4406,0;3.0028,2.268,0;2.645,3.9758,0;2.7634,9.9846,0;4.4149,9.4535,0;3.0711,10.9415,0;4.7226,10.4104,0;3.3887,12.7784,0;4.9195,5.3425,0;3.6244,4.1811,0;2.3342,3.0192,0;5.3036,3.4407,0;2.6938,1.3169,0;3.4368,9.2454,0;4.0522,11.1591,0;1.9769,4.7199,0;3.9416,5.1331,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.5887,7.7382,0;1.1244,6.3124,0;4.8001,1.391,0;2.8483,-.788,0;4.0634,6.9396,0;6.0904,2.3283,0;3.7858,.5023,0;2.4575,9.5891,0;2.321,10.2176,0;4.9102,9.385,0;4.4329,8.9539,0;2.5756,11.0086,0;3.0502,11.441,0;5.0308,10.8041,0;5.1643,10.1761,0;2.926,12.5888,0;3.8513,12.968,0;3.1991,13.241,0;5.0242,4.8536,0;4.8147,5.8315,0;5.4084,5.4473,0;5.5975,3.8452,0;1.4877,4.6166,0;4.476,11.4245,0;

Duplicates CHEMBL5189375_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189375_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189375_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189375_p7.sdf

Formula	C₂₆H₂₈N₇O
MW	454.55
InChIKey	VEMWMGUQXCHQTF-SFBZUJNXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.6959
PSA	75.44
MR	143.98
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	271.38559
PM7_Total_Energy_ev	-5160.90309
PM7_Electronic_Energy_ev	-48553.73458
PM7_Dipole_Debye	28.32469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.887
PM7_LUMO_Energy_ev	-3.971
PM7_COSMO_Area_square_ang	462.63
PM7_COSMO_Volue_cubic_ang	545.67
PM7_Electron_Affinity_ev	3.971
PM7_Ionization_Energy_ev	9.887
PM7_Energy_Gap_ev	5.916
PM7_Global_Hardness_ev	2.958
PM7_Global_Softness_ev	0.3380662609871535
PM7_Chemical_Potential_ev	-6.929
PM7_Electronigativity_ev	6.929
PM7_Back_Donation_Energy_ev	-0.7395
PM7_Electrophilicity_ev	8.115456558485462
OPENEYE_Name	4-indol-1-yl-~{N}-[2-methoxy-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-2-amine
SMILES	c1ccc2c(c1)ccn2c3c4cc[nH]c4nc(n3)Nc5ccc(cc5OC)N6CC[NH+](CC6)C
Canonical_SMILES	COc1cc(ccc1Nc1nc2[nH]ccc2c(n1)n1ccc2c1cccc2)N1CC[NH+](CC1)C
InChI	1/C26H27N7O/c1-31-13-15-32(16-14-31)19-7-8-21(23(17-19)34-2)28-26-29-24-20(9-11-27-24)25(30-26)33-12-10-18-5-3-4-6-22(18)33/h3-12,17H,13-16H2,1-2H3,(H2,27,28,29,30)/p+1/fC26H28N7O/h27-28,31H/q+1
InChI_3D	1S/C26H27N7O/c1-31-13-15-32(16-14-31)19-7-8-21(23(17-19)34-2)28-26-29-24-20(9-11-27-24)25(30-26)33-12-10-18-5-3-4-6-22(18)33/h3-12,17H,13-16H2,1-2H3,(H2,27,28,29,30)/p+1
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,7,8,10,11,23,24,21,22,9,12,15,13,16,14,17,18,19,20,29,33,27,28,32,31,30,34/E:(13,14)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d7;d8;d3s8;s7;d4s12;s5d9;s6;s9d16;d13;s13;;;;s21;s22;;;s18d20;d19s20;s10s18;s11s14s19;s15s21s22;s23s24s25;s16s20;s17s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s29;s33;s32;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.9238,7.3671,0;1.6135,6.4165,0;4.8001,1.891,0;2.6938,-.3125,0;3.5748,6.8334,0;5.6148,2.4828,0;3.2858,.5023,0;1.736,-.0012,0;3.9853,2.4828,0;1.736,1.0058,0;2.901,7.5794,0;2.2873,5.6705,0;3.2714,5.8752,0;4.2965,3.4406,0;3.0028,2.268,0;2.645,3.9758,0;2.7634,9.9846,0;4.4149,9.4535,0;3.0711,10.9415,0;4.7226,10.4104,0;3.3887,12.7784,0;4.9195,5.3425,0;3.6244,4.1811,0;2.3342,3.0192,0;5.3036,3.4407,0;2.6938,1.3169,0;3.4368,9.2454,0;4.0522,11.1591,0;1.9769,4.7199,0;3.9416,5.1331,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.5887,7.7382,0;1.1244,6.3124,0;4.8001,1.391,0;2.8483,-.788,0;4.0634,6.9396,0;6.0904,2.3283,0;3.7858,.5023,0;2.4575,9.5891,0;2.321,10.2176,0;4.9102,9.385,0;4.4329,8.9539,0;2.5756,11.0086,0;3.0502,11.441,0;5.0308,10.8041,0;5.1643,10.1761,0;2.926,12.5888,0;3.8513,12.968,0;3.1991,13.241,0;5.0242,4.8536,0;4.8147,5.8315,0;5.4084,5.4473,0;5.5975,3.8452,0;1.4877,4.6166,0;4.476,11.4245,0;
Duplicates	CHEMBL5189375_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189375_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189375_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189375_p7.sdf