CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189375_p0 (2531437)

Formula C₂₆H₂₇N₇O

MW 453.55

InChIKey VEMWMGUQXCHQTF-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.4817

PSA 74.24

MR 143.017

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.81143

PM7_Total_Energy_ev -5153.81303

PM7_Electronic_Energy_ev -47940.37883

PM7_Dipole_Debye 2.94065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.532

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 462.2

PM7_COSMO_Volue_cubic_ang 538.17

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 7.532

PM7_Energy_Gap_ev 6.759

PM7_Global_Hardness_ev 3.3795

PM7_Global_Softness_ev 0.2959017606154757

PM7_Chemical_Potential_ev -4.1525

PM7_Electronigativity_ev 4.1525

PM7_Back_Donation_Energy_ev -0.844875

PM7_Electrophilicity_ev 2.5511549415594024

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

SMILES c1ccc2c(c1)ccn2c3c4cc[nH]c4nc(n3)Nc5ccc(cc5OC)N6CCN(CC6)C

Canonical_SMILES COc1cc(ccc1Nc1nc2[nH]ccc2c(n1)n1ccc2c1cccc2)N1CCN(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)/f/h27-28H

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)

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:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.8146,7.5388,0;3.5042,6.5882,0;4.8001,1.891,0;2.6938,-.3125,0;2.1667,8.0821,0;5.6148,2.4828,0;3.2858,.5023,0;1.736,-.0012,0;3.9853,2.4828,0;1.736,1.0058,0;3.1508,8.2868,0;2.52,6.3835,0;1.8463,7.1294,0;4.2965,3.4406,0;3.0028,2.268,0;2.645,3.9758,0;2.7984,9.9812,0;4.4452,9.4356,0;3.1146,10.9353,0;4.7613,10.3897,0;4.4121,12.0935,0;.5541,5.976,0;3.6244,4.1811,0;2.3342,3.0192,0;5.3036,3.4407,0;2.6938,1.3169,0;3.4653,9.2361,0;4.0976,11.1443,0;1.9769,4.7199,0;.8672,6.9257,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.3041,7.6407,0;3.8376,6.2157,0;4.8001,1.391,0;2.8483,-.788,0;1.8348,8.4561,0;6.0904,2.3283,0;3.7858,.5023,0;2.4891,9.5885,0;2.3581,10.2181,0;4.9399,9.3627,0;4.4588,8.9358,0;2.6197,11.0068,0;3.0981,11.4351,0;5.073,10.7807,0;5.201,10.1516,0;3.9375,12.2508,0;4.5694,12.5681,0;4.8867,11.9362,0;1.029,5.8194,0;.0793,6.1326,0;.3975,5.5012,0;5.5975,3.8452,0;1.4877,4.6166,0;

Duplicates CHEMBL5189375_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189375_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189375_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189375_p0.sdf

Formula	C₂₆H₂₇N₇O
MW	453.55
InChIKey	VEMWMGUQXCHQTF-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.4817
PSA	74.24
MR	143.017
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.81143
PM7_Total_Energy_ev	-5153.81303
PM7_Electronic_Energy_ev	-47940.37883
PM7_Dipole_Debye	2.94065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.532
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	462.2
PM7_COSMO_Volue_cubic_ang	538.17
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	7.532
PM7_Energy_Gap_ev	6.759
PM7_Global_Hardness_ev	3.3795
PM7_Global_Softness_ev	0.2959017606154757
PM7_Chemical_Potential_ev	-4.1525
PM7_Electronigativity_ev	4.1525
PM7_Back_Donation_Energy_ev	-0.844875
PM7_Electrophilicity_ev	2.5511549415594024
OPENEYE_Name	4-indol-1-yl-~{N}-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-2-amine
SMILES	c1ccc2c(c1)ccn2c3c4cc[nH]c4nc(n3)Nc5ccc(cc5OC)N6CCN(CC6)C
Canonical_SMILES	COc1cc(ccc1Nc1nc2[nH]ccc2c(n1)n1ccc2c1cccc2)N1CCN(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)/f/h27-28H
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)
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:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.8146,7.5388,0;3.5042,6.5882,0;4.8001,1.891,0;2.6938,-.3125,0;2.1667,8.0821,0;5.6148,2.4828,0;3.2858,.5023,0;1.736,-.0012,0;3.9853,2.4828,0;1.736,1.0058,0;3.1508,8.2868,0;2.52,6.3835,0;1.8463,7.1294,0;4.2965,3.4406,0;3.0028,2.268,0;2.645,3.9758,0;2.7984,9.9812,0;4.4452,9.4356,0;3.1146,10.9353,0;4.7613,10.3897,0;4.4121,12.0935,0;.5541,5.976,0;3.6244,4.1811,0;2.3342,3.0192,0;5.3036,3.4407,0;2.6938,1.3169,0;3.4653,9.2361,0;4.0976,11.1443,0;1.9769,4.7199,0;.8672,6.9257,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.3041,7.6407,0;3.8376,6.2157,0;4.8001,1.391,0;2.8483,-.788,0;1.8348,8.4561,0;6.0904,2.3283,0;3.7858,.5023,0;2.4891,9.5885,0;2.3581,10.2181,0;4.9399,9.3627,0;4.4588,8.9358,0;2.6197,11.0068,0;3.0981,11.4351,0;5.073,10.7807,0;5.201,10.1516,0;3.9375,12.2508,0;4.5694,12.5681,0;4.8867,11.9362,0;1.029,5.8194,0;.0793,6.1326,0;.3975,5.5012,0;5.5975,3.8452,0;1.4877,4.6166,0;
Duplicates	CHEMBL5189375_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189375_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189375_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189375_p0.sdf