CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188174_p0 (2530127)

Formula C₂₆H₂₆N₆O₂

MW 454.53

InChIKey OGAUNMYAWNHHHI-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 4.4504

PSA 86.38

MR 139.255

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.58425

PM7_Total_Energy_ev -5250.01782

PM7_Electronic_Energy_ev -49360.92692

PM7_Dipole_Debye 3.70839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.566

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 437.31

PM7_COSMO_Volue_cubic_ang 545.28

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 7.566

PM7_Energy_Gap_ev 7.001

PM7_Global_Hardness_ev 3.5005

PM7_Global_Softness_ev 0.28567347521782605

PM7_Chemical_Potential_ev -4.0655

PM7_Electronigativity_ev 4.0655

PM7_Back_Donation_Energy_ev -0.875125

PM7_Electrophilicity_ev 2.3608470575632055

OPENEYE_Name 7-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indan-1-one

SMILES c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(cc5)N6CCN(CC6)C)C(=O)CC2

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2

InChI 1/C26H26N6O2/c1-31-13-15-32(16-14-31)19-8-6-18(7-9-19)28-26-29-24-20(11-12-27-24)25(30-26)34-22-4-2-3-17-5-10-21(33)23(17)22/h2-4,6-9,11-12H,5,10,13-16H2,1H3,(H2,27,28,29,30)/f/h27-28H

InChI_3D 1S/C26H26N6O2/c1-31-13-15-32(16-14-31)19-8-6-18(7-9-19)28-26-29-24-20(11-12-27-24)25(30-26)34-22-4-2-3-17-5-10-21(33)23(17)22/h2-4,6-9,11-12H,5,10,13-16H2,1H3,(H2,27,28,29,30)

AuxInfo 1/1/N:26,1,2,7,20,5,6,3,4,21,8,9,24,25,22,23,12,14,13,10,19,15,11,16,17,18,29,32,27,28,31,30,33,34/E:(6,7)(8,9)(13,14)(15,16)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;s8;;s2d11;s3d4;s5d6;d7s11;d10;s10;;s11;s12;s19s20;;;s22;s23;;s16d18;d17s18;s9s16;s13s22s23;s24s25s26;s14s18;d19;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s29;s32;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-5.9545,.5614,0;-6.8199,-.9424,0;-5.0832,.06,0;-5.9486,-1.4438,0;-3.5567,1.1937,0;;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-6.8184,.0576,0;-5.0759,-.9451,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.9403,3.3712,0;-3.3519,4.1851,0;-2.3505,4.291,0;-7.6837,1.5564,0;-8.549,.0528,0;-8.5549,2.0577,0;-9.4202,.5541,0;-10.2941,2.0578,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.6851,.5564,0;-9.4274,1.5591,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-5.9559,1.0614,0;-7.2529,-1.1924,0;-4.6513,.3119,0;-5.9494,-1.9438,0;-3.5558,.6937,0;.1545,.4755,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-7.1914,1.4694,0;-7.5129,2.0263,0;-8.8695,-.331,0;-8.2264,-.3292,0;-8.2333,2.4406,0;-8.8753,2.4415,0;-9.913,.6384,0;-9.5896,.0837,0;-10.5435,1.6245,0;-10.0447,2.4912,0;-10.7275,2.3072,0;.1545,-2.1049,0;-3.5584,-2.318,0;

Duplicates CHEMBL5188174_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188174_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188174_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188174_p0.sdf

Formula	C₂₆H₂₆N₆O₂
MW	454.53
InChIKey	OGAUNMYAWNHHHI-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	4.4504
PSA	86.38
MR	139.255
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.58425
PM7_Total_Energy_ev	-5250.01782
PM7_Electronic_Energy_ev	-49360.92692
PM7_Dipole_Debye	3.70839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.566
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	437.31
PM7_COSMO_Volue_cubic_ang	545.28
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	7.566
PM7_Energy_Gap_ev	7.001
PM7_Global_Hardness_ev	3.5005
PM7_Global_Softness_ev	0.28567347521782605
PM7_Chemical_Potential_ev	-4.0655
PM7_Electronigativity_ev	4.0655
PM7_Back_Donation_Energy_ev	-0.875125
PM7_Electrophilicity_ev	2.3608470575632055
OPENEYE_Name	7-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indan-1-one
SMILES	c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(cc5)N6CCN(CC6)C)C(=O)CC2
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2
InChI	1/C26H26N6O2/c1-31-13-15-32(16-14-31)19-8-6-18(7-9-19)28-26-29-24-20(11-12-27-24)25(30-26)34-22-4-2-3-17-5-10-21(33)23(17)22/h2-4,6-9,11-12H,5,10,13-16H2,1H3,(H2,27,28,29,30)/f/h27-28H
InChI_3D	1S/C26H26N6O2/c1-31-13-15-32(16-14-31)19-8-6-18(7-9-19)28-26-29-24-20(11-12-27-24)25(30-26)34-22-4-2-3-17-5-10-21(33)23(17)22/h2-4,6-9,11-12H,5,10,13-16H2,1H3,(H2,27,28,29,30)
AuxInfo	1/1/N:26,1,2,7,20,5,6,3,4,21,8,9,24,25,22,23,12,14,13,10,19,15,11,16,17,18,29,32,27,28,31,30,33,34/E:(6,7)(8,9)(13,14)(15,16)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;s8;;s2d11;s3d4;s5d6;d7s11;d10;s10;;s11;s12;s19s20;;;s22;s23;;s16d18;d17s18;s9s16;s13s22s23;s24s25s26;s14s18;d19;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s29;s32;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-5.9545,.5614,0;-6.8199,-.9424,0;-5.0832,.06,0;-5.9486,-1.4438,0;-3.5567,1.1937,0;;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-6.8184,.0576,0;-5.0759,-.9451,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.9403,3.3712,0;-3.3519,4.1851,0;-2.3505,4.291,0;-7.6837,1.5564,0;-8.549,.0528,0;-8.5549,2.0577,0;-9.4202,.5541,0;-10.2941,2.0578,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.6851,.5564,0;-9.4274,1.5591,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-5.9559,1.0614,0;-7.2529,-1.1924,0;-4.6513,.3119,0;-5.9494,-1.9438,0;-3.5558,.6937,0;.1545,.4755,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-7.1914,1.4694,0;-7.5129,2.0263,0;-8.8695,-.331,0;-8.2264,-.3292,0;-8.2333,2.4406,0;-8.8753,2.4415,0;-9.913,.6384,0;-9.5896,.0837,0;-10.5435,1.6245,0;-10.0447,2.4912,0;-10.7275,2.3072,0;.1545,-2.1049,0;-3.5584,-2.318,0;
Duplicates	CHEMBL5188174_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188174_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188174_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188174_p0.sdf