CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188877_p7 (2530889)

Formula C₂₆H₂₈N₇O₃

MW 486.55

InChIKey QVYHHOJUOOLZNI-LLENFOMBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 4.0682

PSA 109.7

MR 144.505

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.85352

PM7_Total_Energy_ev -5751.87314

PM7_Electronic_Energy_ev -55228.76806

PM7_Dipole_Debye 32.24716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.836

PM7_LUMO_Energy_ev -4.007

PM7_COSMO_Area_square_ang 471.26

PM7_COSMO_Volue_cubic_ang 571.97

PM7_Electron_Affinity_ev 4.007

PM7_Ionization_Energy_ev 9.836

PM7_Energy_Gap_ev 5.829

PM7_Global_Hardness_ev 2.9145

PM7_Global_Softness_ev 0.343112026076514

PM7_Chemical_Potential_ev -6.9215

PM7_Electronigativity_ev 6.9215

PM7_Back_Donation_Energy_ev -0.728625

PM7_Electrophilicity_ev 8.218761751586893

OPENEYE_Name 7-[[2-[[2-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-3-pyridyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indan-1-one

SMILES c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(nc5OC)N6CC[NH+](CC6)C)C(=O)CC2

Canonical_SMILES COc1nc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2)N1CC[NH+](CC1)C

InChI 1/C26H27N7O3/c1-32-12-14-33(15-13-32)21-9-7-18(25(29-21)35-2)28-26-30-23-17(10-11-27-23)24(31-26)36-20-5-3-4-16-6-8-19(34)22(16)20/h3-5,7,9-11H,6,8,12-15H2,1-2H3,(H2,27,28,30,31)/p+1/fC26H28N7O3/h27-28,32H/q+1

InChI_3D 1S/C26H27N7O3/c1-32-12-14-33(15-13-32)21-9-7-18(25(29-21)35-2)28-26-30-23-17(10-11-27-23)24(31-26)36-20-5-3-4-16-6-8-19(34)22(16)20/h3-5,7,9-11H,6,8,12-15H2,1-2H3,(H2,27,28,30,31)/p+1

AuxInfo 1/1/N:25,26,1,2,4,19,3,20,5,6,7,23,24,21,22,10,8,11,18,12,14,9,13,15,16,17,30,33,28,27,29,32,31,34,36,35/E:(12,13)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;s6;;s2d9;s3;d4s9;d8;s5;s8;d11;;s9;s10;s18s19;;;s21;s22;;;s13d17;d14s16;d15s17;s7s13;s14s21s22;s23s24s25;s11s17;d18;s12s15;s16s26;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s30;s33;s32;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-5.0787,.0549,0;-3.5567,1.1937,0;-5.9433,.5575,0;;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-5.0759,-.9451,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-6.8139,.0549,0;-1.8258,.1969,0;-5.9464,-1.4477,0;-2.6938,-1.3168,0;-1.9403,3.3712,0;-3.3519,4.1851,0;-2.3505,4.291,0;-7.6726,1.5575,0;-8.5445,.0577,0;-8.5416,2.0626,0;-9.4135,.5629,0;-10.0067,3.2152,0;-5.0761,-2.9452,0;-1.8258,-1.8147,0;-6.8199,-.9502,0;-2.6938,-.311,0;0,-1.6294,0;-7.6784,.5575,0;-9.4163,1.5678,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-5.9435,-2.4477,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-4.6457,.3049,0;-3.5558,.6937,0;-5.9426,1.0575,0;.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;-7.1807,1.4683,0;-7.4998,2.0266,0;-8.8667,-.3247,0;-8.2236,-.3257,0;-8.2183,2.4441,0;-8.8603,2.4478,0;-9.9059,.6493,0;-9.585,.0932,0;-9.536,3.3839,0;-10.4774,3.0465,0;-10.1754,3.6859,0;-4.8273,-2.5114,0;-5.3248,-3.3789,0;-4.6423,-3.1939,0;.1545,-2.1049,0;-3.5584,-2.318,0;-9.9088,1.4815,0;

Duplicates CHEMBL5188877_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188877_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188877_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188877_p7.sdf

Formula	C₂₆H₂₈N₇O₃
MW	486.55
InChIKey	QVYHHOJUOOLZNI-LLENFOMBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	4.0682
PSA	109.7
MR	144.505
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.85352
PM7_Total_Energy_ev	-5751.87314
PM7_Electronic_Energy_ev	-55228.76806
PM7_Dipole_Debye	32.24716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.836
PM7_LUMO_Energy_ev	-4.007
PM7_COSMO_Area_square_ang	471.26
PM7_COSMO_Volue_cubic_ang	571.97
PM7_Electron_Affinity_ev	4.007
PM7_Ionization_Energy_ev	9.836
PM7_Energy_Gap_ev	5.829
PM7_Global_Hardness_ev	2.9145
PM7_Global_Softness_ev	0.343112026076514
PM7_Chemical_Potential_ev	-6.9215
PM7_Electronigativity_ev	6.9215
PM7_Back_Donation_Energy_ev	-0.728625
PM7_Electrophilicity_ev	8.218761751586893
OPENEYE_Name	7-[[2-[[2-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-3-pyridyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indan-1-one
SMILES	c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(nc5OC)N6CC[NH+](CC6)C)C(=O)CC2
Canonical_SMILES	COc1nc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2)N1CC[NH+](CC1)C
InChI	1/C26H27N7O3/c1-32-12-14-33(15-13-32)21-9-7-18(25(29-21)35-2)28-26-30-23-17(10-11-27-23)24(31-26)36-20-5-3-4-16-6-8-19(34)22(16)20/h3-5,7,9-11H,6,8,12-15H2,1-2H3,(H2,27,28,30,31)/p+1/fC26H28N7O3/h27-28,32H/q+1
InChI_3D	1S/C26H27N7O3/c1-32-12-14-33(15-13-32)21-9-7-18(25(29-21)35-2)28-26-30-23-17(10-11-27-23)24(31-26)36-20-5-3-4-16-6-8-19(34)22(16)20/h3-5,7,9-11H,6,8,12-15H2,1-2H3,(H2,27,28,30,31)/p+1
AuxInfo	1/1/N:25,26,1,2,4,19,3,20,5,6,7,23,24,21,22,10,8,11,18,12,14,9,13,15,16,17,30,33,28,27,29,32,31,34,36,35/E:(12,13)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;s6;;s2d9;s3;d4s9;d8;s5;s8;d11;;s9;s10;s18s19;;;s21;s22;;;s13d17;d14s16;d15s17;s7s13;s14s21s22;s23s24s25;s11s17;d18;s12s15;s16s26;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s30;s33;s32;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-5.0787,.0549,0;-3.5567,1.1937,0;-5.9433,.5575,0;;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-5.0759,-.9451,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-6.8139,.0549,0;-1.8258,.1969,0;-5.9464,-1.4477,0;-2.6938,-1.3168,0;-1.9403,3.3712,0;-3.3519,4.1851,0;-2.3505,4.291,0;-7.6726,1.5575,0;-8.5445,.0577,0;-8.5416,2.0626,0;-9.4135,.5629,0;-10.0067,3.2152,0;-5.0761,-2.9452,0;-1.8258,-1.8147,0;-6.8199,-.9502,0;-2.6938,-.311,0;0,-1.6294,0;-7.6784,.5575,0;-9.4163,1.5678,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-5.9435,-2.4477,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-4.6457,.3049,0;-3.5558,.6937,0;-5.9426,1.0575,0;.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;-7.1807,1.4683,0;-7.4998,2.0266,0;-8.8667,-.3247,0;-8.2236,-.3257,0;-8.2183,2.4441,0;-8.8603,2.4478,0;-9.9059,.6493,0;-9.585,.0932,0;-9.536,3.3839,0;-10.4774,3.0465,0;-10.1754,3.6859,0;-4.8273,-2.5114,0;-5.3248,-3.3789,0;-4.6423,-3.1939,0;.1545,-2.1049,0;-3.5584,-2.318,0;-9.9088,1.4815,0;
Duplicates	CHEMBL5188877_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188877_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188877_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188877_p7.sdf