CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193337_p0 (2535824)

Formula C₂₇H₂₈N₆O₃

MW 484.56

InChIKey FQEVQZINRHYCRY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 4.459

PSA 95.61

MR 145.747

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.23034

PM7_Total_Energy_ev -5694.66393

PM7_Electronic_Energy_ev -53154.47385

PM7_Dipole_Debye 5.30556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.373

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 485.98

PM7_COSMO_Volue_cubic_ang 562.71

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 7.373

PM7_Energy_Gap_ev 6.501

PM7_Global_Hardness_ev 3.2505

PM7_Global_Softness_ev 0.3076449776957391

PM7_Chemical_Potential_ev -4.1225

PM7_Electronigativity_ev 4.1225

PM7_Back_Donation_Energy_ev -0.812625

PM7_Electrophilicity_ev 2.6142141593600985

OPENEYE_Name 7-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]indan-1-one

SMILES c1cc2c(c(c1)Oc3c4c(cc[nH]4)nc(n3)Nc5ccc(cc5OC)N6CCN(CC6)C)C(=O)CC2

Canonical_SMILES COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)cc[nH]2)N1CCN(CC1)C

InChI 1/C27H28N6O3/c1-32-12-14-33(15-13-32)18-7-8-19(23(16-18)35-2)29-27-30-20-10-11-28-25(20)26(31-27)36-22-5-3-4-17-6-9-21(34)24(17)22/h3-5,7-8,10-11,16,28H,6,9,12-15H2,1-2H3,(H,29,30,31)/f/h29H

InChI_3D 1S/C27H28N6O3/c1-32-12-14-33(15-13-32)18-7-8-19(23(16-18)35-2)29-27-30-20-10-11-28-25(20)26(31-27)36-22-5-3-4-17-6-9-21(34)24(17)22/h3-5,7-8,10-11,16,28H,6,9,12-15H2,1-2H3,(H,29,30,31)

AuxInfo 1/1/N:26,27,1,2,5,20,3,4,21,6,8,24,25,22,23,7,10,13,14,11,19,15,16,9,12,17,18,30,33,28,29,32,31,34,36,35/E:(12,13)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;;s2d9;s6;d11;s3d7;s4;d5s9;s7d14;s12;;s9;s10;s19s20;;;s22;s23;;;s11d18;d17s18;s8s12;s13s22s23;s24s25s26;s14s18;d19;s15s17;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s30;s33;/rC:-4.4281,3.3255,0;-4.4345,4.3311,0;-2.6836,-2.6874,0;-2.685,-1.6874,0;-3.5567,2.8231,0;;-4.4187,-2.6949,0;.592,.8148,0;-2.6885,4.3263,0;-3.5609,4.8294,0;-.9578,.3113,0;-.9578,1.3184,0;-3.546,-3.1937,0;-3.5577,-1.1886,0;-2.6918,3.3263,0;-4.429,-1.6898,0;-1.8258,1.8263,0;-2.6938,.3126,0;-1.9403,5.0006,0;-3.3519,5.8145,0;-2.3505,5.9204,0;-4.4003,-5.4463,0;-2.6655,-5.4363,0;-4.3945,-6.4514,0;-2.6597,-6.4413,0;-3.5183,-7.9539,0;-6.161,-1.6974,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;-3.5358,-4.9437,0;-3.5241,-6.9539,0;-3.5591,-.1886,0;-.9621,4.7932,0;-1.8258,2.8263,0;-5.2972,-1.1936,0;-4.8602,3.074,0;-4.8676,4.5809,0;-2.2495,-2.9356,0;-2.2527,-1.4362,0;-3.5558,2.3231,0;.1545,-.4755,0;-4.8498,-2.9481,0;1.092,.8148,0;-3.8492,5.8665,0;-3.3522,6.3145,0;-2.4548,6.4094,0;-1.8751,6.0752,0;-4.5732,-4.9772,0;-4.8923,-5.5356,0;-2.1726,-5.5198,0;-2.4981,-4.9651,0;-4.8872,-6.3665,0;-4.5646,-6.9216,0;-2.4842,-6.9095,0;-2.168,-6.3507,0;-4.0183,-7.9568,0;-3.0184,-7.951,0;-3.5154,-8.4538,0;-5.9091,-2.1293,0;-6.4129,-1.2655,0;-6.5929,-1.9493,0;.1545,2.1049,0;-3.9925,.0608,0;

Duplicates CHEMBL5193337_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193337_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193337_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193337_p0.sdf

Formula	C₂₇H₂₈N₆O₃
MW	484.56
InChIKey	FQEVQZINRHYCRY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	4.459
PSA	95.61
MR	145.747
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.23034
PM7_Total_Energy_ev	-5694.66393
PM7_Electronic_Energy_ev	-53154.47385
PM7_Dipole_Debye	5.30556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.373
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	485.98
PM7_COSMO_Volue_cubic_ang	562.71
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	7.373
PM7_Energy_Gap_ev	6.501
PM7_Global_Hardness_ev	3.2505
PM7_Global_Softness_ev	0.3076449776957391
PM7_Chemical_Potential_ev	-4.1225
PM7_Electronigativity_ev	4.1225
PM7_Back_Donation_Energy_ev	-0.812625
PM7_Electrophilicity_ev	2.6142141593600985
OPENEYE_Name	7-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]indan-1-one
SMILES	c1cc2c(c(c1)Oc3c4c(cc[nH]4)nc(n3)Nc5ccc(cc5OC)N6CCN(CC6)C)C(=O)CC2
Canonical_SMILES	COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)cc[nH]2)N1CCN(CC1)C
InChI	1/C27H28N6O3/c1-32-12-14-33(15-13-32)18-7-8-19(23(16-18)35-2)29-27-30-20-10-11-28-25(20)26(31-27)36-22-5-3-4-17-6-9-21(34)24(17)22/h3-5,7-8,10-11,16,28H,6,9,12-15H2,1-2H3,(H,29,30,31)/f/h29H
InChI_3D	1S/C27H28N6O3/c1-32-12-14-33(15-13-32)18-7-8-19(23(16-18)35-2)29-27-30-20-10-11-28-25(20)26(31-27)36-22-5-3-4-17-6-9-21(34)24(17)22/h3-5,7-8,10-11,16,28H,6,9,12-15H2,1-2H3,(H,29,30,31)
AuxInfo	1/1/N:26,27,1,2,5,20,3,4,21,6,8,24,25,22,23,7,10,13,14,11,19,15,16,9,12,17,18,30,33,28,29,32,31,34,36,35/E:(12,13)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;;s2d9;s6;d11;s3d7;s4;d5s9;s7d14;s12;;s9;s10;s19s20;;;s22;s23;;;s11d18;d17s18;s8s12;s13s22s23;s24s25s26;s14s18;d19;s15s17;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s30;s33;/rC:-4.4281,3.3255,0;-4.4345,4.3311,0;-2.6836,-2.6874,0;-2.685,-1.6874,0;-3.5567,2.8231,0;;-4.4187,-2.6949,0;.592,.8148,0;-2.6885,4.3263,0;-3.5609,4.8294,0;-.9578,.3113,0;-.9578,1.3184,0;-3.546,-3.1937,0;-3.5577,-1.1886,0;-2.6918,3.3263,0;-4.429,-1.6898,0;-1.8258,1.8263,0;-2.6938,.3126,0;-1.9403,5.0006,0;-3.3519,5.8145,0;-2.3505,5.9204,0;-4.4003,-5.4463,0;-2.6655,-5.4363,0;-4.3945,-6.4514,0;-2.6597,-6.4413,0;-3.5183,-7.9539,0;-6.161,-1.6974,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;-3.5358,-4.9437,0;-3.5241,-6.9539,0;-3.5591,-.1886,0;-.9621,4.7932,0;-1.8258,2.8263,0;-5.2972,-1.1936,0;-4.8602,3.074,0;-4.8676,4.5809,0;-2.2495,-2.9356,0;-2.2527,-1.4362,0;-3.5558,2.3231,0;.1545,-.4755,0;-4.8498,-2.9481,0;1.092,.8148,0;-3.8492,5.8665,0;-3.3522,6.3145,0;-2.4548,6.4094,0;-1.8751,6.0752,0;-4.5732,-4.9772,0;-4.8923,-5.5356,0;-2.1726,-5.5198,0;-2.4981,-4.9651,0;-4.8872,-6.3665,0;-4.5646,-6.9216,0;-2.4842,-6.9095,0;-2.168,-6.3507,0;-4.0183,-7.9568,0;-3.0184,-7.951,0;-3.5154,-8.4538,0;-5.9091,-2.1293,0;-6.4129,-1.2655,0;-6.5929,-1.9493,0;.1545,2.1049,0;-3.9925,.0608,0;
Duplicates	CHEMBL5193337_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193337_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193337_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193337_p0.sdf