CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193358_p0 (2535843)

Formula C₂₈H₃₁ClN₈O₃

MW 563.06

InChIKey IRNHFMJLKNUDDL-QCCABEEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.23

logP 3.9293

PSA 138.51

MR 162.848

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.55709

PM7_Total_Energy_ev -6499.22014

PM7_Electronic_Energy_ev -65866.16118

PM7_Dipole_Debye 5.84805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 517.49

PM7_COSMO_Volue_cubic_ang 652.37

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 3.0112792973987665

OPENEYE_Name 2-[[5-chloro-2-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-1~{H}-indol-6-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c([nH]c4c3)C)C(=O)N5CCN(CC5)CCO)Cl

Canonical_SMILES OCCN1CCN(CC1)C(=O)c1c(C)[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl

InChI 1/C28H31ClN8O3/c1-17-24(27(40)37-11-9-36(10-12-37)13-14-38)19-8-7-18(15-23(19)32-17)33-28-31-16-21(29)25(35-28)34-22-6-4-3-5-20(22)26(39)30-2/h3-8,15-16,32,38H,9-14H2,1-2H3,(H,30,39)(H2,31,33,34,35)/f/h30,33-34H

InChI_3D 1S/C28H31ClN8O3/c1-17-24(27(40)37-11-9-36(10-12-37)13-14-38)19-8-7-18(15-23(19)32-17)33-28-31-16-21(29)25(35-28)34-22-6-4-3-5-20(22)26(39)30-2/h3-8,15-16,32,38H,9-14H2,1-2H3,(H,30,39)(H2,31,33,34,35)

AuxInfo 1/1/N:25,26,1,2,4,5,6,3,23,24,21,22,27,28,7,8,16,13,9,10,15,14,12,11,17,20,19,18,40,36,29,31,35,34,30,33,32,39,38,37/E:(9,10)(11,12)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s9;s7d9;s6d7;d5s10;d8;d11;s15;;s11;s10;;;s21;s22;s16;;;s27;s8d18;d17s18;s12s16;s19s21s22;s23s24s27;s14s17;s13s18;s20s26;d19;d20;s28;s15;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;s34;s35;s36;s39;/rC:-5.1787,-3.7774,0;-5.1874,-2.7774,0;.868,-.4978,0;-4.3111,-4.2749,0;-4.3198,-2.2698,0;;.868,1.5138,0;-3.4668,.9905,0;1.736,-.0012,0;-3.4436,-3.7672,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;-3.4435,-2.7621,0;-3.4609,-.0145,0;3.2858,.5023,0;-2.5906,-.5071,0;-1.732,1.0007,0;3.2345,-1.9769,0;-2.5761,-4.2647,0;4.8797,-1.4399,0;4.519,-3.1368,0;5.8629,-1.6489,0;5.5021,-3.3458,0;4.2858,.5024,0;-.8441,-4.2597,0;7.157,-2.8108,0;8.1352,-3.0188,0;-2.6024,1.5031,0;-1.7262,-.0044,0;2.6938,1.3169,0;4.2126,-2.1848,0;6.1789,-2.6029,0;-2.5804,-2.257,0;-.8675,1.5032,0;-1.7115,-3.7622,0;2.5653,-2.72,0;-2.5732,-5.2647,0;9.1133,-3.2268,0;-4.3233,-.5208,0;-5.6102,-4.03,0;-5.6222,-2.5306,0;.8677,-.9978,0;-4.3089,-4.7749,0;-4.3242,-1.7698,0;-.4327,-.2506,0;.868,2.0138,0;-3.902,1.2368,0;4.4552,-1.1757,0;5.0666,-.9761,0;4.501,-3.6364,0;4.0237,-3.2054,0;5.8794,-1.1492,0;6.3577,-1.5774,0;5.9251,-3.6124,0;5.3139,-3.809,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-.5953,-3.826,0;-1.0928,-4.6934,0;-.4103,-4.5085,0;7.053,-3.2999,0;7.261,-2.3218,0;8.2391,-2.5297,0;8.0312,-3.5079,0;2.8483,1.7924,0;-2.146,-2.5045,0;-.869,2.0032,0;-1.713,-3.2622,0;9.4479,-2.8552,0;

Duplicates CHEMBL5193358_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193358_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193358_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193358_p0.sdf

Formula	C₂₈H₃₁ClN₈O₃
MW	563.06
InChIKey	IRNHFMJLKNUDDL-QCCABEEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.23
logP	3.9293
PSA	138.51
MR	162.848
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.55709
PM7_Total_Energy_ev	-6499.22014
PM7_Electronic_Energy_ev	-65866.16118
PM7_Dipole_Debye	5.84805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	517.49
PM7_COSMO_Volue_cubic_ang	652.37
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	3.0112792973987665
OPENEYE_Name	2-[[5-chloro-2-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-1~{H}-indol-6-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c([nH]c4c3)C)C(=O)N5CCN(CC5)CCO)Cl
Canonical_SMILES	OCCN1CCN(CC1)C(=O)c1c(C)[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl
InChI	1/C28H31ClN8O3/c1-17-24(27(40)37-11-9-36(10-12-37)13-14-38)19-8-7-18(15-23(19)32-17)33-28-31-16-21(29)25(35-28)34-22-6-4-3-5-20(22)26(39)30-2/h3-8,15-16,32,38H,9-14H2,1-2H3,(H,30,39)(H2,31,33,34,35)/f/h30,33-34H
InChI_3D	1S/C28H31ClN8O3/c1-17-24(27(40)37-11-9-36(10-12-37)13-14-38)19-8-7-18(15-23(19)32-17)33-28-31-16-21(29)25(35-28)34-22-6-4-3-5-20(22)26(39)30-2/h3-8,15-16,32,38H,9-14H2,1-2H3,(H,30,39)(H2,31,33,34,35)
AuxInfo	1/1/N:25,26,1,2,4,5,6,3,23,24,21,22,27,28,7,8,16,13,9,10,15,14,12,11,17,20,19,18,40,36,29,31,35,34,30,33,32,39,38,37/E:(9,10)(11,12)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s9;s7d9;s6d7;d5s10;d8;d11;s15;;s11;s10;;;s21;s22;s16;;;s27;s8d18;d17s18;s12s16;s19s21s22;s23s24s27;s14s17;s13s18;s20s26;d19;d20;s28;s15;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;s34;s35;s36;s39;/rC:-5.1787,-3.7774,0;-5.1874,-2.7774,0;.868,-.4978,0;-4.3111,-4.2749,0;-4.3198,-2.2698,0;;.868,1.5138,0;-3.4668,.9905,0;1.736,-.0012,0;-3.4436,-3.7672,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;-3.4435,-2.7621,0;-3.4609,-.0145,0;3.2858,.5023,0;-2.5906,-.5071,0;-1.732,1.0007,0;3.2345,-1.9769,0;-2.5761,-4.2647,0;4.8797,-1.4399,0;4.519,-3.1368,0;5.8629,-1.6489,0;5.5021,-3.3458,0;4.2858,.5024,0;-.8441,-4.2597,0;7.157,-2.8108,0;8.1352,-3.0188,0;-2.6024,1.5031,0;-1.7262,-.0044,0;2.6938,1.3169,0;4.2126,-2.1848,0;6.1789,-2.6029,0;-2.5804,-2.257,0;-.8675,1.5032,0;-1.7115,-3.7622,0;2.5653,-2.72,0;-2.5732,-5.2647,0;9.1133,-3.2268,0;-4.3233,-.5208,0;-5.6102,-4.03,0;-5.6222,-2.5306,0;.8677,-.9978,0;-4.3089,-4.7749,0;-4.3242,-1.7698,0;-.4327,-.2506,0;.868,2.0138,0;-3.902,1.2368,0;4.4552,-1.1757,0;5.0666,-.9761,0;4.501,-3.6364,0;4.0237,-3.2054,0;5.8794,-1.1492,0;6.3577,-1.5774,0;5.9251,-3.6124,0;5.3139,-3.809,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-.5953,-3.826,0;-1.0928,-4.6934,0;-.4103,-4.5085,0;7.053,-3.2999,0;7.261,-2.3218,0;8.2391,-2.5297,0;8.0312,-3.5079,0;2.8483,1.7924,0;-2.146,-2.5045,0;-.869,2.0032,0;-1.713,-3.2622,0;9.4479,-2.8552,0;
Duplicates	CHEMBL5193358_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193358_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193358_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193358_p0.sdf