CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190280 (2532472)

Formula C₂₇H₂₆N₈O₂

MW 494.56

InChIKey PXDDQEODVUPJSK-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 4.6418

PSA 110.09

MR 144.273

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.82629

PM7_Total_Energy_ev -5744.76958

PM7_Electronic_Energy_ev -56489.95321

PM7_Dipole_Debye 6.23141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.926

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 476.78

PM7_COSMO_Volue_cubic_ang 580.14

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 7.926

PM7_Energy_Gap_ev 6.796

PM7_Global_Hardness_ev 3.398

PM7_Global_Softness_ev 0.2942907592701589

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -0.8495

PM7_Electrophilicity_ev 3.016889935256033

OPENEYE_Name ~{N}-[2-(dimethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-2-carboxamide

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)C)NC(=O)c5ncccn5

Canonical_SMILES COc1cc(N(C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1ncccn1

InChI 1/C27H26N8O2/c1-34(2)23-15-24(37-4)21(14-20(23)31-26(36)25-28-11-7-12-29-25)33-27-30-13-10-19(32-27)18-16-35(3)22-9-6-5-8-17(18)22/h5-16H,1-4H3,(H,31,36)(H,30,32,33)/f/h31,33H

InChI_3D 1S/C27H26N8O2/c1-34(2)23-15-24(37-4)21(14-20(23)31-26(36)25-28-11-7-12-29-25)33-27-30-13-10-19(32-27)18-16-35(3)22-9-6-5-8-17(18)22/h5-16H,1-4H3,(H,31,36)(H,30,32,33)

AuxInfo 1/1/N:25,26,24,27,1,2,5,3,4,6,9,10,11,7,8,12,13,14,20,16,17,15,18,19,21,23,22,28,29,30,34,31,33,35,32,36,37/E:(1,2)(11,12)(28,29)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s5;d6;;d3;d12s13;d4s13;d7;s7;d8s16;s8d17;s6s14;;;s21;;;;;s9d21;d10s21;s11d22;d20s22;s12s15s24;s17s22;s16s23;s18s25s26;d23;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s33;s34;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.0547,-8.5965,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.0372,-8.8084,0;.7512,-7.6437,0;2.6421,-2.9607,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.2215,-5.2772,0;5.5825,-3.5801,0;6.199,-5.4881,0;6.5668,-3.7833,0;3.0028,-1.2636,0;2.403,-7.1126,0;4.292,-2.4247,0;3.0722,-6.3696,0;3.0028,2.268,0;7.4844,-6.649,0;5.8362,-7.1817,0;8.2142,-3.2483,0;2.7162,-8.0675,0;1.4205,-6.9007,0;3.6239,-3.1754,0;3.9815,-1.4688,0;2.6938,1.3169,0;5.2708,-2.6299,0;4.0503,-6.5776,0;6.5065,-6.4396,0;2.7633,-5.4185,0;7.2361,-3.0403,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.7185,-8.9666,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.1889,-9.2849,0;.2624,-7.5383,0;2.3064,-3.3313,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.5891,-6.1601,0;7.3796,-7.138,0;7.9733,-6.7538,0;6.2073,-7.5169,0;5.4652,-6.8466,0;5.5011,-7.5528,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;5.6043,-2.2574,0;4.2048,-7.0531,0;

Duplicates CHEMBL5190280

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190280.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190280.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190280.sdf

Formula	C₂₇H₂₆N₈O₂
MW	494.56
InChIKey	PXDDQEODVUPJSK-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	4.6418
PSA	110.09
MR	144.273
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.82629
PM7_Total_Energy_ev	-5744.76958
PM7_Electronic_Energy_ev	-56489.95321
PM7_Dipole_Debye	6.23141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.926
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	476.78
PM7_COSMO_Volue_cubic_ang	580.14
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	7.926
PM7_Energy_Gap_ev	6.796
PM7_Global_Hardness_ev	3.398
PM7_Global_Softness_ev	0.2942907592701589
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-0.8495
PM7_Electrophilicity_ev	3.016889935256033
OPENEYE_Name	~{N}-[2-(dimethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-2-carboxamide
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)C)NC(=O)c5ncccn5
Canonical_SMILES	COc1cc(N(C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1ncccn1
InChI	1/C27H26N8O2/c1-34(2)23-15-24(37-4)21(14-20(23)31-26(36)25-28-11-7-12-29-25)33-27-30-13-10-19(32-27)18-16-35(3)22-9-6-5-8-17(18)22/h5-16H,1-4H3,(H,31,36)(H,30,32,33)/f/h31,33H
InChI_3D	1S/C27H26N8O2/c1-34(2)23-15-24(37-4)21(14-20(23)31-26(36)25-28-11-7-12-29-25)33-27-30-13-10-19(32-27)18-16-35(3)22-9-6-5-8-17(18)22/h5-16H,1-4H3,(H,31,36)(H,30,32,33)
AuxInfo	1/1/N:25,26,24,27,1,2,5,3,4,6,9,10,11,7,8,12,13,14,20,16,17,15,18,19,21,23,22,28,29,30,34,31,33,35,32,36,37/E:(1,2)(11,12)(28,29)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s5;d6;;d3;d12s13;d4s13;d7;s7;d8s16;s8d17;s6s14;;;s21;;;;;s9d21;d10s21;s11d22;d20s22;s12s15s24;s17s22;s16s23;s18s25s26;d23;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s33;s34;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.0547,-8.5965,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.0372,-8.8084,0;.7512,-7.6437,0;2.6421,-2.9607,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.2215,-5.2772,0;5.5825,-3.5801,0;6.199,-5.4881,0;6.5668,-3.7833,0;3.0028,-1.2636,0;2.403,-7.1126,0;4.292,-2.4247,0;3.0722,-6.3696,0;3.0028,2.268,0;7.4844,-6.649,0;5.8362,-7.1817,0;8.2142,-3.2483,0;2.7162,-8.0675,0;1.4205,-6.9007,0;3.6239,-3.1754,0;3.9815,-1.4688,0;2.6938,1.3169,0;5.2708,-2.6299,0;4.0503,-6.5776,0;6.5065,-6.4396,0;2.7633,-5.4185,0;7.2361,-3.0403,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.7185,-8.9666,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.1889,-9.2849,0;.2624,-7.5383,0;2.3064,-3.3313,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.5891,-6.1601,0;7.3796,-7.138,0;7.9733,-6.7538,0;6.2073,-7.5169,0;5.4652,-6.8466,0;5.5011,-7.5528,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;5.6043,-2.2574,0;4.2048,-7.0531,0;
Duplicates	CHEMBL5190280
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190280.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190280.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190280.sdf