CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198685 (2541608)

Formula C₂₉H₂₉N₇O₃

MW 523.59

InChIKey KTAUSFUGYZLZLC-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.68

logP 5.2554

PSA 106.43

MR 152.97

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.34806

PM7_Total_Energy_ev -6140.1966

PM7_Electronic_Energy_ev -62067.79023

PM7_Dipole_Debye 6.49562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.795

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 501.77

PM7_COSMO_Volue_cubic_ang 623.39

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 7.795

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -4.2135

PM7_Electronigativity_ev 4.2135

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 2.47851211084741

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

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)C)NC(=O)c5ccc(cn5)OC

Canonical_SMILES COc1cc(N(C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1ccc(cn1)OC

InChI 1/C29H29N7O3/c1-35(2)26-15-27(39-5)24(14-23(26)32-28(37)22-11-10-18(38-4)16-31-22)34-29-30-13-12-21(33-29)20-17-36(3)25-9-7-6-8-19(20)25/h6-17H,1-5H3,(H,32,37)(H,30,33,34)/f/h32,34H

InChI_3D 1S/C29H29N7O3/c1-35(2)26-15-27(39-5)24(14-23(26)32-28(37)22-11-10-18(38-4)16-31-22)34-29-30-13-12-21(33-29)20-17-36(3)25-9-7-6-8-19(20)25/h6-17H,1-5H3,(H,32,37)(H,30,33,34)

AuxInfo 1/1/N:26,27,25,28,29,1,2,3,4,5,6,7,10,8,9,11,12,19,13,14,21,22,16,17,15,18,20,24,23,31,30,35,32,34,36,33,37,38,39/E:(1,2)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d7;;;d3;d12s13;d4s13;d8;s8;d9s16;s5d11;s9d17;s7s14;s6;;s22;;;;;;s11d22;s10d23;d21s23;s12s15s25;s17s23;s16s24;s18s26s27;d24;s19s28;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s34;s35;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.0471,-8.8109,0;2.7163,-8.0678,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.6421,-2.9607,0;.7544,-7.6535,0;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;1.0678,-8.6086,0;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;.7149,-10.3043,0;8.2142,-3.2483,0;1.4205,-6.9006,0;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;.4019,-9.3546,0;7.2361,-3.0403,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.203,-9.286,0;3.2056,-8.171,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.3064,-3.3313,0;.2648,-7.5523,0;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;1.1898,-10.1478,0;.2401,-10.4609,0;.8715,-10.7792,0;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 CHEMBL5198685

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198685.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198685.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198685.sdf

Formula	C₂₉H₂₉N₇O₃
MW	523.59
InChIKey	KTAUSFUGYZLZLC-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.68
logP	5.2554
PSA	106.43
MR	152.97
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.34806
PM7_Total_Energy_ev	-6140.1966
PM7_Electronic_Energy_ev	-62067.79023
PM7_Dipole_Debye	6.49562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.795
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	501.77
PM7_COSMO_Volue_cubic_ang	623.39
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	7.795
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-4.2135
PM7_Electronigativity_ev	4.2135
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	2.47851211084741
OPENEYE_Name	~{N}-[2-(dimethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-5-methoxy-pyridine-2-carboxamide
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)C)NC(=O)c5ccc(cn5)OC
Canonical_SMILES	COc1cc(N(C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1ccc(cn1)OC
InChI	1/C29H29N7O3/c1-35(2)26-15-27(39-5)24(14-23(26)32-28(37)22-11-10-18(38-4)16-31-22)34-29-30-13-12-21(33-29)20-17-36(3)25-9-7-6-8-19(20)25/h6-17H,1-5H3,(H,32,37)(H,30,33,34)/f/h32,34H
InChI_3D	1S/C29H29N7O3/c1-35(2)26-15-27(39-5)24(14-23(26)32-28(37)22-11-10-18(38-4)16-31-22)34-29-30-13-12-21(33-29)20-17-36(3)25-9-7-6-8-19(20)25/h6-17H,1-5H3,(H,32,37)(H,30,33,34)
AuxInfo	1/1/N:26,27,25,28,29,1,2,3,4,5,6,7,10,8,9,11,12,19,13,14,21,22,16,17,15,18,20,24,23,31,30,35,32,34,36,33,37,38,39/E:(1,2)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d7;;;d3;d12s13;d4s13;d8;s8;d9s16;s5d11;s9d17;s7s14;s6;;s22;;;;;;s11d22;s10d23;d21s23;s12s15s25;s17s23;s16s24;s18s26s27;d24;s19s28;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s34;s35;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.0471,-8.8109,0;2.7163,-8.0678,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.6421,-2.9607,0;.7544,-7.6535,0;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;1.0678,-8.6086,0;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;.7149,-10.3043,0;8.2142,-3.2483,0;1.4205,-6.9006,0;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;.4019,-9.3546,0;7.2361,-3.0403,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.203,-9.286,0;3.2056,-8.171,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.3064,-3.3313,0;.2648,-7.5523,0;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;1.1898,-10.1478,0;.2401,-10.4609,0;.8715,-10.7792,0;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	CHEMBL5198685
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198685.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198685.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198685.sdf