CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191292_p0 (2533590)

Formula C₃₂H₃₆N₈O₃

MW 580.69

InChIKey JQDANLPONAOSDC-YESWCKIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.74

logP 5.1872

PSA 109.67

MR 170.287

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.21364

PM7_Total_Energy_ev -6789.08534

PM7_Electronic_Energy_ev -75293.51313

PM7_Dipole_Debye 4.67065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.922

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 545.31

PM7_COSMO_Volue_cubic_ang 703.81

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 7.922

PM7_Energy_Gap_ev 7.188

PM7_Global_Hardness_ev 3.594

PM7_Global_Softness_ev 0.27824151363383415

PM7_Chemical_Potential_ev -4.328

PM7_Electronigativity_ev 4.328

PM7_Back_Donation_Energy_ev -0.8985

PM7_Electrophilicity_ev 2.605952142459655

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

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)c5ccncc5OC

Canonical_SMILES COc1cc(N(CCN(C)C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1ccncc1OC

InChI 1/C32H36N8O3/c1-38(2)15-16-39(3)28-18-29(42-5)26(17-25(28)35-31(41)22-11-13-33-19-30(22)43-6)37-32-34-14-12-24(36-32)23-20-40(4)27-10-8-7-9-21(23)27/h7-14,17-20H,15-16H2,1-6H3,(H,35,41)(H,34,36,37)/f/h35,37H

InChI_3D 1S/C32H36N8O3/c1-38(2)15-16-39(3)28-18-29(42-5)26(17-25(28)35-31(41)22-11-13-33-19-30(22)43-6)37-32-34-14-12-24(36-32)23-20-40(4)27-10-8-7-9-21(23)27/h7-14,17-20H,15-16H2,1-6H3,(H,35,41)(H,34,36,37)

AuxInfo 1/1/N:27,28,26,25,29,30,1,2,3,4,5,6,9,10,32,31,7,8,11,12,13,15,14,22,17,18,16,19,20,21,24,23,33,34,38,35,37,40,39,36,41,42,43/E:(1,2)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;d6;;;d3;d12s13;s5;d4s13;d7;s7;d8s17;s8d18;s11d15;s6s14;;s15;;;;;;;;s31;s9d11;s10d23;d22s23;s12s16s25;s18s23;s17s24;s19s26s31;s27s28s32;d24;s20s29;s21s30;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;s30;s30;s30;s31;s31;s32;s32;s37;s38;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.7147,-8.0629,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.042,-8.8098,0;2.6421,-2.9607,0;.7528,-7.6487,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;2.403,-7.1126,0;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;1.4255,-6.9018,0;3.0028,-1.2636,0;4.292,-2.4247,0;3.0722,-6.3696,0;3.0028,2.268,0;5.8362,-7.1817,0;9.7475,-8.0195,0;10.1103,-6.3258,0;8.2142,-3.2483,0;-.0905,-5.0271,0;7.4844,-6.649,0;8.4622,-6.8585,0;1.0576,-8.6065,0;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;9.44,-7.0679,0;2.7633,-5.4185,0;7.2361,-3.0403,0;.8873,-5.2366,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.2039,-8.1662,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.1979,-9.2849,0;2.3064,-3.3313,0;.264,-7.5433,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;5.4652,-6.8466,0;6.2073,-7.5169,0;5.5011,-7.5528,0;9.2718,-8.1732,0;10.2233,-7.8657,0;9.9013,-8.4952,0;10.4813,-6.661,0;9.7392,-5.9907,0;10.4454,-5.9548,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;-.1953,-5.5161,0;.0142,-4.5382,0;-.5795,-4.9224,0;7.5891,-6.1601,0;7.3796,-7.138,0;8.3575,-7.3474,0;8.5669,-6.3696,0;5.6043,-2.2574,0;4.2048,-7.0531,0;

Duplicates CHEMBL5191292_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191292_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191292_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191292_p0.sdf

Formula	C₃₂H₃₆N₈O₃
MW	580.69
InChIKey	JQDANLPONAOSDC-YESWCKIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.74
logP	5.1872
PSA	109.67
MR	170.287
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.21364
PM7_Total_Energy_ev	-6789.08534
PM7_Electronic_Energy_ev	-75293.51313
PM7_Dipole_Debye	4.67065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.922
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	545.31
PM7_COSMO_Volue_cubic_ang	703.81
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	7.922
PM7_Energy_Gap_ev	7.188
PM7_Global_Hardness_ev	3.594
PM7_Global_Softness_ev	0.27824151363383415
PM7_Chemical_Potential_ev	-4.328
PM7_Electronigativity_ev	4.328
PM7_Back_Donation_Energy_ev	-0.8985
PM7_Electrophilicity_ev	2.605952142459655
OPENEYE_Name	~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-methoxy-pyridine-4-carboxamide
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)c5ccncc5OC
Canonical_SMILES	COc1cc(N(CCN(C)C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1ccncc1OC
InChI	1/C32H36N8O3/c1-38(2)15-16-39(3)28-18-29(42-5)26(17-25(28)35-31(41)22-11-13-33-19-30(22)43-6)37-32-34-14-12-24(36-32)23-20-40(4)27-10-8-7-9-21(23)27/h7-14,17-20H,15-16H2,1-6H3,(H,35,41)(H,34,36,37)/f/h35,37H
InChI_3D	1S/C32H36N8O3/c1-38(2)15-16-39(3)28-18-29(42-5)26(17-25(28)35-31(41)22-11-13-33-19-30(22)43-6)37-32-34-14-12-24(36-32)23-20-40(4)27-10-8-7-9-21(23)27/h7-14,17-20H,15-16H2,1-6H3,(H,35,41)(H,34,36,37)
AuxInfo	1/1/N:27,28,26,25,29,30,1,2,3,4,5,6,9,10,32,31,7,8,11,12,13,15,14,22,17,18,16,19,20,21,24,23,33,34,38,35,37,40,39,36,41,42,43/E:(1,2)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;d6;;;d3;d12s13;s5;d4s13;d7;s7;d8s17;s8d18;s11d15;s6s14;;s15;;;;;;;;s31;s9d11;s10d23;d22s23;s12s16s25;s18s23;s17s24;s19s26s31;s27s28s32;d24;s20s29;s21s30;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;s30;s30;s30;s31;s31;s32;s32;s37;s38;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.7147,-8.0629,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.042,-8.8098,0;2.6421,-2.9607,0;.7528,-7.6487,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;2.403,-7.1126,0;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;1.4255,-6.9018,0;3.0028,-1.2636,0;4.292,-2.4247,0;3.0722,-6.3696,0;3.0028,2.268,0;5.8362,-7.1817,0;9.7475,-8.0195,0;10.1103,-6.3258,0;8.2142,-3.2483,0;-.0905,-5.0271,0;7.4844,-6.649,0;8.4622,-6.8585,0;1.0576,-8.6065,0;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;9.44,-7.0679,0;2.7633,-5.4185,0;7.2361,-3.0403,0;.8873,-5.2366,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.2039,-8.1662,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.1979,-9.2849,0;2.3064,-3.3313,0;.264,-7.5433,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;5.4652,-6.8466,0;6.2073,-7.5169,0;5.5011,-7.5528,0;9.2718,-8.1732,0;10.2233,-7.8657,0;9.9013,-8.4952,0;10.4813,-6.661,0;9.7392,-5.9907,0;10.4454,-5.9548,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;-.1953,-5.5161,0;.0142,-4.5382,0;-.5795,-4.9224,0;7.5891,-6.1601,0;7.3796,-7.138,0;8.3575,-7.3474,0;8.5669,-6.3696,0;5.6043,-2.2574,0;4.2048,-7.0531,0;
Duplicates	CHEMBL5191292_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191292_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191292_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191292_p0.sdf