CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196254_p0 (2539021)

Formula C₃₀H₃₅N₉O₂

MW 553.67

InChIKey VFAZKJWIROMCEC-BEFZCSJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 11

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 2.33

logP 4.5171

PSA 105.37

MR 163.047

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.89618

PM7_Total_Energy_ev -6421.04333

PM7_Electronic_Energy_ev -69650.92866

PM7_Dipole_Debye 5.27028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.785

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 533.92

PM7_COSMO_Volue_cubic_ang 674.19

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 7.785

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -4.096

PM7_Electronigativity_ev 4.096

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 2.273951748441312

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

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)c5nccn5C

Canonical_SMILES COc1cc(N(CCN(C)C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1nccn1C

InChI 1/C30H35N9O2/c1-36(2)15-16-37(3)26-18-27(41-6)24(17-23(26)33-29(40)28-31-13-14-38(28)4)35-30-32-12-11-22(34-30)21-19-39(5)25-10-8-7-9-20(21)25/h7-14,17-19H,15-16H2,1-6H3,(H,33,40)(H,32,34,35)/f/h33,35H

InChI_3D 1S/C30H35N9O2/c1-36(2)15-16-37(3)26-18-27(41-6)24(17-23(26)33-29(40)28-31-13-14-38(28)4)35-30-32-12-11-22(34-30)21-19-39(5)25-10-8-7-9-20(21)25/h7-14,17-19H,15-16H2,1-6H3,(H,33,40)(H,32,34,35)

AuxInfo 1/1/N:26,27,25,24,23,28,1,2,3,4,5,8,9,10,30,29,6,7,11,12,13,19,15,16,14,17,18,20,22,21,31,32,37,33,36,39,38,35,34,40,41/E:(1,2)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d9;;d3;d11s12;d4s12;d6;s6;d7s15;s7d16;s5s13;;;s20;;;;;;;;s29;s9d20;s8d21;d19s21;s11s14s23;s10s20s24;s16s21;s15s22;s17s25s29;s26s27s30;d22;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s36;s37;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.6421,-2.9607,0;.9981,-7.923,0;1.7421,-8.5913,0;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;4.2074,-8.8119,0;5.8362,-7.1817,0;9.7475,-8.0195,0;10.1103,-6.3258,0;8.2142,-3.2483,0;7.4844,-6.649,0;8.4622,-6.8585,0;1.4068,-7.0088,0;3.6239,-3.1754,0;3.9815,-1.4688,0;2.6938,1.3169,0;2.6108,-8.0954,0;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;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.3064,-3.3313,0;.5091,-8.0269,0;1.689,-9.0884,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;4.0027,-9.2681,0;4.4121,-8.3557,0;4.6635,-9.0166,0;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;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 CHEMBL5196254_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196254_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196254_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196254_p0.sdf

Formula	C₃₀H₃₅N₉O₂
MW	553.67
InChIKey	VFAZKJWIROMCEC-BEFZCSJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	11
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	2.33
logP	4.5171
PSA	105.37
MR	163.047
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.89618
PM7_Total_Energy_ev	-6421.04333
PM7_Electronic_Energy_ev	-69650.92866
PM7_Dipole_Debye	5.27028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.785
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	533.92
PM7_COSMO_Volue_cubic_ang	674.19
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	7.785
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-4.096
PM7_Electronigativity_ev	4.096
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	2.273951748441312
OPENEYE_Name	~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-1-methyl-imidazole-2-carboxamide
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)c5nccn5C
Canonical_SMILES	COc1cc(N(CCN(C)C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1nccn1C
InChI	1/C30H35N9O2/c1-36(2)15-16-37(3)26-18-27(41-6)24(17-23(26)33-29(40)28-31-13-14-38(28)4)35-30-32-12-11-22(34-30)21-19-39(5)25-10-8-7-9-20(21)25/h7-14,17-19H,15-16H2,1-6H3,(H,33,40)(H,32,34,35)/f/h33,35H
InChI_3D	1S/C30H35N9O2/c1-36(2)15-16-37(3)26-18-27(41-6)24(17-23(26)33-29(40)28-31-13-14-38(28)4)35-30-32-12-11-22(34-30)21-19-39(5)25-10-8-7-9-20(21)25/h7-14,17-19H,15-16H2,1-6H3,(H,33,40)(H,32,34,35)
AuxInfo	1/1/N:26,27,25,24,23,28,1,2,3,4,5,8,9,10,30,29,6,7,11,12,13,19,15,16,14,17,18,20,22,21,31,32,37,33,36,39,38,35,34,40,41/E:(1,2)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d9;;d3;d11s12;d4s12;d6;s6;d7s15;s7d16;s5s13;;;s20;;;;;;;;s29;s9d20;s8d21;d19s21;s11s14s23;s10s20s24;s16s21;s15s22;s17s25s29;s26s27s30;d22;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s36;s37;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.6421,-2.9607,0;.9981,-7.923,0;1.7421,-8.5913,0;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;4.2074,-8.8119,0;5.8362,-7.1817,0;9.7475,-8.0195,0;10.1103,-6.3258,0;8.2142,-3.2483,0;7.4844,-6.649,0;8.4622,-6.8585,0;1.4068,-7.0088,0;3.6239,-3.1754,0;3.9815,-1.4688,0;2.6938,1.3169,0;2.6108,-8.0954,0;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;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.3064,-3.3313,0;.5091,-8.0269,0;1.689,-9.0884,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;4.0027,-9.2681,0;4.4121,-8.3557,0;4.6635,-9.0166,0;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;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	CHEMBL5196254_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196254_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196254_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196254_p0.sdf