CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188618_p0 (2530607)

Formula C₃₀H₃₃N₉O₂

MW 551.65

InChIKey MCBFSRQOANRJLL-XWQTZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.38

logP 4.5736

PSA 113.33

MR 161.59

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.92844

PM7_Total_Energy_ev -6393.84137

PM7_Electronic_Energy_ev -68351.67283

PM7_Dipole_Debye 4.29299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.888

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 529.57

PM7_COSMO_Volue_cubic_ang 665.07

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 7.888

PM7_Energy_Gap_ev 6.66

PM7_Global_Hardness_ev 3.33

PM7_Global_Softness_ev 0.3003003003003003

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -0.8325

PM7_Electrophilicity_ev 3.119424024024024

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

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)c5cnccn5

Canonical_SMILES COc1cc(N(CCN(C)C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1cnccn1

InChI 1/C30H33N9O2/c1-37(2)14-15-38(3)27-17-28(41-5)24(16-23(27)34-29(40)25-18-31-12-13-32-25)36-30-33-11-10-22(35-30)21-19-39(4)26-9-7-6-8-20(21)26/h6-13,16-19H,14-15H2,1-5H3,(H,34,40)(H,33,35,36)/f/h34,36H

InChI_3D 1S/C30H33N9O2/c1-37(2)14-15-38(3)27-17-28(41-5)24(16-23(27)34-29(40)25-18-31-12-13-32-25)36-30-33-11-10-22(35-30)21-19-39(4)26-9-7-6-8-20(21)26/h6-13,16-19H,14-15H2,1-5H3,(H,34,40)(H,33,35,36)

AuxInfo 1/1/N:26,27,25,24,28,1,2,3,4,5,8,9,10,30,29,6,7,11,12,13,14,20,16,17,21,15,18,19,23,22,31,32,33,37,34,36,39,38,35,40,41/E:(1,2)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d9;;;d3;d12s13;d4s13;d6;s6;d7s16;s7d17;s5s14;s11;;s21;;;;;;;s29;s9d11;s10d21;s8d22;d20s22;s12s15s24;s17s22;s16s23;s18s25s29;s26s27s30;d23;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;1.0679,-8.6083,0;.7546,-7.6533,0;2.7163,-8.0677,0;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;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;2.0471,-8.8108,0;1.4206,-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;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;.7348,-8.9813,0;.265,-7.5521,0;3.2055,-8.1709,0;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;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 CHEMBL5188618_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188618_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188618_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188618_p0.sdf

Formula	C₃₀H₃₃N₉O₂
MW	551.65
InChIKey	MCBFSRQOANRJLL-XWQTZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.38
logP	4.5736
PSA	113.33
MR	161.59
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.92844
PM7_Total_Energy_ev	-6393.84137
PM7_Electronic_Energy_ev	-68351.67283
PM7_Dipole_Debye	4.29299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.888
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	529.57
PM7_COSMO_Volue_cubic_ang	665.07
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	7.888
PM7_Energy_Gap_ev	6.66
PM7_Global_Hardness_ev	3.33
PM7_Global_Softness_ev	0.3003003003003003
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-0.8325
PM7_Electrophilicity_ev	3.119424024024024
OPENEYE_Name	~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)c5cnccn5
Canonical_SMILES	COc1cc(N(CCN(C)C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1cnccn1
InChI	1/C30H33N9O2/c1-37(2)14-15-38(3)27-17-28(41-5)24(16-23(27)34-29(40)25-18-31-12-13-32-25)36-30-33-11-10-22(35-30)21-19-39(4)26-9-7-6-8-20(21)26/h6-13,16-19H,14-15H2,1-5H3,(H,34,40)(H,33,35,36)/f/h34,36H
InChI_3D	1S/C30H33N9O2/c1-37(2)14-15-38(3)27-17-28(41-5)24(16-23(27)34-29(40)25-18-31-12-13-32-25)36-30-33-11-10-22(35-30)21-19-39(4)26-9-7-6-8-20(21)26/h6-13,16-19H,14-15H2,1-5H3,(H,34,40)(H,33,35,36)
AuxInfo	1/1/N:26,27,25,24,28,1,2,3,4,5,8,9,10,30,29,6,7,11,12,13,14,20,16,17,21,15,18,19,23,22,31,32,33,37,34,36,39,38,35,40,41/E:(1,2)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d9;;;d3;d12s13;d4s13;d6;s6;d7s16;s7d17;s5s14;s11;;s21;;;;;;;s29;s9d11;s10d21;s8d22;d20s22;s12s15s24;s17s22;s16s23;s18s25s29;s26s27s30;d23;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;1.0679,-8.6083,0;.7546,-7.6533,0;2.7163,-8.0677,0;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;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;2.0471,-8.8108,0;1.4206,-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;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;.7348,-8.9813,0;.265,-7.5521,0;3.2055,-8.1709,0;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;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	CHEMBL5188618_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188618_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188618_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188618_p0.sdf