CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186365_p0 (2528220)

Formula C₂₇H₃₂F₂N₆O₃

MW 526.59

InChIKey QPLPUYOXFJFKJQ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.38

logP 4.0507

PSA 83.06

MR 144.74

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.20535

PM7_Total_Energy_ev -6680.77626

PM7_Electronic_Energy_ev -65658.19778

PM7_Dipole_Debye 2.51939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.325

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 482.42

PM7_COSMO_Volue_cubic_ang 635.54

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.325

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -4.6065

PM7_Electronigativity_ev 4.6065

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 2.8532798507462687

OPENEYE_Name 8-[[2-(dimethylamino)ethyl-methyl-amino]methyl]-4-ethyl-6-[[5-fluoro-4-(4-fluoro-2-methoxy-phenyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one

SMILES c1cc(cc(c1c2c(cnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)CN(C)CCN(C)C)F)OC)F

Canonical_SMILES CCN1C(=O)COc2c1cc(Nc1ncc(c(n1)c1ccc(cc1OC)F)F)cc2CN(CCN(C)C)C

InChI 1/C27H32F2N6O3/c1-6-35-22-13-19(11-17(26(22)38-16-24(35)36)15-34(4)10-9-33(2)3)31-27-30-14-21(29)25(32-27)20-8-7-18(28)12-23(20)37-5/h7-8,11-14H,6,9-10,15-16H2,1-5H3,(H,30,31,32)/f/h31H

InChI_3D 1S/C27H32F2N6O3/c1-6-35-22-13-19(11-17(26(22)38-16-24(35)36)15-34(4)10-9-33(2)3)31-27-30-14-21(29)25(32-27)20-8-7-18(28)12-23(20)37-5/h7-8,11-14H,6,9-10,15-16H2,1-5H3,(H,30,31,32)

AuxInfo 1/1/N:19,20,21,22,23,25,2,1,26,27,3,5,4,6,24,18,8,13,10,7,14,9,12,17,15,11,16,37,38,28,31,29,32,33,30,34,36,35/E:(2,3)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;s3d4;s8d9;s5d7;s2d5;d6;s7s14;;;s17;;;;;;s8;s19;;s26;s6d16;d15s16;s9s17s25;s10s16;s20s21s26;s22s24s27;d17;s11s18;s12s23;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-4.3237,-1.514,0;-5.192,-2.0204,0;0,1.0056,0;.8679,-.4977,0;-6.0661,-.5216,0;-2.606,1.4961,0;-4.3309,-.514,0;.8679,1.5135,0;1.7371,0,0;;1.7358,1.0056,0;-5.1977,-.0153,0;-6.0676,-1.5268,0;-3.4742,.9897,0;-3.4671,-.0102,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;2.6036,-2.4989,0;-2.5962,4.5135,0;-1.7302,6.0135,0;1.7339,4.0135,0;-6.0681,1.4822,0;.8679,2.5135,0;2.6037,-1.4989,0;-.8642,4.5135,0;.0019,4.0135,0;-1.7306,1.0024,0;-2.6003,-.5089,0;2.6038,-.4989,0;-.8653,-.5013,0;-1.7302,5.0135,0;.8679,3.5135,0;4.3408,-.4978,0;2.6012,1.5123,0;-5.2006,.9847,0;-6.9315,-2.0306,0;-4.3431,1.4847,0;-3.8892,-1.7615,0;-5.1884,-2.5204,0;-.4337,1.2543,0;.8677,-.9977,0;-6.4994,-.2722,0;-2.6096,1.996,0;3.6445,1.4777,0;3.966,.9214,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;-2.3462,4.0805,0;-2.8462,4.9465,0;-3.0292,4.2635,0;-1.2302,6.0135,0;-2.2302,6.0135,0;-1.7302,6.5135,0;1.4839,4.4465,0;1.9839,3.5805,0;2.1669,4.2635,0;-6.3168,1.0485,0;-5.8194,1.916,0;-6.5018,1.731,0;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;-1.1142,4.0805,0;-.6142,4.9465,0;.2519,4.4465,0;-.2481,3.5805,0;-.8646,-1.0013,0;

Duplicates CHEMBL5186365_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186365_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186365_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186365_p0.sdf

Formula	C₂₇H₃₂F₂N₆O₃
MW	526.59
InChIKey	QPLPUYOXFJFKJQ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.38
logP	4.0507
PSA	83.06
MR	144.74
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.20535
PM7_Total_Energy_ev	-6680.77626
PM7_Electronic_Energy_ev	-65658.19778
PM7_Dipole_Debye	2.51939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.325
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	482.42
PM7_COSMO_Volue_cubic_ang	635.54
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.325
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-4.6065
PM7_Electronigativity_ev	4.6065
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	2.8532798507462687
OPENEYE_Name	8-[[2-(dimethylamino)ethyl-methyl-amino]methyl]-4-ethyl-6-[[5-fluoro-4-(4-fluoro-2-methoxy-phenyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one
SMILES	c1cc(cc(c1c2c(cnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)CN(C)CCN(C)C)F)OC)F
Canonical_SMILES	CCN1C(=O)COc2c1cc(Nc1ncc(c(n1)c1ccc(cc1OC)F)F)cc2CN(CCN(C)C)C
InChI	1/C27H32F2N6O3/c1-6-35-22-13-19(11-17(26(22)38-16-24(35)36)15-34(4)10-9-33(2)3)31-27-30-14-21(29)25(32-27)20-8-7-18(28)12-23(20)37-5/h7-8,11-14H,6,9-10,15-16H2,1-5H3,(H,30,31,32)/f/h31H
InChI_3D	1S/C27H32F2N6O3/c1-6-35-22-13-19(11-17(26(22)38-16-24(35)36)15-34(4)10-9-33(2)3)31-27-30-14-21(29)25(32-27)20-8-7-18(28)12-23(20)37-5/h7-8,11-14H,6,9-10,15-16H2,1-5H3,(H,30,31,32)
AuxInfo	1/1/N:19,20,21,22,23,25,2,1,26,27,3,5,4,6,24,18,8,13,10,7,14,9,12,17,15,11,16,37,38,28,31,29,32,33,30,34,36,35/E:(2,3)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;s3d4;s8d9;s5d7;s2d5;d6;s7s14;;;s17;;;;;;s8;s19;;s26;s6d16;d15s16;s9s17s25;s10s16;s20s21s26;s22s24s27;d17;s11s18;s12s23;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-4.3237,-1.514,0;-5.192,-2.0204,0;0,1.0056,0;.8679,-.4977,0;-6.0661,-.5216,0;-2.606,1.4961,0;-4.3309,-.514,0;.8679,1.5135,0;1.7371,0,0;;1.7358,1.0056,0;-5.1977,-.0153,0;-6.0676,-1.5268,0;-3.4742,.9897,0;-3.4671,-.0102,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;2.6036,-2.4989,0;-2.5962,4.5135,0;-1.7302,6.0135,0;1.7339,4.0135,0;-6.0681,1.4822,0;.8679,2.5135,0;2.6037,-1.4989,0;-.8642,4.5135,0;.0019,4.0135,0;-1.7306,1.0024,0;-2.6003,-.5089,0;2.6038,-.4989,0;-.8653,-.5013,0;-1.7302,5.0135,0;.8679,3.5135,0;4.3408,-.4978,0;2.6012,1.5123,0;-5.2006,.9847,0;-6.9315,-2.0306,0;-4.3431,1.4847,0;-3.8892,-1.7615,0;-5.1884,-2.5204,0;-.4337,1.2543,0;.8677,-.9977,0;-6.4994,-.2722,0;-2.6096,1.996,0;3.6445,1.4777,0;3.966,.9214,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;-2.3462,4.0805,0;-2.8462,4.9465,0;-3.0292,4.2635,0;-1.2302,6.0135,0;-2.2302,6.0135,0;-1.7302,6.5135,0;1.4839,4.4465,0;1.9839,3.5805,0;2.1669,4.2635,0;-6.3168,1.0485,0;-5.8194,1.916,0;-6.5018,1.731,0;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;-1.1142,4.0805,0;-.6142,4.9465,0;.2519,4.4465,0;-.2481,3.5805,0;-.8646,-1.0013,0;
Duplicates	CHEMBL5186365_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186365_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186365_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186365_p0.sdf