CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196603_p0 (2539412)

Formula C₂₆H₂₈FN₅O₄

MW 493.54

InChIKey DWJMXSDTTGHUTQ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

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 0

XLogP3 0

XLogP 1.42

logP 3.6883

PSA 89.05

MR 139.965

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.48239

PM7_Total_Energy_ev -6147.55834

PM7_Electronic_Energy_ev -57849.01217

PM7_Dipole_Debye 5.74638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.261

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 464.97

PM7_COSMO_Volue_cubic_ang 576.21

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 8.261

PM7_Energy_Gap_ev 7.323

PM7_Global_Hardness_ev 3.6615

PM7_Global_Softness_ev 0.27311211252219036

PM7_Chemical_Potential_ev -4.5995

PM7_Electronigativity_ev 4.5995

PM7_Back_Donation_Energy_ev -0.915375

PM7_Electrophilicity_ev 2.888898026764987

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

SMILES c1cc(cc(c1c2ccnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)CN5CCOCC5)OC)F

Canonical_SMILES CCN1C(=O)COc2c1cc(Nc1nccc(n1)c1ccc(cc1OC)F)cc2CN1CCOCC1

InChI 1/C26H28FN5O4/c1-3-32-22-14-19(12-17(25(22)36-16-24(32)33)15-31-8-10-35-11-9-31)29-26-28-7-6-21(30-26)20-5-4-18(27)13-23(20)34-2/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,28,29,30)/f/h29H

InChI_3D 1S/C26H28FN5O4/c1-3-32-22-14-19(12-17(25(22)36-16-24(32)33)15-31-8-10-35-11-9-31)29-26-28-7-6-21(30-26)20-5-4-18(27)13-23(20)34-2/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,28,29,30)

AuxInfo 1/1/N:23,24,26,2,1,3,7,19,20,21,22,4,6,5,25,18,9,14,11,8,15,10,13,17,12,16,36,27,31,28,30,29,32,35,34,33/E:(8,9)(10,11)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1;d4;s5;s4d5;s9d10;s6d8;s2d6;s3s8;;;s17;;;s19;s20;;;s9;s23;s7d16;d15s16;s10s17s26;s19s20s25;s11s16;d17;s12s18;s21s22;s13s24;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;/rC:-4.3237,-1.514,0;-5.192,-2.0204,0;-3.4742,.9897,0;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;-3.4671,-.0102,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;.0004,4.011,0;1.7354,4.011,0;.0004,5.0162,0;1.7354,5.0162,0;2.6036,-2.4989,0;-6.0681,1.4822,0;.8679,2.5135,0;2.6037,-1.4989,0;-1.7306,1.0024,0;-2.6003,-.5089,0;2.6038,-.4989,0;.8679,3.5135,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;.8679,5.5239,0;-5.2006,.9847,0;-6.9315,-2.0306,0;-3.8892,-1.7615,0;-5.1884,-2.5204,0;-3.9087,1.2372,0;-.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;-.1697,3.5408,0;-.4921,4.0973,0;2.2279,4.0973,0;1.9055,3.5408,0;-.4918,4.9284,0;-.1725,5.4854,0;1.9083,5.4854,0;2.2276,4.9284,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;-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;-.8646,-1.0013,0;

Duplicates CHEMBL5196603_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196603_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196603_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196603_p0.sdf

Formula	C₂₆H₂₈FN₅O₄
MW	493.54
InChIKey	DWJMXSDTTGHUTQ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
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	0
XLogP3	0
XLogP	1.42
logP	3.6883
PSA	89.05
MR	139.965
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.48239
PM7_Total_Energy_ev	-6147.55834
PM7_Electronic_Energy_ev	-57849.01217
PM7_Dipole_Debye	5.74638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.261
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	464.97
PM7_COSMO_Volue_cubic_ang	576.21
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	8.261
PM7_Energy_Gap_ev	7.323
PM7_Global_Hardness_ev	3.6615
PM7_Global_Softness_ev	0.27311211252219036
PM7_Chemical_Potential_ev	-4.5995
PM7_Electronigativity_ev	4.5995
PM7_Back_Donation_Energy_ev	-0.915375
PM7_Electrophilicity_ev	2.888898026764987
OPENEYE_Name	4-ethyl-6-[[4-(4-fluoro-2-methoxy-phenyl)pyrimidin-2-yl]amino]-8-(morpholinomethyl)-1,4-benzoxazin-3-one
SMILES	c1cc(cc(c1c2ccnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)CN5CCOCC5)OC)F
Canonical_SMILES	CCN1C(=O)COc2c1cc(Nc1nccc(n1)c1ccc(cc1OC)F)cc2CN1CCOCC1
InChI	1/C26H28FN5O4/c1-3-32-22-14-19(12-17(25(22)36-16-24(32)33)15-31-8-10-35-11-9-31)29-26-28-7-6-21(30-26)20-5-4-18(27)13-23(20)34-2/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,28,29,30)/f/h29H
InChI_3D	1S/C26H28FN5O4/c1-3-32-22-14-19(12-17(25(22)36-16-24(32)33)15-31-8-10-35-11-9-31)29-26-28-7-6-21(30-26)20-5-4-18(27)13-23(20)34-2/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,28,29,30)
AuxInfo	1/1/N:23,24,26,2,1,3,7,19,20,21,22,4,6,5,25,18,9,14,11,8,15,10,13,17,12,16,36,27,31,28,30,29,32,35,34,33/E:(8,9)(10,11)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1;d4;s5;s4d5;s9d10;s6d8;s2d6;s3s8;;;s17;;;s19;s20;;;s9;s23;s7d16;d15s16;s10s17s26;s19s20s25;s11s16;d17;s12s18;s21s22;s13s24;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;/rC:-4.3237,-1.514,0;-5.192,-2.0204,0;-3.4742,.9897,0;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;-3.4671,-.0102,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;.0004,4.011,0;1.7354,4.011,0;.0004,5.0162,0;1.7354,5.0162,0;2.6036,-2.4989,0;-6.0681,1.4822,0;.8679,2.5135,0;2.6037,-1.4989,0;-1.7306,1.0024,0;-2.6003,-.5089,0;2.6038,-.4989,0;.8679,3.5135,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;.8679,5.5239,0;-5.2006,.9847,0;-6.9315,-2.0306,0;-3.8892,-1.7615,0;-5.1884,-2.5204,0;-3.9087,1.2372,0;-.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;-.1697,3.5408,0;-.4921,4.0973,0;2.2279,4.0973,0;1.9055,3.5408,0;-.4918,4.9284,0;-.1725,5.4854,0;1.9083,5.4854,0;2.2276,4.9284,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;-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;-.8646,-1.0013,0;
Duplicates	CHEMBL5196603_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196603_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196603_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196603_p0.sdf