CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193597 (106914)

Formula C₂₁H₁₇ClF₂N₄O₂

MW 430.84

InChIKey ZRPZPNYZFSJUPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.7715

PSA 69.56

MR 117.523

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.06324

PM7_Total_Energy_ev -5340.82316

PM7_Electronic_Energy_ev -41591.82734

PM7_Dipole_Debye 6.38904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -1.564

PM7_COSMO_Area_square_ang 401.7

PM7_COSMO_Volue_cubic_ang 467.79

PM7_Electron_Affinity_ev 1.564

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 7.61

PM7_Global_Hardness_ev 3.805

PM7_Global_Softness_ev 0.2628120893561104

PM7_Chemical_Potential_ev -5.369

PM7_Electronigativity_ev 5.369

PM7_Back_Donation_Energy_ev -0.95125

PM7_Electrophilicity_ev 3.787931800262812

OPENEYE_Name 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxy-phenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

SMILES c1cc(c(c(c1)F)c2c(c3c(cc2Cl)c(ncn3)N4CCN(CC4)C(=O)C=C)F)O

Canonical_SMILES C=CC(=O)N1CCN(CC1)c1ncnc2c1cc(Cl)c(c2F)c1c(O)cccc1F

InChI 1/C21H17ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h2-5,10-11,29H,1,6-9H2

InChI_3D 1S/C21H17ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h2-5,10-11,29H,1,6-9H2

AuxInfo 1/0/N:15,16,1,3,2,20,21,18,19,4,5,6,13,11,10,17,8,7,12,9,14,30,28,29,22,23,25,24,27,26/E:(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOFFClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;s7;s6;s2d7;d3s7;s8d9;s4d8;s6;;d15;s16;;;s18;s19;d5s9;s5d14;s14s18s19;s17s20s21;d17;s10;s11;s12;s13;s1;s2;s3;s4;s5;s15;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s27;/rC:-2.6114,2.4928,0;-2.6026,1.4928,0;-1.7438,3.0005,0;.8679,-.4977,0;3.4735,1.0079,0;1.7371,0,0;-.8675,1.5031,0;0,1.0056,0;1.7358,1.0056,0;-1.735,.9953,0;-.8675,2.5082,0;.8679,1.5135,0;;2.6038,-.4989,0;3.4694,-6.7592,0;3.4694,-5.7592,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;1.7374,-5.759,0;-1.7306,-.0047,0;-.0044,3.0133,0;.8679,2.5135,0;-.8653,-.5013,0;-3.0462,2.7396,0;-3.0341,1.2402,0;-1.7482,3.5005,0;.8677,-.9977,0;3.9064,1.258,0;3.9023,-7.0092,0;3.0363,-7.0091,0;3.9025,-5.5092,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-2.1625,-.2566,0;

Duplicates ChEBI193597

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193597.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193597.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193597.sdf

Formula	C₂₁H₁₇ClF₂N₄O₂
MW	430.84
InChIKey	ZRPZPNYZFSJUPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.7715
PSA	69.56
MR	117.523
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.06324
PM7_Total_Energy_ev	-5340.82316
PM7_Electronic_Energy_ev	-41591.82734
PM7_Dipole_Debye	6.38904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-1.564
PM7_COSMO_Area_square_ang	401.7
PM7_COSMO_Volue_cubic_ang	467.79
PM7_Electron_Affinity_ev	1.564
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	7.61
PM7_Global_Hardness_ev	3.805
PM7_Global_Softness_ev	0.2628120893561104
PM7_Chemical_Potential_ev	-5.369
PM7_Electronigativity_ev	5.369
PM7_Back_Donation_Energy_ev	-0.95125
PM7_Electrophilicity_ev	3.787931800262812
OPENEYE_Name	1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxy-phenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES	c1cc(c(c(c1)F)c2c(c3c(cc2Cl)c(ncn3)N4CCN(CC4)C(=O)C=C)F)O
Canonical_SMILES	C=CC(=O)N1CCN(CC1)c1ncnc2c1cc(Cl)c(c2F)c1c(O)cccc1F
InChI	1/C21H17ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h2-5,10-11,29H,1,6-9H2
InChI_3D	1S/C21H17ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h2-5,10-11,29H,1,6-9H2
AuxInfo	1/0/N:15,16,1,3,2,20,21,18,19,4,5,6,13,11,10,17,8,7,12,9,14,30,28,29,22,23,25,24,27,26/E:(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOFFClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;s7;s6;s2d7;d3s7;s8d9;s4d8;s6;;d15;s16;;;s18;s19;d5s9;s5d14;s14s18s19;s17s20s21;d17;s10;s11;s12;s13;s1;s2;s3;s4;s5;s15;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s27;/rC:-2.6114,2.4928,0;-2.6026,1.4928,0;-1.7438,3.0005,0;.8679,-.4977,0;3.4735,1.0079,0;1.7371,0,0;-.8675,1.5031,0;0,1.0056,0;1.7358,1.0056,0;-1.735,.9953,0;-.8675,2.5082,0;.8679,1.5135,0;;2.6038,-.4989,0;3.4694,-6.7592,0;3.4694,-5.7592,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;1.7374,-5.759,0;-1.7306,-.0047,0;-.0044,3.0133,0;.8679,2.5135,0;-.8653,-.5013,0;-3.0462,2.7396,0;-3.0341,1.2402,0;-1.7482,3.5005,0;.8677,-.9977,0;3.9064,1.258,0;3.9023,-7.0092,0;3.0363,-7.0091,0;3.9025,-5.5092,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-2.1625,-.2566,0;
Duplicates	ChEBI193597
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193597.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193597.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193597.sdf