CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194711_t0 (2537344)

Formula C₂₄H₁₇ClF₃N₅O₄

MW 531.88

InChIKey GYBNMGXWZVREAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.01

logP 5.8501

PSA 112.13

MR 135.662

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.36631

PM7_Total_Energy_ev -6948.81933

PM7_Electronic_Energy_ev -55489.54295

PM7_Dipole_Debye 4.33094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -1.944

PM7_COSMO_Area_square_ang 476.07

PM7_COSMO_Volue_cubic_ang 558.17

PM7_Electron_Affinity_ev 1.944

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -5.6915

PM7_Electronigativity_ev 5.6915

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 4.321970947298198

OPENEYE_Name [4-[6-chloro-7-[4-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]-(5-nitro-2-furyl)methanone

SMILES c1cc(ccc1c2cc3c(cc2Cl)c(ncn3)N4CCN(CC4)C(=O)c5ccc(o5)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES Clc1cc2c(cc1c1ccc(cc1)C(F)(F)F)ncnc2N1CCN(CC1)C(=O)c1ccc(o1)[N](=O)O

InChI 1/C24H17ClF3N5O4/c25-18-11-17-19(12-16(18)14-1-3-15(4-2-14)24(26,27)28)29-13-30-22(17)31-7-9-32(10-8-31)23(34)20-5-6-21(37-20)33(35)36/h1-6,11-13H,7-10H2

InChI_3D 1S/C24H18ClF3N5O4/c25-18-11-17-19(12-16(18)14-1-3-15(4-2-14)24(26,27)28)29-13-30-22(17)31-7-9-32(10-8-31)23(34)20-5-6-21(37-20)33(35)36/h1-6,11-13H,7-10H2,(H,35,36)

AuxInfo 1/0/N:1,2,3,4,5,6,20,21,22,23,7,8,9,11,13,12,10,15,14,16,18,17,19,24,37,34,35,36,25,26,27,28,29,31,30,32,33/E:(1,2)(3,4)(7,8)(9,10)(26,27,28)(35,36)/CRV:33.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFFFClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;;d7;s1d2;s8s11;s3d4;d8s10;s7d12;d5;s10;d6;s16;;;s20;s21;s13;d9s14;s9d17;s17s20s21;s19s22s23;s18;s29;d19;d29;s16s18;s24;s24;s24;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-1.7306,.998,0;-.8675,2.5031,0;-2.6026,1.498,0;-1.7395,3.0031,0;.8252,-5.3495,0;.1547,-6.0934,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;-.8675,1.5031,0;0,1.0056,0;-2.6115,2.5031,0;1.7358,1.0056,0;;1.7374,-5.759,0;2.6038,-.4989,0;.6529,-6.9623,0;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;-3.479,3.0006,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;.2445,-7.875,0;.8307,-8.6852,0;3.4694,-5.7592,0;-.7502,-7.9777,0;1.6358,-6.7542,0;-3.9764,2.1331,0;-2.9815,3.8681,0;-4.3465,3.498,0;-.8653,-.5013,0;-1.7284,.498,0;-.4349,2.7537,0;-3.0341,1.2455,0;-1.7395,3.5031,0;.7221,-4.8602,0;-.3425,-6.0403,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;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;

Duplicates CHEMBL5194711_t0;CHEMBL5194711_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194711_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194711_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194711_t0.sdf

Formula	C₂₄H₁₇ClF₃N₅O₄
MW	531.88
InChIKey	GYBNMGXWZVREAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.01
logP	5.8501
PSA	112.13
MR	135.662
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.36631
PM7_Total_Energy_ev	-6948.81933
PM7_Electronic_Energy_ev	-55489.54295
PM7_Dipole_Debye	4.33094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-1.944
PM7_COSMO_Area_square_ang	476.07
PM7_COSMO_Volue_cubic_ang	558.17
PM7_Electron_Affinity_ev	1.944
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-5.6915
PM7_Electronigativity_ev	5.6915
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	4.321970947298198
OPENEYE_Name	[4-[6-chloro-7-[4-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]-(5-nitro-2-furyl)methanone
SMILES	c1cc(ccc1c2cc3c(cc2Cl)c(ncn3)N4CCN(CC4)C(=O)c5ccc(o5)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	Clc1cc2c(cc1c1ccc(cc1)C(F)(F)F)ncnc2N1CCN(CC1)C(=O)c1ccc(o1)[N](=O)O
InChI	1/C24H17ClF3N5O4/c25-18-11-17-19(12-16(18)14-1-3-15(4-2-14)24(26,27)28)29-13-30-22(17)31-7-9-32(10-8-31)23(34)20-5-6-21(37-20)33(35)36/h1-6,11-13H,7-10H2
InChI_3D	1S/C24H18ClF3N5O4/c25-18-11-17-19(12-16(18)14-1-3-15(4-2-14)24(26,27)28)29-13-30-22(17)31-7-9-32(10-8-31)23(34)20-5-6-21(37-20)33(35)36/h1-6,11-13H,7-10H2,(H,35,36)
AuxInfo	1/0/N:1,2,3,4,5,6,20,21,22,23,7,8,9,11,13,12,10,15,14,16,18,17,19,24,37,34,35,36,25,26,27,28,29,31,30,32,33/E:(1,2)(3,4)(7,8)(9,10)(26,27,28)(35,36)/CRV:33.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFFFClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;;d7;s1d2;s8s11;s3d4;d8s10;s7d12;d5;s10;d6;s16;;;s20;s21;s13;d9s14;s9d17;s17s20s21;s19s22s23;s18;s29;d19;d29;s16s18;s24;s24;s24;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-1.7306,.998,0;-.8675,2.5031,0;-2.6026,1.498,0;-1.7395,3.0031,0;.8252,-5.3495,0;.1547,-6.0934,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;-.8675,1.5031,0;0,1.0056,0;-2.6115,2.5031,0;1.7358,1.0056,0;;1.7374,-5.759,0;2.6038,-.4989,0;.6529,-6.9623,0;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;-3.479,3.0006,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;.2445,-7.875,0;.8307,-8.6852,0;3.4694,-5.7592,0;-.7502,-7.9777,0;1.6358,-6.7542,0;-3.9764,2.1331,0;-2.9815,3.8681,0;-4.3465,3.498,0;-.8653,-.5013,0;-1.7284,.498,0;-.4349,2.7537,0;-3.0341,1.2455,0;-1.7395,3.5031,0;.7221,-4.8602,0;-.3425,-6.0403,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;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;
Duplicates	CHEMBL5194711_t0;CHEMBL5194711_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194711_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194711_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194711_t0.sdf