CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190481_p7 (2532714)

Formula C₂₁H₂₂ClF₂N₄O

MW 419.88

InChIKey KYNSBOKWWDZNCG-FGHSZRQYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.8266

PSA 53.43

MR 118.613

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.78797

PM7_Total_Energy_ev -5108.14593

PM7_Electronic_Energy_ev -41047.56799

PM7_Dipole_Debye 8.378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.404

PM7_LUMO_Energy_ev -3.744

PM7_COSMO_Area_square_ang 389.78

PM7_COSMO_Volue_cubic_ang 474.35

PM7_Electron_Affinity_ev 3.744

PM7_Ionization_Energy_ev 11.404

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -7.574

PM7_Electronigativity_ev 7.574

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 7.488965535248042

OPENEYE_Name 8-chloro-2-[3-[4-(2,4-difluorophenyl)piperazin-1-ium-1-yl]propyl]-3~{H}-quinazolin-4-one

SMILES c1cc2c(c(c1)Cl)nc([nH]c2=O)CCC[NH+]3CCN(CC3)c4ccc(cc4F)F

Canonical_SMILES Fc1ccc(c(c1)F)N1CC[NH+](CC1)CCCc1nc2c(Cl)cccc2c(=O)[nH]1

InChI 1/C21H21ClF2N4O/c22-16-4-1-3-15-20(16)25-19(26-21(15)29)5-2-8-27-9-11-28(12-10-27)18-7-6-14(23)13-17(18)24/h1,3-4,6-7,13H,2,5,8-12H2,(H,25,26,29)/p+1/fC21H22ClF2N4O/h26-27H/q+1

InChI_3D 1S/C21H21ClF2N4O/c22-16-4-1-3-15-20(16)25-19(26-21(15)29)5-2-8-27-9-11-28(12-10-27)18-7-6-14(23)13-17(18)24/h1,3-4,6-7,13H,2,5,8-12H2,(H,25,26,29)/p+1

AuxInfo 1/1/N:1,20,2,5,19,4,3,21,17,18,15,16,6,10,7,12,11,9,14,8,13,29,27,28,22,23,25,24,26/E:(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNN+OFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;d7;s3;s4d6;s6d9;d5s8;s7;;;;s15;s16;s14;s19;s20;s8d14;s13s14;s9s15s16;s17s18s21;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s25;/rC:;.8679,-.4977,0;10.8895,1.9105,0;11.874,1.7353,0;0,1.0056,0;12.1831,3.4426,0;1.7371,0,0;1.7358,1.0056,0;10.55,2.8567,0;12.5225,2.4965,0;11.1951,3.6275,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;8.9236,2.2651,0;9.2276,3.9731,0;7.934,2.4413,0;8.238,4.1492,0;4.3394,1.5082,0;5.2052,2.0084,0;6.0711,2.5087,0;2.6012,1.5123,0;3.4748,.0023,0;9.5655,3.0319,0;7.5864,3.3842,0;2.6037,-1.4989,0;13.5063,2.3169,0;10.8573,4.5688,0;.8679,2.5135,0;-.4326,-.2506,0;.8677,-.9977,0;10.5669,1.5285,0;12.0429,1.2646,0;-.4337,1.2543,0;12.5073,3.8232,0;9.3566,2.0152,0;8.7522,1.7954,0;9.2288,4.4731,0;9.7203,4.0582,0;7.9342,1.9413,0;7.4418,2.3533,0;7.8064,4.4016,0;8.4107,4.6185,0;4.0892,1.9411,0;4.5895,1.0752,0;4.9551,2.4414,0;5.4554,1.5755,0;5.821,2.9416,0;6.3212,2.0758,0;3.9078,-.2477,0;7.2663,3.7683,0;

Duplicates CHEMBL5190481_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190481_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190481_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190481_p7.sdf

Formula	C₂₁H₂₂ClF₂N₄O
MW	419.88
InChIKey	KYNSBOKWWDZNCG-FGHSZRQYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.8266
PSA	53.43
MR	118.613
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.78797
PM7_Total_Energy_ev	-5108.14593
PM7_Electronic_Energy_ev	-41047.56799
PM7_Dipole_Debye	8.378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.404
PM7_LUMO_Energy_ev	-3.744
PM7_COSMO_Area_square_ang	389.78
PM7_COSMO_Volue_cubic_ang	474.35
PM7_Electron_Affinity_ev	3.744
PM7_Ionization_Energy_ev	11.404
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-7.574
PM7_Electronigativity_ev	7.574
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	7.488965535248042
OPENEYE_Name	8-chloro-2-[3-[4-(2,4-difluorophenyl)piperazin-1-ium-1-yl]propyl]-3~{H}-quinazolin-4-one
SMILES	c1cc2c(c(c1)Cl)nc([nH]c2=O)CCC[NH+]3CCN(CC3)c4ccc(cc4F)F
Canonical_SMILES	Fc1ccc(c(c1)F)N1CC[NH+](CC1)CCCc1nc2c(Cl)cccc2c(=O)[nH]1
InChI	1/C21H21ClF2N4O/c22-16-4-1-3-15-20(16)25-19(26-21(15)29)5-2-8-27-9-11-28(12-10-27)18-7-6-14(23)13-17(18)24/h1,3-4,6-7,13H,2,5,8-12H2,(H,25,26,29)/p+1/fC21H22ClF2N4O/h26-27H/q+1
InChI_3D	1S/C21H21ClF2N4O/c22-16-4-1-3-15-20(16)25-19(26-21(15)29)5-2-8-27-9-11-28(12-10-27)18-7-6-14(23)13-17(18)24/h1,3-4,6-7,13H,2,5,8-12H2,(H,25,26,29)/p+1
AuxInfo	1/1/N:1,20,2,5,19,4,3,21,17,18,15,16,6,10,7,12,11,9,14,8,13,29,27,28,22,23,25,24,26/E:(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNN+OFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;d7;s3;s4d6;s6d9;d5s8;s7;;;;s15;s16;s14;s19;s20;s8d14;s13s14;s9s15s16;s17s18s21;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s25;/rC:;.8679,-.4977,0;10.8895,1.9105,0;11.874,1.7353,0;0,1.0056,0;12.1831,3.4426,0;1.7371,0,0;1.7358,1.0056,0;10.55,2.8567,0;12.5225,2.4965,0;11.1951,3.6275,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;8.9236,2.2651,0;9.2276,3.9731,0;7.934,2.4413,0;8.238,4.1492,0;4.3394,1.5082,0;5.2052,2.0084,0;6.0711,2.5087,0;2.6012,1.5123,0;3.4748,.0023,0;9.5655,3.0319,0;7.5864,3.3842,0;2.6037,-1.4989,0;13.5063,2.3169,0;10.8573,4.5688,0;.8679,2.5135,0;-.4326,-.2506,0;.8677,-.9977,0;10.5669,1.5285,0;12.0429,1.2646,0;-.4337,1.2543,0;12.5073,3.8232,0;9.3566,2.0152,0;8.7522,1.7954,0;9.2288,4.4731,0;9.7203,4.0582,0;7.9342,1.9413,0;7.4418,2.3533,0;7.8064,4.4016,0;8.4107,4.6185,0;4.0892,1.9411,0;4.5895,1.0752,0;4.9551,2.4414,0;5.4554,1.5755,0;5.821,2.9416,0;6.3212,2.0758,0;3.9078,-.2477,0;7.2663,3.7683,0;
Duplicates	CHEMBL5190481_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190481_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190481_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190481_p7.sdf