CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192825_s0_p7 (2535268)

Formula C₂₂H₁₈Cl₂F₃N₄O₂

MW 498.32

InChIKey BLAJBUMIXJLMLB-DYHTVGLNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 7.3091

PSA 102.4

MR 123.224

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.81783

PM7_Total_Energy_ev -6205.15845

PM7_Electronic_Energy_ev -46352.3605

PM7_Dipole_Debye 23.07181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.851

PM7_LUMO_Energy_ev -4.281

PM7_COSMO_Area_square_ang 473.7

PM7_COSMO_Volue_cubic_ang 526.27

PM7_Electron_Affinity_ev 4.281

PM7_Ionization_Energy_ev 11.851

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -8.066

PM7_Electronigativity_ev 8.066

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 8.594498811096432

OPENEYE_Name [amino-[4-[(3,4-dichlorobenzoyl)amino]-2-[[4-(trifluoromethyl)phenyl]methoxy]anilino]methylene]ammonium

SMILES c1cc(c(cc1C(=O)Nc2ccc(c(c2)OCc3ccc(cc3)C(F)(F)F)NC(=[NH2+])N)Cl)Cl

Canonical_SMILES NC(=[NH2])Nc1ccc(cc1OCc1ccc(cc1)C(F)(F)F)NC(=O)c1ccc(c(c1)Cl)Cl

InChI 1/C22H17Cl2F3N4O2/c23-16-7-3-13(9-17(16)24)20(32)30-15-6-8-18(31-21(28)29)19(10-15)33-11-12-1-4-14(5-2-12)22(25,26)27/h1-10H,11H2,(H,30,32)(H4,28,29,31)/p+1/fC22H18Cl2F3N4O2/h30-31H,28-29H2/q+1

InChI_3D 1S/C22H18Cl2F3N4O2/c23-16-7-3-13(9-17(16)24)20(32)30-15-6-8-18(31-21(28)29)19(10-15)33-11-12-1-4-14(5-2-12)22(25,26)27/h1-10,31H,11,28-29H2,(H,30,32)

AuxInfo 1/1/N:2,3,1,4,5,6,8,7,9,10,21,12,11,13,14,17,18,15,16,19,20,22,32,33,29,30,31,23,24,25,26,27,28/E:(1,2)(4,5)(25,26,27)(28,29)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOFFFClClHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;d1;;;s1d9;s2d3;s4d5;s6d10;s7;s10d15;s8;s9d17;s11;;s12;s13;d20;s20;s14s19;s15s20;d19;s16s21;s22;s22;s22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s23;s24;s24;s25;s26;s23;/rC:;2.3847,-3.3926,0;3.2522,-4.8951,0;1.5141,-3.8952,0;2.3816,-5.3977,0;4.9813,.1153,0;5.8488,-.3822,0;-.8675,.4975,0;.8675,1.5027,0;4.1138,-1.3874,0;.8675,.4975,0;3.2493,-3.8951,0;1.5082,-4.9003,0;4.1138,-.3822,0;5.8488,-1.3874,0;4.9813,-1.8951,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;8.2315,-1.7554,0;4.1153,-3.3951,0;.6422,-5.4003,0;8.2285,-.7554,0;9.099,-2.2528,0;3.2485,.119,0;7.3669,-2.2579,0;2.3803,-1.3797,0;4.9813,-2.8951,0;.1422,-4.5343,0;1.1422,-6.2663,0;-.2238,-5.9003,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;2.3854,-2.8926,0;3.6856,-5.1445,0;1.0819,-3.6439,0;2.3831,-5.8977,0;4.9813,.6153,0;6.2815,-.1316,0;-1.3001,.2469,0;1.3012,1.7514,0;3.6801,-1.6361,0;4.3653,-3.8281,0;3.8653,-2.9621,0;8.6608,-.5041,0;9.5313,-2.0015,0;9.1005,-2.7528,0;3.2492,.619,0;7.3684,-2.7579,0;7.7948,-.5067,0;

Duplicates CHEMBL5192825_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192825_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192825_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192825_s0_p7.sdf

Formula	C₂₂H₁₈Cl₂F₃N₄O₂
MW	498.32
InChIKey	BLAJBUMIXJLMLB-DYHTVGLNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	7.3091
PSA	102.4
MR	123.224
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.81783
PM7_Total_Energy_ev	-6205.15845
PM7_Electronic_Energy_ev	-46352.3605
PM7_Dipole_Debye	23.07181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.851
PM7_LUMO_Energy_ev	-4.281
PM7_COSMO_Area_square_ang	473.7
PM7_COSMO_Volue_cubic_ang	526.27
PM7_Electron_Affinity_ev	4.281
PM7_Ionization_Energy_ev	11.851
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-8.066
PM7_Electronigativity_ev	8.066
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	8.594498811096432
OPENEYE_Name	[amino-[4-[(3,4-dichlorobenzoyl)amino]-2-[[4-(trifluoromethyl)phenyl]methoxy]anilino]methylene]ammonium
SMILES	c1cc(c(cc1C(=O)Nc2ccc(c(c2)OCc3ccc(cc3)C(F)(F)F)NC(=[NH2+])N)Cl)Cl
Canonical_SMILES	NC(=[NH2])Nc1ccc(cc1OCc1ccc(cc1)C(F)(F)F)NC(=O)c1ccc(c(c1)Cl)Cl
InChI	1/C22H17Cl2F3N4O2/c23-16-7-3-13(9-17(16)24)20(32)30-15-6-8-18(31-21(28)29)19(10-15)33-11-12-1-4-14(5-2-12)22(25,26)27/h1-10H,11H2,(H,30,32)(H4,28,29,31)/p+1/fC22H18Cl2F3N4O2/h30-31H,28-29H2/q+1
InChI_3D	1S/C22H18Cl2F3N4O2/c23-16-7-3-13(9-17(16)24)20(32)30-15-6-8-18(31-21(28)29)19(10-15)33-11-12-1-4-14(5-2-12)22(25,26)27/h1-10,31H,11,28-29H2,(H,30,32)
AuxInfo	1/1/N:2,3,1,4,5,6,8,7,9,10,21,12,11,13,14,17,18,15,16,19,20,22,32,33,29,30,31,23,24,25,26,27,28/E:(1,2)(4,5)(25,26,27)(28,29)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOFFFClClHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;d1;;;s1d9;s2d3;s4d5;s6d10;s7;s10d15;s8;s9d17;s11;;s12;s13;d20;s20;s14s19;s15s20;d19;s16s21;s22;s22;s22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s23;s24;s24;s25;s26;s23;/rC:;2.3847,-3.3926,0;3.2522,-4.8951,0;1.5141,-3.8952,0;2.3816,-5.3977,0;4.9813,.1153,0;5.8488,-.3822,0;-.8675,.4975,0;.8675,1.5027,0;4.1138,-1.3874,0;.8675,.4975,0;3.2493,-3.8951,0;1.5082,-4.9003,0;4.1138,-.3822,0;5.8488,-1.3874,0;4.9813,-1.8951,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;8.2315,-1.7554,0;4.1153,-3.3951,0;.6422,-5.4003,0;8.2285,-.7554,0;9.099,-2.2528,0;3.2485,.119,0;7.3669,-2.2579,0;2.3803,-1.3797,0;4.9813,-2.8951,0;.1422,-4.5343,0;1.1422,-6.2663,0;-.2238,-5.9003,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;2.3854,-2.8926,0;3.6856,-5.1445,0;1.0819,-3.6439,0;2.3831,-5.8977,0;4.9813,.6153,0;6.2815,-.1316,0;-1.3001,.2469,0;1.3012,1.7514,0;3.6801,-1.6361,0;4.3653,-3.8281,0;3.8653,-2.9621,0;8.6608,-.5041,0;9.5313,-2.0015,0;9.1005,-2.7528,0;3.2492,.619,0;7.3684,-2.7579,0;7.7948,-.5067,0;
Duplicates	CHEMBL5192825_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192825_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192825_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192825_s0_p7.sdf