CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199443_p7 (2542405)

Formula C₂₉H₂₉ClF₃N₄O₄

MW 590.03

InChIKey KDLRRPIDWIZFMF-VLJOXZPDNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.95

logP 6.3296

PSA 86.15

MR 153.517

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.29128

PM7_Total_Energy_ev -7535.95551

PM7_Electronic_Energy_ev -63949.52092

PM7_Dipole_Debye 41.41274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.39

PM7_LUMO_Energy_ev -4.092

PM7_COSMO_Area_square_ang 575.54

PM7_COSMO_Volue_cubic_ang 663.03

PM7_Electron_Affinity_ev 4.092

PM7_Ionization_Energy_ev 10.39

PM7_Energy_Gap_ev 6.298

PM7_Global_Hardness_ev 3.149

PM7_Global_Softness_ev 0.31756113051762463

PM7_Chemical_Potential_ev -7.241

PM7_Electronigativity_ev 7.241

PM7_Back_Donation_Energy_ev -0.78725

PM7_Electrophilicity_ev 8.325195458875834

OPENEYE_Name 2-[[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-methoxy-2-methyl-7-quinolyl]oxy]ethyl-dimethyl-ammonium

SMILES c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)Oc3cc4cc(c(cc4nc3C)OCC[NH+](C)C)OC

Canonical_SMILES COc1cc2cc(Oc3ccc(cc3)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl)c(nc2cc1OCC[NH+](C)C)C

InChI 1/C29H28ClF3N4O4/c1-17-25(13-18-14-26(39-4)27(16-24(18)34-17)40-12-11-37(2)3)41-21-8-5-19(6-9-21)35-28(38)36-20-7-10-23(30)22(15-20)29(31,32)33/h5-10,13-16H,11-12H2,1-4H3,(H2,35,36,38)/p+1/fC29H29ClF3N4O4/h35-37H/q+1

InChI_3D 1S/C29H28ClF3N4O4/c1-17-25(13-18-14-26(39-4)27(16-24(18)34-17)40-12-11-37(2)3)41-21-8-5-19(6-9-21)35-28(38)36-20-7-10-23(30)22(15-20)29(31,32)33/h5-10,13-16H,11-12H2,1-4H3,(H2,35,36,38)/p+1

AuxInfo 1/1/N:23,24,25,26,1,2,3,4,5,6,27,28,8,7,9,10,21,11,14,15,16,12,20,13,18,17,19,22,29,41,38,39,40,30,31,32,33,34,36,37,35/E:(2,3)(5,6)(8,9)(31,32,33)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;d7s8;s9;d10s11;s1d2;s3d9;s4d5;s7;d8;s10d17;s6d12;s18;;s21;;;;;s27;s12;s13d21;s14s22;s15s22;s24s25s27;d22;s16s18;s17s26;s19s28;s29;s29;s29;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;s32;s33;/rC:3.4579,-3.7701,0;5.1929,-3.7799,0;2.571,-8.2628,0;3.4635,-2.7649,0;5.1985,-2.7747,0;1.6977,-8.7605,0;.8707,-.4993,0;2.6039,-.5053,0;1.712,-6.7554,0;.8707,1.5185,0;1.7371,0,0;.8386,-7.2531,0;1.7414,1.0089,0;4.3226,-4.2725,0;2.5737,-7.2627,0;4.3339,-2.2621,0;;3.4805,-.0073,0;0,1.0089,0;.8271,-8.2581,0;3.4848,1.0014,0;3.4482,-5.7676,0;4.3535,1.4968,0;-2.9586,-.8659,0;-4.3257,-.5039,0;-.8638,-1.5013,0;-2.5966,.5012,0;-1.732,1.0038,0;-.0231,-6.7457,0;2.6125,1.5125,0;4.317,-5.2725,0;3.4426,-6.7676,0;-3.4611,-.0014,0;2.585,-5.2628,0;4.3437,-.5122,0;-.8653,-.5013,0;-.8675,1.5063,0;-.5305,-7.6074,0;.4843,-5.8839,0;-.8848,-6.2383,0;-.0418,-8.7533,0;3.0239,-4.0183,0;5.6241,-4.0329,0;3.003,-8.5146,0;3.0312,-2.5138,0;5.6337,-2.5284,0;1.6964,-9.2605,0;.8712,-.9993,0;2.6011,-1.0053,0;1.7155,-6.2554,0;.8707,2.0185,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;-2.5263,-.6146,0;-3.3908,-1.1172,0;-2.7073,-1.2982,0;-4.0744,-.9362,0;-4.5769,-.0716,0;-4.7579,-.7552,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.3453,.0689,0;-2.8479,.9335,0;-1.9833,1.436,0;-1.4808,.5715,0;4.7486,-5.5249,0;3.8742,-7.02,0;-3.7124,.4309,0;

Duplicates CHEMBL5199443_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199443_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199443_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199443_p7.sdf

Formula	C₂₉H₂₉ClF₃N₄O₄
MW	590.03
InChIKey	KDLRRPIDWIZFMF-VLJOXZPDNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.95
logP	6.3296
PSA	86.15
MR	153.517
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.29128
PM7_Total_Energy_ev	-7535.95551
PM7_Electronic_Energy_ev	-63949.52092
PM7_Dipole_Debye	41.41274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.39
PM7_LUMO_Energy_ev	-4.092
PM7_COSMO_Area_square_ang	575.54
PM7_COSMO_Volue_cubic_ang	663.03
PM7_Electron_Affinity_ev	4.092
PM7_Ionization_Energy_ev	10.39
PM7_Energy_Gap_ev	6.298
PM7_Global_Hardness_ev	3.149
PM7_Global_Softness_ev	0.31756113051762463
PM7_Chemical_Potential_ev	-7.241
PM7_Electronigativity_ev	7.241
PM7_Back_Donation_Energy_ev	-0.78725
PM7_Electrophilicity_ev	8.325195458875834
OPENEYE_Name	2-[[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-methoxy-2-methyl-7-quinolyl]oxy]ethyl-dimethyl-ammonium
SMILES	c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)Oc3cc4cc(c(cc4nc3C)OCC[NH+](C)C)OC
Canonical_SMILES	COc1cc2cc(Oc3ccc(cc3)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl)c(nc2cc1OCC[NH+](C)C)C
InChI	1/C29H28ClF3N4O4/c1-17-25(13-18-14-26(39-4)27(16-24(18)34-17)40-12-11-37(2)3)41-21-8-5-19(6-9-21)35-28(38)36-20-7-10-23(30)22(15-20)29(31,32)33/h5-10,13-16H,11-12H2,1-4H3,(H2,35,36,38)/p+1/fC29H29ClF3N4O4/h35-37H/q+1
InChI_3D	1S/C29H28ClF3N4O4/c1-17-25(13-18-14-26(39-4)27(16-24(18)34-17)40-12-11-37(2)3)41-21-8-5-19(6-9-21)35-28(38)36-20-7-10-23(30)22(15-20)29(31,32)33/h5-10,13-16H,11-12H2,1-4H3,(H2,35,36,38)/p+1
AuxInfo	1/1/N:23,24,25,26,1,2,3,4,5,6,27,28,8,7,9,10,21,11,14,15,16,12,20,13,18,17,19,22,29,41,38,39,40,30,31,32,33,34,36,37,35/E:(2,3)(5,6)(8,9)(31,32,33)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;d7s8;s9;d10s11;s1d2;s3d9;s4d5;s7;d8;s10d17;s6d12;s18;;s21;;;;;s27;s12;s13d21;s14s22;s15s22;s24s25s27;d22;s16s18;s17s26;s19s28;s29;s29;s29;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;s32;s33;/rC:3.4579,-3.7701,0;5.1929,-3.7799,0;2.571,-8.2628,0;3.4635,-2.7649,0;5.1985,-2.7747,0;1.6977,-8.7605,0;.8707,-.4993,0;2.6039,-.5053,0;1.712,-6.7554,0;.8707,1.5185,0;1.7371,0,0;.8386,-7.2531,0;1.7414,1.0089,0;4.3226,-4.2725,0;2.5737,-7.2627,0;4.3339,-2.2621,0;;3.4805,-.0073,0;0,1.0089,0;.8271,-8.2581,0;3.4848,1.0014,0;3.4482,-5.7676,0;4.3535,1.4968,0;-2.9586,-.8659,0;-4.3257,-.5039,0;-.8638,-1.5013,0;-2.5966,.5012,0;-1.732,1.0038,0;-.0231,-6.7457,0;2.6125,1.5125,0;4.317,-5.2725,0;3.4426,-6.7676,0;-3.4611,-.0014,0;2.585,-5.2628,0;4.3437,-.5122,0;-.8653,-.5013,0;-.8675,1.5063,0;-.5305,-7.6074,0;.4843,-5.8839,0;-.8848,-6.2383,0;-.0418,-8.7533,0;3.0239,-4.0183,0;5.6241,-4.0329,0;3.003,-8.5146,0;3.0312,-2.5138,0;5.6337,-2.5284,0;1.6964,-9.2605,0;.8712,-.9993,0;2.6011,-1.0053,0;1.7155,-6.2554,0;.8707,2.0185,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;-2.5263,-.6146,0;-3.3908,-1.1172,0;-2.7073,-1.2982,0;-4.0744,-.9362,0;-4.5769,-.0716,0;-4.7579,-.7552,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.3453,.0689,0;-2.8479,.9335,0;-1.9833,1.436,0;-1.4808,.5715,0;4.7486,-5.5249,0;3.8742,-7.02,0;-3.7124,.4309,0;
Duplicates	CHEMBL5199443_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199443_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199443_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199443_p7.sdf