CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199213_p0 (2542165)

Formula C₃₄H₂₇ClF₃N₇O₃

MW 674.09

InChIKey MZKGDLHNPNNYSM-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 81

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.24

logP 6.9836

PSA 102.41

MR 179.464

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.22254

PM7_Total_Energy_ev -8390.09658

PM7_Electronic_Energy_ev -75475.75144

PM7_Dipole_Debye 4.06093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -1.831

PM7_COSMO_Area_square_ang 642.14

PM7_COSMO_Volue_cubic_ang 740.57

PM7_Electron_Affinity_ev 1.831

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 6.985

PM7_Global_Hardness_ev 3.4925

PM7_Global_Softness_ev 0.2863278453829635

PM7_Chemical_Potential_ev -5.3235

PM7_Electronigativity_ev 5.3235

PM7_Back_Donation_Energy_ev -0.873125

PM7_Electrophilicity_ev 4.0572157838224765

OPENEYE_Name [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-indol-2-yl]methanone

SMILES c1cc(cc2c1cc(n2C)C(=O)N3CCN(CC3)Cc4ccc(cc4)Cl)Oc5cnc(cn5)c6nc(no6)c7ccc(cc7)C(F)(F)F

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1cc2c(n1C)cc(cc2)Oc1cnc(cn1)c1onc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C34H27ClF3N7O3/c1-43-28-17-26(11-6-23(28)16-29(43)33(46)45-14-12-44(13-15-45)20-21-2-9-25(35)10-3-21)47-30-19-39-27(18-40-30)32-41-31(42-48-32)22-4-7-24(8-5-22)34(36,37)38/h2-11,16-19H,12-15,20H2,1H3

InChI_3D 1S/C34H27ClF3N7O3/c1-43-28-17-26(11-6-23(28)16-29(43)33(46)45-14-12-44(13-15-45)20-21-2-9-25(35)10-3-21)47-30-19-39-27(18-40-30)32-41-31(42-48-32)22-4-7-24(8-5-22)34(36,37)38/h2-11,16-19H,12-15,20H2,1H3

AuxInfo 1/0/N:32,6,7,2,3,1,4,5,9,10,8,30,31,28,29,11,12,13,14,33,17,16,15,18,21,20,22,19,23,24,25,26,27,34,48,45,46,47,35,36,37,38,39,41,40,42,44,43/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(36,37,38)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d1;d6;s7;;;;;s1s11;s2d3;s6d7;s4d5;s12d15;s8d12;s9d10;d13;d11;s14;s16;s22;s23;;;s28;s29;;s17;s18;d14s22;s13d24;s25d26;d25;s19s23s32;s27s28s29;s30s31s33;d27;s26s38;s20s24;s34;s34;s34;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s32;s33;s33;/rC:.868,-.4978,0;-6.8204,-2.7157,0;-5.2352,-3.4209,0;-7.229,-3.6341,0;-5.6438,-4.3393,0;6.2887,-4.7011,0;7.7912,-3.8335,0;;6.7913,-5.5716,0;8.2938,-4.704,0;2.6938,-.3125,0;.868,1.5138,0;-2.5993,-.5018,0;-2.6025,1.5032,0;1.736,-.0012,0;-5.8256,-2.6137,0;6.7912,-3.8365,0;-6.6427,-4.4506,0;1.736,1.0058,0;0,1.0058,0;7.7965,-5.5775,0;-3.4698,.0007,0;3.2858,.5023,0;-1.732,1.0007,0;-5.4191,-1.7001,0;-4.3365,-.4981,0;4.2858,.5024,0;4.2835,-1.2283,0;5.7858,-.3608,0;4.7861,-2.0987,0;6.2884,-1.2312,0;3.0028,2.268,0;6.2911,-2.9705,0;-7.0492,-5.3643,0;-3.4671,1.0007,0;-1.7262,-.0043,0;-4.4393,-1.4927,0;-5.9212,-.8335,0;2.6938,1.3169,0;4.7859,-.3636,0;5.7911,-2.1045,0;4.7857,1.3684,0;-5.2486,-.0872,0;-.8675,1.5032,0;-7.9629,-4.9578,0;-6.1355,-5.7707,0;-7.4557,-6.2779,0;8.2965,-6.4434,0;.8677,-.9978,0;-7.1138,-2.3108,0;-4.738,-3.3678,0;-7.7264,-3.6851,0;-5.3486,-4.7429,0;5.7887,-4.7004,0;8.0405,-3.4001,0;-.4327,-.2506,0;6.5401,-6.0039,0;8.7938,-4.7025,0;2.8483,-.788,0;.868,2.0138,0;-2.6008,-1.0017,0;-2.6032,2.0032,0;3.9011,-.9062,0;3.9002,-1.5494,0;6.2555,-.1893,0;5.6981,.1314,0;4.3159,-2.2688,0;4.8711,-2.5914,0;6.6727,-1.5511,0;6.6708,-.9091,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.7241,-2.7204,0;5.8581,-3.2205,0;

Duplicates CHEMBL5199213_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199213_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199213_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199213_p0.sdf

Formula	C₃₄H₂₇ClF₃N₇O₃
MW	674.09
InChIKey	MZKGDLHNPNNYSM-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	81
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.24
logP	6.9836
PSA	102.41
MR	179.464
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.22254
PM7_Total_Energy_ev	-8390.09658
PM7_Electronic_Energy_ev	-75475.75144
PM7_Dipole_Debye	4.06093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-1.831
PM7_COSMO_Area_square_ang	642.14
PM7_COSMO_Volue_cubic_ang	740.57
PM7_Electron_Affinity_ev	1.831
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	6.985
PM7_Global_Hardness_ev	3.4925
PM7_Global_Softness_ev	0.2863278453829635
PM7_Chemical_Potential_ev	-5.3235
PM7_Electronigativity_ev	5.3235
PM7_Back_Donation_Energy_ev	-0.873125
PM7_Electrophilicity_ev	4.0572157838224765
OPENEYE_Name	[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-indol-2-yl]methanone
SMILES	c1cc(cc2c1cc(n2C)C(=O)N3CCN(CC3)Cc4ccc(cc4)Cl)Oc5cnc(cn5)c6nc(no6)c7ccc(cc7)C(F)(F)F
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1cc2c(n1C)cc(cc2)Oc1cnc(cn1)c1onc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C34H27ClF3N7O3/c1-43-28-17-26(11-6-23(28)16-29(43)33(46)45-14-12-44(13-15-45)20-21-2-9-25(35)10-3-21)47-30-19-39-27(18-40-30)32-41-31(42-48-32)22-4-7-24(8-5-22)34(36,37)38/h2-11,16-19H,12-15,20H2,1H3
InChI_3D	1S/C34H27ClF3N7O3/c1-43-28-17-26(11-6-23(28)16-29(43)33(46)45-14-12-44(13-15-45)20-21-2-9-25(35)10-3-21)47-30-19-39-27(18-40-30)32-41-31(42-48-32)22-4-7-24(8-5-22)34(36,37)38/h2-11,16-19H,12-15,20H2,1H3
AuxInfo	1/0/N:32,6,7,2,3,1,4,5,9,10,8,30,31,28,29,11,12,13,14,33,17,16,15,18,21,20,22,19,23,24,25,26,27,34,48,45,46,47,35,36,37,38,39,41,40,42,44,43/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(36,37,38)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d1;d6;s7;;;;;s1s11;s2d3;s6d7;s4d5;s12d15;s8d12;s9d10;d13;d11;s14;s16;s22;s23;;;s28;s29;;s17;s18;d14s22;s13d24;s25d26;d25;s19s23s32;s27s28s29;s30s31s33;d27;s26s38;s20s24;s34;s34;s34;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s32;s33;s33;/rC:.868,-.4978,0;-6.8204,-2.7157,0;-5.2352,-3.4209,0;-7.229,-3.6341,0;-5.6438,-4.3393,0;6.2887,-4.7011,0;7.7912,-3.8335,0;;6.7913,-5.5716,0;8.2938,-4.704,0;2.6938,-.3125,0;.868,1.5138,0;-2.5993,-.5018,0;-2.6025,1.5032,0;1.736,-.0012,0;-5.8256,-2.6137,0;6.7912,-3.8365,0;-6.6427,-4.4506,0;1.736,1.0058,0;0,1.0058,0;7.7965,-5.5775,0;-3.4698,.0007,0;3.2858,.5023,0;-1.732,1.0007,0;-5.4191,-1.7001,0;-4.3365,-.4981,0;4.2858,.5024,0;4.2835,-1.2283,0;5.7858,-.3608,0;4.7861,-2.0987,0;6.2884,-1.2312,0;3.0028,2.268,0;6.2911,-2.9705,0;-7.0492,-5.3643,0;-3.4671,1.0007,0;-1.7262,-.0043,0;-4.4393,-1.4927,0;-5.9212,-.8335,0;2.6938,1.3169,0;4.7859,-.3636,0;5.7911,-2.1045,0;4.7857,1.3684,0;-5.2486,-.0872,0;-.8675,1.5032,0;-7.9629,-4.9578,0;-6.1355,-5.7707,0;-7.4557,-6.2779,0;8.2965,-6.4434,0;.8677,-.9978,0;-7.1138,-2.3108,0;-4.738,-3.3678,0;-7.7264,-3.6851,0;-5.3486,-4.7429,0;5.7887,-4.7004,0;8.0405,-3.4001,0;-.4327,-.2506,0;6.5401,-6.0039,0;8.7938,-4.7025,0;2.8483,-.788,0;.868,2.0138,0;-2.6008,-1.0017,0;-2.6032,2.0032,0;3.9011,-.9062,0;3.9002,-1.5494,0;6.2555,-.1893,0;5.6981,.1314,0;4.3159,-2.2688,0;4.8711,-2.5914,0;6.6727,-1.5511,0;6.6708,-.9091,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.7241,-2.7204,0;5.8581,-3.2205,0;
Duplicates	CHEMBL5199213_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199213_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199213_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199213_p0.sdf