CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193538_p7 (2536041)

Formula C₃₅H₂₈F₆N₇O₃

MW 708.65

InChIKey KCPHPLIDZLIBGH-OJTCUQQHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 85

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.52

logP 7.5632

PSA 103.61

MR 180.418

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.77395

PM7_Total_Energy_ev -9650.56294

PM7_Electronic_Energy_ev -83903.56996

PM7_Dipole_Debye 28.16331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.014

PM7_LUMO_Energy_ev -4.529

PM7_COSMO_Area_square_ang 659.7

PM7_COSMO_Volue_cubic_ang 770.44

PM7_Electron_Affinity_ev 4.529

PM7_Ionization_Energy_ev 11.014

PM7_Energy_Gap_ev 6.485

PM7_Global_Hardness_ev 3.2425

PM7_Global_Softness_ev 0.3084040092521203

PM7_Chemical_Potential_ev -7.7715

PM7_Electronigativity_ev 7.7715

PM7_Back_Donation_Energy_ev -0.810625

PM7_Electrophilicity_ev 9.31321700077101

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

SMILES c1cc(cc2c1cc(n2C)C(=O)N3CC[NH+](CC3)Cc4ccc(cc4)C(F)(F)F)Oc5cnc(cn5)c6nc(no6)c7ccc(cc7)C(F)(F)F

Canonical_SMILES O=C(c1cc2c(n1C)cc(cc2)Oc1ncc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F)N1CC[NH+](CC1)Cc1ccc(cc1)C(F)(F)F

InChI 1/C35H27F6N7O3/c1-46-28-17-26(50-30-19-42-27(18-43-30)32-44-31(45-51-32)22-4-9-25(10-5-22)35(39,40)41)11-6-23(28)16-29(46)33(49)48-14-12-47(13-15-48)20-21-2-7-24(8-3-21)34(36,37)38/h2-11,16-19H,12-15,20H2,1H3/p+1/fC35H28F6N7O3/h47H/q+1

InChI_3D 1S/C35H27F6N7O3/c1-46-28-17-26(50-30-19-42-27(18-43-30)32-44-31(45-51-32)22-4-9-25(10-5-22)35(39,40)41)11-6-23(28)16-29(46)33(49)48-14-12-47(13-15-48)20-21-2-7-24(8-3-21)34(36,37)38/h2-11,16-19H,12-15,20H2,1H3/p+1

AuxInfo 1/1/N:32,6,7,2,3,1,8,9,4,5,10,30,31,28,29,11,12,13,14,33,17,16,15,19,18,21,22,20,23,24,25,26,27,35,34,49,50,51,46,47,48,36,37,38,39,40,42,41,43,45,44/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(36,37,38)(39,40,41)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;d1;;;;;s1s11;s2d3;s6d7;s4d5;s8d9;s12d15;s10d12;d13;d11;s14;s16;s22;s23;;;s28;s29;;s17;s18;s19;d14s22;s13d24;s25d26;d25;s20s23s32;s27s28s29;s30s31s33;d27;s26s39;s21s24;s34;s34;s34;s35;s35;s35;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;s42;/rC:.868,-.4978,0;-6.8204,-2.7157,0;-5.2352,-3.4209,0;-7.229,-3.6341,0;-5.6438,-4.3393,0;4.3671,-5.1493,0;6.0752,-5.4538,0;4.1907,-6.1389,0;5.8988,-6.4434,0;;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;5.3085,-4.8118,0;-6.6427,-4.4506,0;4.9557,-6.791,0;1.736,1.0058,0;0,1.0058,0;-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;5.484,-3.8273,0;-7.0492,-5.3643,0;4.7802,-7.7755,0;-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;3.7957,-7.6,0;5.7647,-7.951,0;4.6047,-8.76,0;.8677,-.9978,0;-7.1138,-2.3108,0;-4.738,-3.3678,0;-7.7264,-3.6851,0;-5.3486,-4.7429,0;3.9852,-4.8267,0;6.5451,-5.283,0;3.7201,-6.3077,0;6.2822,-6.7644,0;-.4327,-.2506,0;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;5.9762,-3.915,0;4.9917,-3.7396,0;6.2612,-2.2745,0;

Duplicates CHEMBL5193538_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193538_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193538_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193538_p7.sdf

Formula	C₃₅H₂₈F₆N₇O₃
MW	708.65
InChIKey	KCPHPLIDZLIBGH-OJTCUQQHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	85
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.52
logP	7.5632
PSA	103.61
MR	180.418
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.77395
PM7_Total_Energy_ev	-9650.56294
PM7_Electronic_Energy_ev	-83903.56996
PM7_Dipole_Debye	28.16331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.014
PM7_LUMO_Energy_ev	-4.529
PM7_COSMO_Area_square_ang	659.7
PM7_COSMO_Volue_cubic_ang	770.44
PM7_Electron_Affinity_ev	4.529
PM7_Ionization_Energy_ev	11.014
PM7_Energy_Gap_ev	6.485
PM7_Global_Hardness_ev	3.2425
PM7_Global_Softness_ev	0.3084040092521203
PM7_Chemical_Potential_ev	-7.7715
PM7_Electronigativity_ev	7.7715
PM7_Back_Donation_Energy_ev	-0.810625
PM7_Electrophilicity_ev	9.31321700077101
OPENEYE_Name	[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
SMILES	c1cc(cc2c1cc(n2C)C(=O)N3CC[NH+](CC3)Cc4ccc(cc4)C(F)(F)F)Oc5cnc(cn5)c6nc(no6)c7ccc(cc7)C(F)(F)F
Canonical_SMILES	O=C(c1cc2c(n1C)cc(cc2)Oc1ncc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F)N1CC[NH+](CC1)Cc1ccc(cc1)C(F)(F)F
InChI	1/C35H27F6N7O3/c1-46-28-17-26(50-30-19-42-27(18-43-30)32-44-31(45-51-32)22-4-9-25(10-5-22)35(39,40)41)11-6-23(28)16-29(46)33(49)48-14-12-47(13-15-48)20-21-2-7-24(8-3-21)34(36,37)38/h2-11,16-19H,12-15,20H2,1H3/p+1/fC35H28F6N7O3/h47H/q+1
InChI_3D	1S/C35H27F6N7O3/c1-46-28-17-26(50-30-19-42-27(18-43-30)32-44-31(45-51-32)22-4-9-25(10-5-22)35(39,40)41)11-6-23(28)16-29(46)33(49)48-14-12-47(13-15-48)20-21-2-7-24(8-3-21)34(36,37)38/h2-11,16-19H,12-15,20H2,1H3/p+1
AuxInfo	1/1/N:32,6,7,2,3,1,8,9,4,5,10,30,31,28,29,11,12,13,14,33,17,16,15,19,18,21,22,20,23,24,25,26,27,35,34,49,50,51,46,47,48,36,37,38,39,40,42,41,43,45,44/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(36,37,38)(39,40,41)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;d1;;;;;s1s11;s2d3;s6d7;s4d5;s8d9;s12d15;s10d12;d13;d11;s14;s16;s22;s23;;;s28;s29;;s17;s18;s19;d14s22;s13d24;s25d26;d25;s20s23s32;s27s28s29;s30s31s33;d27;s26s39;s21s24;s34;s34;s34;s35;s35;s35;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;s42;/rC:.868,-.4978,0;-6.8204,-2.7157,0;-5.2352,-3.4209,0;-7.229,-3.6341,0;-5.6438,-4.3393,0;4.3671,-5.1493,0;6.0752,-5.4538,0;4.1907,-6.1389,0;5.8988,-6.4434,0;;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;5.3085,-4.8118,0;-6.6427,-4.4506,0;4.9557,-6.791,0;1.736,1.0058,0;0,1.0058,0;-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;5.484,-3.8273,0;-7.0492,-5.3643,0;4.7802,-7.7755,0;-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;3.7957,-7.6,0;5.7647,-7.951,0;4.6047,-8.76,0;.8677,-.9978,0;-7.1138,-2.3108,0;-4.738,-3.3678,0;-7.7264,-3.6851,0;-5.3486,-4.7429,0;3.9852,-4.8267,0;6.5451,-5.283,0;3.7201,-6.3077,0;6.2822,-6.7644,0;-.4327,-.2506,0;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;5.9762,-3.915,0;4.9917,-3.7396,0;6.2612,-2.2745,0;
Duplicates	CHEMBL5193538_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193538_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193538_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193538_p7.sdf