CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185180_p0 (2526939)

Formula C₃₈H₃₁F₆N₇O₄

MW 763.71

InChIKey PXKZSJWEOXPCGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 55

Number_Rings 7

Number_Bonds 92

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.93

logP 7.9203

PSA 111.64

MR 195.084

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.04851

PM7_Total_Energy_ev -10360.46735

PM7_Electronic_Energy_ev -94512.11574

PM7_Dipole_Debye 1.90239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -1.826

PM7_COSMO_Area_square_ang 709.33

PM7_COSMO_Volue_cubic_ang 838.03

PM7_Electron_Affinity_ev 1.826

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 7.056

PM7_Global_Hardness_ev 3.528

PM7_Global_Softness_ev 0.2834467120181406

PM7_Chemical_Potential_ev -5.354

PM7_Electronigativity_ev 5.354

PM7_Back_Donation_Energy_ev -0.882

PM7_Electrophilicity_ev 4.062544784580499

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

SMILES c1cc(cc2c1cc(n2CC=C)C(=O)N3CCN(CC3)Cc4ccc(cc4)OCC(F)(F)F)Oc5cnc(cn5)c6nc(no6)c7ccc(cc7)C(F)(F)F

Canonical_SMILES C=CCn1c(cc2c1cc(cc2)Oc1ncc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F)C(=O)N1CCN(CC1)Cc1ccc(cc1)OCC(F)(F)F

InChI 1/C38H31F6N7O4/c1-2-13-51-31-19-29(54-33-21-45-30(20-46-33)35-47-34(48-55-35)25-5-8-27(9-6-25)38(42,43)44)12-7-26(31)18-32(51)36(52)50-16-14-49(15-17-50)22-24-3-10-28(11-4-24)53-23-37(39,40)41/h2-12,18-21H,1,13-17,22-23H2

InChI_3D 1S/C38H31F6N7O4/c1-2-13-51-31-19-29(54-33-21-45-30(20-46-33)35-47-34(48-55-35)25-5-8-27(9-6-25)38(42,43)44)12-7-26(31)18-32(51)36(52)50-16-14-49(15-17-50)22-24-3-10-28(11-4-24)53-23-37(39,40)41/h2-12,18-21H,1,13-17,22-23H2

AuxInfo 1/0/N:27,28,6,7,2,3,1,4,5,9,10,8,35,32,33,30,31,11,12,13,14,34,36,17,16,15,18,20,21,22,19,23,24,25,26,29,38,37,53,54,55,50,51,52,39,40,41,42,45,44,43,46,49,48,47/E:(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)(39,40,41)(42,43,44)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d1;d6;s7;;;;;s1s11;s2d3;s6d7;s4d5;s12d15;s9d10;s8d12;d13;d11;s14;s16;s22;;d27;s23;;;s30;s31;s17;s28;;s18;s36;d14s22;s13d24;s25d26;d25;s19s23s35;s29s30s31;s32s33s34;d29;s26s42;s21s24;s20s36;s37;s37;s37;s38;s38;s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s27;s28;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/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;7.7965,-5.5775,0;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;2.6427,3.9622,0;3.3118,3.219,0;4.2858,.5024,0;4.2835,-1.2283,0;5.7858,-.3608,0;4.7861,-2.0987,0;6.2884,-1.2312,0;6.2911,-2.9705,0;3.0028,2.268,0;7.7966,-7.3095,0;-7.0492,-5.3643,0;7.2966,-8.1756,0;-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;8.2965,-6.4434,0;-7.9629,-4.9578,0;-6.1355,-5.7707,0;-7.4557,-6.2779,0;6.4306,-7.6756,0;8.1627,-8.6755,0;6.7967,-9.0416,0;.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;2.7972,4.4377,0;2.1536,3.8582,0;3.8009,3.323,0;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;6.7241,-2.7204,0;5.8581,-3.2205,0;2.5273,2.4225,0;3.4783,2.1135,0;8.2296,-7.5595,0;7.3635,-7.0595,0;

Duplicates CHEMBL5185180_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185180_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185180_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185180_p0.sdf

Formula	C₃₈H₃₁F₆N₇O₄
MW	763.71
InChIKey	PXKZSJWEOXPCGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	55
Number_Rings	7
Number_Bonds	92
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.93
logP	7.9203
PSA	111.64
MR	195.084
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.04851
PM7_Total_Energy_ev	-10360.46735
PM7_Electronic_Energy_ev	-94512.11574
PM7_Dipole_Debye	1.90239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-1.826
PM7_COSMO_Area_square_ang	709.33
PM7_COSMO_Volue_cubic_ang	838.03
PM7_Electron_Affinity_ev	1.826
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	7.056
PM7_Global_Hardness_ev	3.528
PM7_Global_Softness_ev	0.2834467120181406
PM7_Chemical_Potential_ev	-5.354
PM7_Electronigativity_ev	5.354
PM7_Back_Donation_Energy_ev	-0.882
PM7_Electrophilicity_ev	4.062544784580499
OPENEYE_Name	[1-allyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-indol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILES	c1cc(cc2c1cc(n2CC=C)C(=O)N3CCN(CC3)Cc4ccc(cc4)OCC(F)(F)F)Oc5cnc(cn5)c6nc(no6)c7ccc(cc7)C(F)(F)F
Canonical_SMILES	C=CCn1c(cc2c1cc(cc2)Oc1ncc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F)C(=O)N1CCN(CC1)Cc1ccc(cc1)OCC(F)(F)F
InChI	1/C38H31F6N7O4/c1-2-13-51-31-19-29(54-33-21-45-30(20-46-33)35-47-34(48-55-35)25-5-8-27(9-6-25)38(42,43)44)12-7-26(31)18-32(51)36(52)50-16-14-49(15-17-50)22-24-3-10-28(11-4-24)53-23-37(39,40)41/h2-12,18-21H,1,13-17,22-23H2
InChI_3D	1S/C38H31F6N7O4/c1-2-13-51-31-19-29(54-33-21-45-30(20-46-33)35-47-34(48-55-35)25-5-8-27(9-6-25)38(42,43)44)12-7-26(31)18-32(51)36(52)50-16-14-49(15-17-50)22-24-3-10-28(11-4-24)53-23-37(39,40)41/h2-12,18-21H,1,13-17,22-23H2
AuxInfo	1/0/N:27,28,6,7,2,3,1,4,5,9,10,8,35,32,33,30,31,11,12,13,14,34,36,17,16,15,18,20,21,22,19,23,24,25,26,29,38,37,53,54,55,50,51,52,39,40,41,42,45,44,43,46,49,48,47/E:(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)(39,40,41)(42,43,44)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d1;d6;s7;;;;;s1s11;s2d3;s6d7;s4d5;s12d15;s9d10;s8d12;d13;d11;s14;s16;s22;;d27;s23;;;s30;s31;s17;s28;;s18;s36;d14s22;s13d24;s25d26;d25;s19s23s35;s29s30s31;s32s33s34;d29;s26s42;s21s24;s20s36;s37;s37;s37;s38;s38;s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s27;s28;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/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;7.7965,-5.5775,0;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;2.6427,3.9622,0;3.3118,3.219,0;4.2858,.5024,0;4.2835,-1.2283,0;5.7858,-.3608,0;4.7861,-2.0987,0;6.2884,-1.2312,0;6.2911,-2.9705,0;3.0028,2.268,0;7.7966,-7.3095,0;-7.0492,-5.3643,0;7.2966,-8.1756,0;-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;8.2965,-6.4434,0;-7.9629,-4.9578,0;-6.1355,-5.7707,0;-7.4557,-6.2779,0;6.4306,-7.6756,0;8.1627,-8.6755,0;6.7967,-9.0416,0;.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;2.7972,4.4377,0;2.1536,3.8582,0;3.8009,3.323,0;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;6.7241,-2.7204,0;5.8581,-3.2205,0;2.5273,2.4225,0;3.4783,2.1135,0;8.2296,-7.5595,0;7.3635,-7.0595,0;
Duplicates	CHEMBL5185180_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185180_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185180_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185180_p0.sdf