CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189135_p7 (2531181)

Formula C₃₅H₃₀BrF₃N₇O₄

MW 749.57

InChIKey CDFHQLBLKJPTDO-ZUROGHMONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 86

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.1

logP 7.2292

PSA 112.84

MR 189.604

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.7284

PM7_Total_Energy_ev -8797.37243

PM7_Electronic_Energy_ev -79444.07281

PM7_Dipole_Debye 27.6939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.598

PM7_LUMO_Energy_ev -4.081

PM7_COSMO_Area_square_ang 678.02

PM7_COSMO_Volue_cubic_ang 785.84

PM7_Electron_Affinity_ev 4.081

PM7_Ionization_Energy_ev 10.598

PM7_Energy_Gap_ev 6.517

PM7_Global_Hardness_ev 3.2585

PM7_Global_Softness_ev 0.3068896731624981

PM7_Chemical_Potential_ev -7.3395

PM7_Electronigativity_ev 7.3395

PM7_Back_Donation_Energy_ev -0.814625

PM7_Electrophilicity_ev 8.265806390977444

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

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

Canonical_SMILES Brc1ccc(cc1)c1noc(n1)c1cnc(cn1)Oc1ccc2c(c1)n(C)c(c2)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F

InChI 1/C35H29BrF3N7O4/c1-44-29-17-27(49-31-19-40-28(18-41-31)33-42-32(43-50-33)23-4-7-25(36)8-5-23)11-6-24(29)16-30(44)34(47)46-14-12-45(13-15-46)20-22-2-9-26(10-3-22)48-21-35(37,38)39/h2-11,16-19H,12-15,20-21H2,1H3/p+1/fC35H30BrF3N7O4/h45H/q+1

InChI_3D 1S/C35H29BrF3N7O4/c1-44-29-17-27(49-31-19-40-28(18-41-31)33-42-32(43-50-33)23-4-7-25(36)8-5-23)11-6-24(29)16-30(44)34(47)46-14-12-45(13-15-46)20-22-2-9-26(10-3-22)48-21-35(37,38)39/h2-11,16-19H,12-15,20-21H2,1H3/p+1

AuxInfo 1/1/N:32,4,5,2,3,1,9,10,7,8,6,30,31,28,29,11,12,13,14,33,34,17,16,15,21,19,20,22,18,23,24,25,26,27,35,50,47,48,49,36,37,38,39,40,42,41,43,46,45,44/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(37,38,39)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOFFFBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d4;s5;d2;s3;;;;;s1s11;s2d3;s4d5;s12d15;s7d8;s6d12;s9d10;d13;d11;s14;s16;s22;s23;;;s28;s29;;s17;;s34;d14s22;s13d24;s25d26;d25;s18s23s32;s27s28s29;s30s31s33;d27;s26s39;s20s24;s19s34;s35;s35;s35;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;s34;s34;s42;/rC:.868,-.4978,0;-6.8204,-2.7157,0;-5.2352,-3.4209,0;4.3671,-5.1493,0;6.0752,-5.4538,0;;4.1907,-6.1389,0;5.8988,-6.4434,0;-7.229,-3.6341,0;-5.6438,-4.3393,0;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;1.736,1.0058,0;4.9557,-6.791,0;0,1.0058,0;-6.6427,-4.4506,0;-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;3.8398,-8.1157,0;2.8995,-8.456,0;-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;4.7802,-7.7755,0;2.5593,-7.5157,0;3.2398,-9.3963,0;1.9592,-8.7963,0;-7.0492,-5.3643,0;.8677,-.9978,0;-7.1138,-2.3108,0;-4.738,-3.3678,0;3.9852,-4.8267,0;6.5451,-5.283,0;-.4327,-.2506,0;3.7201,-6.3077,0;6.2822,-6.7644,0;-7.7264,-3.6851,0;-5.3486,-4.7429,0;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;4.01,-8.5859,0;3.6697,-7.6456,0;6.2612,-2.2745,0;

Duplicates CHEMBL5189135_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189135_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189135_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189135_p7.sdf

Formula	C₃₅H₃₀BrF₃N₇O₄
MW	749.57
InChIKey	CDFHQLBLKJPTDO-ZUROGHMONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	86
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.1
logP	7.2292
PSA	112.84
MR	189.604
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.7284
PM7_Total_Energy_ev	-8797.37243
PM7_Electronic_Energy_ev	-79444.07281
PM7_Dipole_Debye	27.6939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.598
PM7_LUMO_Energy_ev	-4.081
PM7_COSMO_Area_square_ang	678.02
PM7_COSMO_Volue_cubic_ang	785.84
PM7_Electron_Affinity_ev	4.081
PM7_Ionization_Energy_ev	10.598
PM7_Energy_Gap_ev	6.517
PM7_Global_Hardness_ev	3.2585
PM7_Global_Softness_ev	0.3068896731624981
PM7_Chemical_Potential_ev	-7.3395
PM7_Electronigativity_ev	7.3395
PM7_Back_Donation_Energy_ev	-0.814625
PM7_Electrophilicity_ev	8.265806390977444
OPENEYE_Name	[6-[5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methyl-indol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-4-ium-1-yl]methanone
SMILES	c1cc(cc2c1cc(n2C)C(=O)N3CC[NH+](CC3)Cc4ccc(cc4)OCC(F)(F)F)Oc5cnc(cn5)c6nc(no6)c7ccc(cc7)Br
Canonical_SMILES	Brc1ccc(cc1)c1noc(n1)c1cnc(cn1)Oc1ccc2c(c1)n(C)c(c2)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)OCC(F)(F)F
InChI	1/C35H29BrF3N7O4/c1-44-29-17-27(49-31-19-40-28(18-41-31)33-42-32(43-50-33)23-4-7-25(36)8-5-23)11-6-24(29)16-30(44)34(47)46-14-12-45(13-15-46)20-22-2-9-26(10-3-22)48-21-35(37,38)39/h2-11,16-19H,12-15,20-21H2,1H3/p+1/fC35H30BrF3N7O4/h45H/q+1
InChI_3D	1S/C35H29BrF3N7O4/c1-44-29-17-27(49-31-19-40-28(18-41-31)33-42-32(43-50-33)23-4-7-25(36)8-5-23)11-6-24(29)16-30(44)34(47)46-14-12-45(13-15-46)20-22-2-9-26(10-3-22)48-21-35(37,38)39/h2-11,16-19H,12-15,20-21H2,1H3/p+1
AuxInfo	1/1/N:32,4,5,2,3,1,9,10,7,8,6,30,31,28,29,11,12,13,14,33,34,17,16,15,21,19,20,22,18,23,24,25,26,27,35,50,47,48,49,36,37,38,39,40,42,41,43,46,45,44/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(37,38,39)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOFFFBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d4;s5;d2;s3;;;;;s1s11;s2d3;s4d5;s12d15;s7d8;s6d12;s9d10;d13;d11;s14;s16;s22;s23;;;s28;s29;;s17;;s34;d14s22;s13d24;s25d26;d25;s18s23s32;s27s28s29;s30s31s33;d27;s26s39;s20s24;s19s34;s35;s35;s35;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;s34;s34;s42;/rC:.868,-.4978,0;-6.8204,-2.7157,0;-5.2352,-3.4209,0;4.3671,-5.1493,0;6.0752,-5.4538,0;;4.1907,-6.1389,0;5.8988,-6.4434,0;-7.229,-3.6341,0;-5.6438,-4.3393,0;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;1.736,1.0058,0;4.9557,-6.791,0;0,1.0058,0;-6.6427,-4.4506,0;-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;3.8398,-8.1157,0;2.8995,-8.456,0;-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;4.7802,-7.7755,0;2.5593,-7.5157,0;3.2398,-9.3963,0;1.9592,-8.7963,0;-7.0492,-5.3643,0;.8677,-.9978,0;-7.1138,-2.3108,0;-4.738,-3.3678,0;3.9852,-4.8267,0;6.5451,-5.283,0;-.4327,-.2506,0;3.7201,-6.3077,0;6.2822,-6.7644,0;-7.7264,-3.6851,0;-5.3486,-4.7429,0;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;4.01,-8.5859,0;3.6697,-7.6456,0;6.2612,-2.2745,0;
Duplicates	CHEMBL5189135_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189135_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189135_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189135_p7.sdf