CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199129_p7 (2542068)

Formula C₃₅H₃₁F₃N₇O₃

MW 654.67

InChIKey OZFGXXZKOOXSDT-WEIHSRAPNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 48

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 5.92

logP 6.8528

PSA 103.61

MR 180.382

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.47509

PM7_Total_Energy_ev -8293.94124

PM7_Electronic_Energy_ev -75557.21273

PM7_Dipole_Debye 36.56883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.893

PM7_LUMO_Energy_ev -3.971

PM7_COSMO_Area_square_ang 639.08

PM7_COSMO_Volue_cubic_ang 741.7

PM7_Electron_Affinity_ev 3.971

PM7_Ionization_Energy_ev 10.893

PM7_Energy_Gap_ev 6.922

PM7_Global_Hardness_ev 3.461

PM7_Global_Softness_ev 0.2889338341519792

PM7_Chemical_Potential_ev -7.432

PM7_Electronigativity_ev 7.432

PM7_Back_Donation_Energy_ev -0.86525

PM7_Electrophilicity_ev 7.979575845131465

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

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

Canonical_SMILES Cc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1cc2c(n1C)cc(cc2)Oc1cnc(cn1)c1onc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C35H30F3N7O3/c1-22-3-5-23(6-4-22)21-44-13-15-45(16-14-44)34(46)30-17-25-9-12-27(18-29(25)43(30)2)47-31-20-39-28(19-40-31)33-41-32(42-48-33)24-7-10-26(11-8-24)35(36,37)38/h3-12,17-20H,13-16,21H2,1-2H3/p+1/fC35H31F3N7O3/h44H/q+1

InChI_3D 1S/C35H30F3N7O3/c1-22-3-5-23(6-4-22)21-44-13-15-45(16-14-44)34(46)30-17-25-9-12-27(18-29(25)43(30)2)47-31-20-39-28(19-40-31)33-41-32(42-48-33)24-7-10-26(11-8-24)35(36,37)38/h3-12,17-20H,13-16,21H2,1-2H3/p+1

AuxInfo 1/1/N:32,33,6,7,8,9,2,3,1,4,5,10,30,31,28,29,11,12,13,14,34,17,18,16,15,19,21,22,20,23,24,25,26,27,35,46,47,48,36,37,38,39,40,42,41,43,45,44/E:(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(36,37,38)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;d1;;;;;s1s11;s2d3;s6d7;s8d9;s4d5;s12d15;s10d12;d13;d11;s14;s16;s22;s23;;;s28;s29;s17;;s18;s19;d14s22;s13d24;s25d26;d25;s20s23s33;s27s28s29;s30s31s34;d27;s26s39;s21s24;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;s33;s34;s34;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;5.897,-6.4534,0;4.1889,-6.149,0;6.0734,-5.4638,0;4.3653,-5.1594,0;;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;4.9557,-6.791,0;5.3085,-4.8118,0;-6.6427,-4.4506,0;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;4.7802,-7.7755,0;3.0028,2.268,0;5.484,-3.8273,0;-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;.8677,-.9978,0;-7.1138,-2.3108,0;-4.738,-3.3678,0;-7.7264,-3.6851,0;-5.3486,-4.7429,0;6.279,-6.7761,0;3.719,-6.3198,0;6.5441,-5.2951,0;3.982,-4.8384,0;-.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;4.2879,-7.6877,0;5.2724,-7.8632,0;4.6924,-8.2677,0;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 CHEMBL5199129_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199129_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199129_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199129_p7.sdf

Formula	C₃₅H₃₁F₃N₇O₃
MW	654.67
InChIKey	OZFGXXZKOOXSDT-WEIHSRAPNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	48
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	5.92
logP	6.8528
PSA	103.61
MR	180.382
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.47509
PM7_Total_Energy_ev	-8293.94124
PM7_Electronic_Energy_ev	-75557.21273
PM7_Dipole_Debye	36.56883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.893
PM7_LUMO_Energy_ev	-3.971
PM7_COSMO_Area_square_ang	639.08
PM7_COSMO_Volue_cubic_ang	741.7
PM7_Electron_Affinity_ev	3.971
PM7_Ionization_Energy_ev	10.893
PM7_Energy_Gap_ev	6.922
PM7_Global_Hardness_ev	3.461
PM7_Global_Softness_ev	0.2889338341519792
PM7_Chemical_Potential_ev	-7.432
PM7_Electronigativity_ev	7.432
PM7_Back_Donation_Energy_ev	-0.86525
PM7_Electrophilicity_ev	7.979575845131465
OPENEYE_Name	[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-indol-2-yl]-[4-(p-tolylmethyl)piperazin-4-ium-1-yl]methanone
SMILES	c1cc(cc2c1cc(n2C)C(=O)N3CC[NH+](CC3)Cc4ccc(cc4)C)Oc5cnc(cn5)c6nc(no6)c7ccc(cc7)C(F)(F)F
Canonical_SMILES	Cc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1cc2c(n1C)cc(cc2)Oc1cnc(cn1)c1onc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C35H30F3N7O3/c1-22-3-5-23(6-4-22)21-44-13-15-45(16-14-44)34(46)30-17-25-9-12-27(18-29(25)43(30)2)47-31-20-39-28(19-40-31)33-41-32(42-48-33)24-7-10-26(11-8-24)35(36,37)38/h3-12,17-20H,13-16,21H2,1-2H3/p+1/fC35H31F3N7O3/h44H/q+1
InChI_3D	1S/C35H30F3N7O3/c1-22-3-5-23(6-4-22)21-44-13-15-45(16-14-44)34(46)30-17-25-9-12-27(18-29(25)43(30)2)47-31-20-39-28(19-40-31)33-41-32(42-48-33)24-7-10-26(11-8-24)35(36,37)38/h3-12,17-20H,13-16,21H2,1-2H3/p+1
AuxInfo	1/1/N:32,33,6,7,8,9,2,3,1,4,5,10,30,31,28,29,11,12,13,14,34,17,18,16,15,19,21,22,20,23,24,25,26,27,35,46,47,48,36,37,38,39,40,42,41,43,45,44/E:(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(36,37,38)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;d1;;;;;s1s11;s2d3;s6d7;s8d9;s4d5;s12d15;s10d12;d13;d11;s14;s16;s22;s23;;;s28;s29;s17;;s18;s19;d14s22;s13d24;s25d26;d25;s20s23s33;s27s28s29;s30s31s34;d27;s26s39;s21s24;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;s33;s34;s34;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;5.897,-6.4534,0;4.1889,-6.149,0;6.0734,-5.4638,0;4.3653,-5.1594,0;;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;4.9557,-6.791,0;5.3085,-4.8118,0;-6.6427,-4.4506,0;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;4.7802,-7.7755,0;3.0028,2.268,0;5.484,-3.8273,0;-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;.8677,-.9978,0;-7.1138,-2.3108,0;-4.738,-3.3678,0;-7.7264,-3.6851,0;-5.3486,-4.7429,0;6.279,-6.7761,0;3.719,-6.3198,0;6.5441,-5.2951,0;3.982,-4.8384,0;-.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;4.2879,-7.6877,0;5.2724,-7.8632,0;4.6924,-8.2677,0;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	CHEMBL5199129_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199129_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199129_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199129_p7.sdf