CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194034_p7 (2536598)

Formula C₃₂H₃₂F₅N₈O₃

MW 671.66

InChIKey HEAOYZUDBIUSJN-QETVDLPUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.78

logP 4.1662

PSA 107.67

MR 171.71

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.97196

PM7_Total_Energy_ev -9056.69996

PM7_Electronic_Energy_ev -83285.47589

PM7_Dipole_Debye 23.49411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.666

PM7_LUMO_Energy_ev -3.809

PM7_COSMO_Area_square_ang 607.8

PM7_COSMO_Volue_cubic_ang 737.72

PM7_Electron_Affinity_ev 3.809

PM7_Ionization_Energy_ev 10.666

PM7_Energy_Gap_ev 6.857

PM7_Global_Hardness_ev 3.4285

PM7_Global_Softness_ev 0.29167274318214964

PM7_Chemical_Potential_ev -7.2375

PM7_Electronigativity_ev 7.2375

PM7_Back_Donation_Energy_ev -0.857125

PM7_Electrophilicity_ev 7.639114226338049

OPENEYE_Name 4-[4-[4-[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]piperazin-4-ium-1-yl]phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-one

SMILES c1cc(ccc1Cn2c(=O)n(cn2)c3ccc(cc3)N4CC[NH+](CC4)C(C)C(c5ccc(cc5F)F)(Cn6cncn6)O)OC(F)(F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H]([NH+]1CCN(CC1)c1ccc(cc1)n1cnn(c1=O)Cc1ccc(cc1)OC(F)(F)F)C)(Cn1ncnc1)O

InChI 1/C32H31F5N8O3/c1-22(31(47,18-43-20-38-19-39-43)28-11-4-24(33)16-29(28)34)41-12-14-42(15-13-41)25-5-7-26(8-6-25)44-21-40-45(30(44)46)17-23-2-9-27(10-3-23)48-32(35,36)37/h2-11,16,19-22,47H,12-15,17-18H2,1H3/p+1/fC32H32F5N8O3/h41H/q+1

InChI_3D 1S/C32H31F5N8O3/c1-22(31(47,18-43-20-38-19-39-43)28-11-4-24(33)16-29(28)34)41-12-14-42(15-13-41)25-5-7-26(8-6-25)44-21-40-45(30(44)46)17-23-2-9-27(10-3-23)48-32(35,36)37/h2-11,16,19-22,47H,12-15,17-18H2,1H3/p+1/t22-,31-/m1/s1

AuxInfo 1/1/N:27,1,2,10,6,7,4,5,8,9,3,25,26,23,24,11,28,29,12,13,21,30,14,19,17,16,18,15,20,22,31,32,44,45,46,47,48,33,34,35,40,38,36,37,39,41,42,43/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)(35,36,37)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d1;s2;d3;;;;s1d2;s3;s4d5;s6d7;s8d9;s10d11;s11d15;;;;;s23;s24;;s14;;s27;s15s29s30;;s12d13;d12;d21;s13s29s34;s16s21s22;s17s23s24;s22s28s35;s25s26s30;d22;s31;s18s32;s19;s20;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s42;s40;/rC:3.5451,-7.5541,0;2.1443,-8.5779,0;-1.6118,4.6543,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;4.1382,-8.3657,0;2.7375,-9.3895,0;-2.2561,5.4191,0;-.9323,6.5408,0;2.8937,6.1593,0;3.006,4.5455,0;2.5511,-7.6644,0;-.6227,4.8337,0;.8674,-3.508,0;.8674,-1.4976,0;3.7374,-9.2875,0;-1.9214,6.3615,0;-.278,5.7779,0;.0579,-5.0977,0;1.6756,-5.0968,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.0249,2.2067,0;1.9611,-6.857,0;1.2696,4.1395,0;-.2601,2.851,0;.5047,3.4953,0;5.7643,-10.593,0;3.5377,5.3923,0;1.9643,5.7859,0;.3664,-6.0506,0;2.0344,4.7838,0;.8674,-4.508,0;.8674,-.4976,0;1.371,-6.0497,0;.8674,1.5126,0;2.6261,-4.7862,0;1.149,2.7305,0;4.7701,-10.7003,0;-2.569,7.1234,0;.706,5.9563,0;5.657,-9.5987,0;5.8717,-11.5872,0;6.7585,-10.4856,0;3.7465,-7.0965,0;1.6471,-8.6309,0;-1.7812,4.1839,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;4.6352,-8.3105,0;2.5341,-9.8462,0;-2.7481,5.3299,0;-.765,7.012,0;3.015,6.6443,0;3.1936,4.0821,0;-.4176,-4.9433,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.7027,1.8243,0;-1.347,2.5891,0;-1.4073,1.8846,0;1.5574,-7.1521,0;2.3647,-6.562,0;.9474,4.5219,0;1.5917,3.7571,0;-.5822,3.2334,0;1.6412,2.8182,0;1.1895,1.895,0;

Duplicates CHEMBL5194034_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194034_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194034_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194034_p7.sdf

Formula	C₃₂H₃₂F₅N₈O₃
MW	671.66
InChIKey	HEAOYZUDBIUSJN-QETVDLPUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.78
logP	4.1662
PSA	107.67
MR	171.71
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.97196
PM7_Total_Energy_ev	-9056.69996
PM7_Electronic_Energy_ev	-83285.47589
PM7_Dipole_Debye	23.49411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.666
PM7_LUMO_Energy_ev	-3.809
PM7_COSMO_Area_square_ang	607.8
PM7_COSMO_Volue_cubic_ang	737.72
PM7_Electron_Affinity_ev	3.809
PM7_Ionization_Energy_ev	10.666
PM7_Energy_Gap_ev	6.857
PM7_Global_Hardness_ev	3.4285
PM7_Global_Softness_ev	0.29167274318214964
PM7_Chemical_Potential_ev	-7.2375
PM7_Electronigativity_ev	7.2375
PM7_Back_Donation_Energy_ev	-0.857125
PM7_Electrophilicity_ev	7.639114226338049
OPENEYE_Name	4-[4-[4-[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]piperazin-4-ium-1-yl]phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-one
SMILES	c1cc(ccc1Cn2c(=O)n(cn2)c3ccc(cc3)N4CC[NH+](CC4)C(C)C(c5ccc(cc5F)F)(Cn6cncn6)O)OC(F)(F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H]([NH+]1CCN(CC1)c1ccc(cc1)n1cnn(c1=O)Cc1ccc(cc1)OC(F)(F)F)C)(Cn1ncnc1)O
InChI	1/C32H31F5N8O3/c1-22(31(47,18-43-20-38-19-39-43)28-11-4-24(33)16-29(28)34)41-12-14-42(15-13-41)25-5-7-26(8-6-25)44-21-40-45(30(44)46)17-23-2-9-27(10-3-23)48-32(35,36)37/h2-11,16,19-22,47H,12-15,17-18H2,1H3/p+1/fC32H32F5N8O3/h41H/q+1
InChI_3D	1S/C32H31F5N8O3/c1-22(31(47,18-43-20-38-19-39-43)28-11-4-24(33)16-29(28)34)41-12-14-42(15-13-41)25-5-7-26(8-6-25)44-21-40-45(30(44)46)17-23-2-9-27(10-3-23)48-32(35,36)37/h2-11,16,19-22,47H,12-15,17-18H2,1H3/p+1/t22-,31-/m1/s1
AuxInfo	1/1/N:27,1,2,10,6,7,4,5,8,9,3,25,26,23,24,11,28,29,12,13,21,30,14,19,17,16,18,15,20,22,31,32,44,45,46,47,48,33,34,35,40,38,36,37,39,41,42,43/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)(35,36,37)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d1;s2;d3;;;;s1d2;s3;s4d5;s6d7;s8d9;s10d11;s11d15;;;;;s23;s24;;s14;;s27;s15s29s30;;s12d13;d12;d21;s13s29s34;s16s21s22;s17s23s24;s22s28s35;s25s26s30;d22;s31;s18s32;s19;s20;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s42;s40;/rC:3.5451,-7.5541,0;2.1443,-8.5779,0;-1.6118,4.6543,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;4.1382,-8.3657,0;2.7375,-9.3895,0;-2.2561,5.4191,0;-.9323,6.5408,0;2.8937,6.1593,0;3.006,4.5455,0;2.5511,-7.6644,0;-.6227,4.8337,0;.8674,-3.508,0;.8674,-1.4976,0;3.7374,-9.2875,0;-1.9214,6.3615,0;-.278,5.7779,0;.0579,-5.0977,0;1.6756,-5.0968,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.0249,2.2067,0;1.9611,-6.857,0;1.2696,4.1395,0;-.2601,2.851,0;.5047,3.4953,0;5.7643,-10.593,0;3.5377,5.3923,0;1.9643,5.7859,0;.3664,-6.0506,0;2.0344,4.7838,0;.8674,-4.508,0;.8674,-.4976,0;1.371,-6.0497,0;.8674,1.5126,0;2.6261,-4.7862,0;1.149,2.7305,0;4.7701,-10.7003,0;-2.569,7.1234,0;.706,5.9563,0;5.657,-9.5987,0;5.8717,-11.5872,0;6.7585,-10.4856,0;3.7465,-7.0965,0;1.6471,-8.6309,0;-1.7812,4.1839,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;4.6352,-8.3105,0;2.5341,-9.8462,0;-2.7481,5.3299,0;-.765,7.012,0;3.015,6.6443,0;3.1936,4.0821,0;-.4176,-4.9433,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.7027,1.8243,0;-1.347,2.5891,0;-1.4073,1.8846,0;1.5574,-7.1521,0;2.3647,-6.562,0;.9474,4.5219,0;1.5917,3.7571,0;-.5822,3.2334,0;1.6412,2.8182,0;1.1895,1.895,0;
Duplicates	CHEMBL5194034_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194034_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194034_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194034_p7.sdf