CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199991_p7 (2542988)

Formula C₃₃H₂₉F₁₁N₉O₂

MW 792.65

InChIKey OGBMXAFPVXBGLT-JJLBTBLUNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 55

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.49

logP 5.719

PSA 111.33

MR 177.829

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.23572

PM7_Total_Energy_ev -11824.84952

PM7_Electronic_Energy_ev -116000.38256

PM7_Dipole_Debye 29.57004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.352

PM7_LUMO_Energy_ev -3.706

PM7_COSMO_Area_square_ang 627.35

PM7_COSMO_Volue_cubic_ang 814.45

PM7_Electron_Affinity_ev 3.706

PM7_Ionization_Energy_ev 11.352

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -7.529

PM7_Electronigativity_ev 7.529

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 7.413790347894324

OPENEYE_Name 4-[6-[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]-3-pyridyl]-2-[[2,3,5-tris(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

SMILES c1cc(cc(c1C(Cn2cncn2)(C(C)[NH+]3CCN(CC3)c4ccc(cn4)n5cnn(c5=O)Cc6cc(cc(c6C(F)(F)F)C(F)(F)F)C(F)(F)F)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H]([NH+]1CCN(CC1)c1ccc(cn1)n1cnn(c1=O)Cc1cc(cc(c1C(F)(F)F)C(F)(F)F)C(F)(F)F)C)(Cn1cncn1)O

InChI 1/C33H28F11N9O2/c1-19(30(55,15-51-17-45-16-47-51)24-4-2-22(34)12-26(24)35)49-6-8-50(9-7-49)27-5-3-23(13-46-27)52-18-48-53(29(52)54)14-20-10-21(31(36,37)38)11-25(32(39,40)41)28(20)33(42,43)44/h2-5,10-13,16-19,55H,6-9,14-15H2,1H3/p+1/fC33H29F11N9O2/h49H/q+1

InChI_3D 1S/C33H28F11N9O2/c1-19(30(55,15-51-17-45-16-47-51)24-4-2-22(34)12-26(24)35)49-6-8-50(9-7-49)27-5-3-23(13-46-27)52-18-48-53(29(52)54)14-20-10-21(31(36,37)38)11-25(32(39,40)41)28(20)33(42,43)44/h2-5,10-13,16-19,55H,6-9,14-15H2,1H3/p+1/t19-,30-/m1/s1

AuxInfo 1/1/N:26,3,2,1,4,24,25,22,23,5,6,7,8,27,28,9,10,20,29,13,12,17,16,11,14,18,19,15,21,30,31,32,33,45,46,47,48,49,50,51,52,53,54,55,35,34,36,37,42,40,38,39,41,43,44/E:(6,7)(8,9)(36,37,38)(39,40,41)(42,43,44)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOFFFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;s1;d5s6;s5;d6;d13s14;s2d8;s3d7;s7d11;s4;;;;;s22;s23;;s13;;s26;s11s28s29;s12;s14;s15;s8d19;s9d10;d9;d20;s10s28s36;s16s20s21;s19s22s23;s21s27s37;s24s25s29;d21;s30;s17;s18;s31;s31;s31;s32;s32;s32;s33;s33;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s44;s42;/rC:-4.971,6.7136,0;;-5.314,7.653,0;-.8675,.4975,0;5.8976,-.9431,0;7.3028,.0745,0;-6.9456,7.0626,0;.8675,1.5027,0;-8.5178,3.5538,0;-7.1737,2.6536,0;-5.6186,5.9448,0;6.892,-.8372,0;5.308,-.129,0;6.7132,.8887,0;5.7128,.791,0;.8675,.4975,0;-6.2979,7.8314,0;-6.6092,6.1154,0;-.8675,1.5027,0;1.8373,-.9998,0;2.6474,.4004,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;-3.1397,4.9869,0;4.3136,-.2349,0;-5.9577,3.958,0;-4.0791,4.6439,0;-5.0184,4.301,0;7.4785,-1.6472,0;7.4322,2.4841,0;4.6864,2.2084,0;0,2.0104,0;-8.1728,2.6135,0;-7.7316,4.1743,0;2.8165,-1.2105,0;-6.8971,3.615,0;1.7328,-.0038,0;-1.735,2.0001,0;3.3193,-.3408,0;-3.4788,3.0001,0;2.855,1.3786,0;-4.6754,3.3616,0;-6.6368,8.7722,0;-7.2534,5.3506,0;8.2884,-1.0607,0;6.6686,-2.2337,0;8.065,-2.4571,0;6.5205,2.895,0;8.3439,2.0733,0;7.8431,3.3958,0;3.8765,1.6219,0;5.4964,2.795,0;4.0999,3.0184,0;-4.4786,6.6265,0;0,-.5,0;-4.9918,8.0354,0;-1.3001,.2469,0;5.6942,-1.3999,0;7.8002,.1253,0;-7.4375,7.1518,0;1.3012,1.7514,0;-8.9989,3.6898,0;-6.865,2.2603,0;1.4653,-1.3338,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-3.963,2.0787,0;-3.6388,1.5245,0;-3.3112,5.4566,0;-2.67,5.1584,0;-2.9682,4.5173,0;4.3666,-.7321,0;4.2607,.2623,0;-6.1292,4.4277,0;-5.7863,3.4883,0;-4.2505,5.1136,0;-4.9964,2.9783,0;-3.9708,2.9109,0;

Duplicates CHEMBL5199991_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199991_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199991_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199991_p7.sdf

Formula	C₃₃H₂₉F₁₁N₉O₂
MW	792.65
InChIKey	OGBMXAFPVXBGLT-JJLBTBLUNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	55
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.49
logP	5.719
PSA	111.33
MR	177.829
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.23572
PM7_Total_Energy_ev	-11824.84952
PM7_Electronic_Energy_ev	-116000.38256
PM7_Dipole_Debye	29.57004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.352
PM7_LUMO_Energy_ev	-3.706
PM7_COSMO_Area_square_ang	627.35
PM7_COSMO_Volue_cubic_ang	814.45
PM7_Electron_Affinity_ev	3.706
PM7_Ionization_Energy_ev	11.352
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-7.529
PM7_Electronigativity_ev	7.529
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	7.413790347894324
OPENEYE_Name	4-[6-[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]-3-pyridyl]-2-[[2,3,5-tris(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(C)[NH+]3CCN(CC3)c4ccc(cn4)n5cnn(c5=O)Cc6cc(cc(c6C(F)(F)F)C(F)(F)F)C(F)(F)F)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H]([NH+]1CCN(CC1)c1ccc(cn1)n1cnn(c1=O)Cc1cc(cc(c1C(F)(F)F)C(F)(F)F)C(F)(F)F)C)(Cn1cncn1)O
InChI	1/C33H28F11N9O2/c1-19(30(55,15-51-17-45-16-47-51)24-4-2-22(34)12-26(24)35)49-6-8-50(9-7-49)27-5-3-23(13-46-27)52-18-48-53(29(52)54)14-20-10-21(31(36,37)38)11-25(32(39,40)41)28(20)33(42,43)44/h2-5,10-13,16-19,55H,6-9,14-15H2,1H3/p+1/fC33H29F11N9O2/h49H/q+1
InChI_3D	1S/C33H28F11N9O2/c1-19(30(55,15-51-17-45-16-47-51)24-4-2-22(34)12-26(24)35)49-6-8-50(9-7-49)27-5-3-23(13-46-27)52-18-48-53(29(52)54)14-20-10-21(31(36,37)38)11-25(32(39,40)41)28(20)33(42,43)44/h2-5,10-13,16-19,55H,6-9,14-15H2,1H3/p+1/t19-,30-/m1/s1
AuxInfo	1/1/N:26,3,2,1,4,24,25,22,23,5,6,7,8,27,28,9,10,20,29,13,12,17,16,11,14,18,19,15,21,30,31,32,33,45,46,47,48,49,50,51,52,53,54,55,35,34,36,37,42,40,38,39,41,43,44/E:(6,7)(8,9)(36,37,38)(39,40,41)(42,43,44)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOFFFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;s1;d5s6;s5;d6;d13s14;s2d8;s3d7;s7d11;s4;;;;;s22;s23;;s13;;s26;s11s28s29;s12;s14;s15;s8d19;s9d10;d9;d20;s10s28s36;s16s20s21;s19s22s23;s21s27s37;s24s25s29;d21;s30;s17;s18;s31;s31;s31;s32;s32;s32;s33;s33;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s44;s42;/rC:-4.971,6.7136,0;;-5.314,7.653,0;-.8675,.4975,0;5.8976,-.9431,0;7.3028,.0745,0;-6.9456,7.0626,0;.8675,1.5027,0;-8.5178,3.5538,0;-7.1737,2.6536,0;-5.6186,5.9448,0;6.892,-.8372,0;5.308,-.129,0;6.7132,.8887,0;5.7128,.791,0;.8675,.4975,0;-6.2979,7.8314,0;-6.6092,6.1154,0;-.8675,1.5027,0;1.8373,-.9998,0;2.6474,.4004,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;-3.1397,4.9869,0;4.3136,-.2349,0;-5.9577,3.958,0;-4.0791,4.6439,0;-5.0184,4.301,0;7.4785,-1.6472,0;7.4322,2.4841,0;4.6864,2.2084,0;0,2.0104,0;-8.1728,2.6135,0;-7.7316,4.1743,0;2.8165,-1.2105,0;-6.8971,3.615,0;1.7328,-.0038,0;-1.735,2.0001,0;3.3193,-.3408,0;-3.4788,3.0001,0;2.855,1.3786,0;-4.6754,3.3616,0;-6.6368,8.7722,0;-7.2534,5.3506,0;8.2884,-1.0607,0;6.6686,-2.2337,0;8.065,-2.4571,0;6.5205,2.895,0;8.3439,2.0733,0;7.8431,3.3958,0;3.8765,1.6219,0;5.4964,2.795,0;4.0999,3.0184,0;-4.4786,6.6265,0;0,-.5,0;-4.9918,8.0354,0;-1.3001,.2469,0;5.6942,-1.3999,0;7.8002,.1253,0;-7.4375,7.1518,0;1.3012,1.7514,0;-8.9989,3.6898,0;-6.865,2.2603,0;1.4653,-1.3338,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-3.963,2.0787,0;-3.6388,1.5245,0;-3.3112,5.4566,0;-2.67,5.1584,0;-2.9682,4.5173,0;4.3666,-.7321,0;4.2607,.2623,0;-6.1292,4.4277,0;-5.7863,3.4883,0;-4.2505,5.1136,0;-4.9964,2.9783,0;-3.9708,2.9109,0;
Duplicates	CHEMBL5199991_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199991_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199991_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199991_p7.sdf