CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199156_p7 (2542103)

Formula C₃₁H₃₁F₅N₉O₂

MW 656.64

InChIKey VHRGUPRLMVLHJL-HNVCPFTCNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 83

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 2

XLogP3 0

XLogP 3.68

logP 3.6814

PSA 111.33

MR 167.825

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.33079

PM7_Total_Energy_ev -8811.37133

PM7_Electronic_Energy_ev -91070.56496

PM7_Dipole_Debye 21.51237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.318

PM7_LUMO_Energy_ev -3.696

PM7_COSMO_Area_square_ang 534.38

PM7_COSMO_Volue_cubic_ang 742.11

PM7_Electron_Affinity_ev 3.696

PM7_Ionization_Energy_ev 11.318

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -7.507

PM7_Electronigativity_ev 7.507

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 7.393735108895303

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-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

SMILES c1cc(ccc1Cn2c(=O)n(cn2)c3ccc(nc3)N4CC[NH+](CC4)C(C)C(c5ccc(cc5F)F)(Cn6cncn6)O)C(F)(F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H]([NH+]1CCN(CC1)c1ccc(cn1)n1cnn(c1=O)Cc1ccc(cc1)C(F)(F)F)C)(Cn1cncn1)O

InChI 1/C31H30F5N9O2/c1-21(30(47,17-43-19-37-18-39-43)26-8-6-24(32)14-27(26)33)41-10-12-42(13-11-41)28-9-7-25(15-38-28)44-20-40-45(29(44)46)16-22-2-4-23(5-3-22)31(34,35)36/h2-9,14-15,18-21,47H,10-13,16-17H2,1H3/p+1/fC31H31F5N9O2/h41H/q+1

InChI_3D 1S/C31H30F5N9O2/c1-21(30(47,17-43-19-37-18-39-43)26-8-6-24(32)14-27(26)33)41-10-12-42(13-11-41)28-9-7-25(15-38-28)44-20-40-45(29(44)46)16-22-2-4-23(5-3-22)31(34,35)36/h2-9,14-15,18-21,47H,10-13,16-17H2,1H3/p+1/t21-,30-/m1/s1

AuxInfo 1/1/N:26,1,2,3,4,7,6,5,8,24,25,22,23,9,10,27,28,11,12,20,29,13,14,17,16,15,18,19,21,30,31,43,44,45,46,47,33,32,34,35,40,38,36,37,39,41,42/E:(2,3)(4,5)(10,11)(12,13)(34,35,36)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;;;s1d2;s3d4;s5;s6d10;s7d9;s9d15;s8;;;;;s22;s23;;s13;;s26;s15s28s29;s14;s10d19;s11d12;d11;d20;s12s28s34;s16s20s21;s19s22s23;s21s27s35;s24s25s29;d21;s30;s17;s18;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s42;s40;/rC:5.7108,.7863,0;5.8946,-.9389,0;6.7104,.8928,0;6.8941,-.8324,0;-4.971,6.7136,0;;-5.314,7.653,0;-.8675,.4975,0;-6.9456,7.0626,0;.8675,1.5027,0;-8.5178,3.5538,0;-7.1737,2.6536,0;5.308,-.129,0;7.3071,.084,0;-5.6186,5.9448,0;.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;8.3015,.1899,0;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;8.1956,1.1842,0;8.4074,-.8045,0;9.2958,.2958,0;5.4158,1.19,0;5.6912,-1.3957,0;6.9118,1.3505,0;7.1874,-1.2374,0;-4.4786,6.6265,0;0,-.5,0;-4.9918,8.0354,0;-1.3001,.2469,0;-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 CHEMBL5199156_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199156_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199156_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199156_p7.sdf

Formula	C₃₁H₃₁F₅N₉O₂
MW	656.64
InChIKey	VHRGUPRLMVLHJL-HNVCPFTCNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	83
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	2
XLogP3	0
XLogP	3.68
logP	3.6814
PSA	111.33
MR	167.825
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.33079
PM7_Total_Energy_ev	-8811.37133
PM7_Electronic_Energy_ev	-91070.56496
PM7_Dipole_Debye	21.51237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.318
PM7_LUMO_Energy_ev	-3.696
PM7_COSMO_Area_square_ang	534.38
PM7_COSMO_Volue_cubic_ang	742.11
PM7_Electron_Affinity_ev	3.696
PM7_Ionization_Energy_ev	11.318
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-7.507
PM7_Electronigativity_ev	7.507
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	7.393735108895303
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-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILES	c1cc(ccc1Cn2c(=O)n(cn2)c3ccc(nc3)N4CC[NH+](CC4)C(C)C(c5ccc(cc5F)F)(Cn6cncn6)O)C(F)(F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H]([NH+]1CCN(CC1)c1ccc(cn1)n1cnn(c1=O)Cc1ccc(cc1)C(F)(F)F)C)(Cn1cncn1)O
InChI	1/C31H30F5N9O2/c1-21(30(47,17-43-19-37-18-39-43)26-8-6-24(32)14-27(26)33)41-10-12-42(13-11-41)28-9-7-25(15-38-28)44-20-40-45(29(44)46)16-22-2-4-23(5-3-22)31(34,35)36/h2-9,14-15,18-21,47H,10-13,16-17H2,1H3/p+1/fC31H31F5N9O2/h41H/q+1
InChI_3D	1S/C31H30F5N9O2/c1-21(30(47,17-43-19-37-18-39-43)26-8-6-24(32)14-27(26)33)41-10-12-42(13-11-41)28-9-7-25(15-38-28)44-20-40-45(29(44)46)16-22-2-4-23(5-3-22)31(34,35)36/h2-9,14-15,18-21,47H,10-13,16-17H2,1H3/p+1/t21-,30-/m1/s1
AuxInfo	1/1/N:26,1,2,3,4,7,6,5,8,24,25,22,23,9,10,27,28,11,12,20,29,13,14,17,16,15,18,19,21,30,31,43,44,45,46,47,33,32,34,35,40,38,36,37,39,41,42/E:(2,3)(4,5)(10,11)(12,13)(34,35,36)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;;;s1d2;s3d4;s5;s6d10;s7d9;s9d15;s8;;;;;s22;s23;;s13;;s26;s15s28s29;s14;s10d19;s11d12;d11;d20;s12s28s34;s16s20s21;s19s22s23;s21s27s35;s24s25s29;d21;s30;s17;s18;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s42;s40;/rC:5.7108,.7863,0;5.8946,-.9389,0;6.7104,.8928,0;6.8941,-.8324,0;-4.971,6.7136,0;;-5.314,7.653,0;-.8675,.4975,0;-6.9456,7.0626,0;.8675,1.5027,0;-8.5178,3.5538,0;-7.1737,2.6536,0;5.308,-.129,0;7.3071,.084,0;-5.6186,5.9448,0;.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;8.3015,.1899,0;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;8.1956,1.1842,0;8.4074,-.8045,0;9.2958,.2958,0;5.4158,1.19,0;5.6912,-1.3957,0;6.9118,1.3505,0;7.1874,-1.2374,0;-4.4786,6.6265,0;0,-.5,0;-4.9918,8.0354,0;-1.3001,.2469,0;-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	CHEMBL5199156_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199156_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199156_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199156_p7.sdf