CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190351_p7 (2532557)

Formula C₂₇H₃₄F₂N₉O₂

MW 554.62

InChIKey VYOYUDLMKAESBN-SDFSZHBENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 78

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 2.23

logP 2.2703

PSA 111.33

MR 152.757

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.31976

PM7_Total_Energy_ev -6963.61307

PM7_Electronic_Energy_ev -70659.32606

PM7_Dipole_Debye 15.37755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.037

PM7_LUMO_Energy_ev -3.645

PM7_COSMO_Area_square_ang 503.5

PM7_COSMO_Volue_cubic_ang 654.88

PM7_Electron_Affinity_ev 3.645

PM7_Ionization_Energy_ev 11.037

PM7_Energy_Gap_ev 7.392

PM7_Global_Hardness_ev 3.696

PM7_Global_Softness_ev 0.27056277056277056

PM7_Chemical_Potential_ev -7.341

PM7_Electronigativity_ev 7.341

PM7_Back_Donation_Energy_ev -0.924

PM7_Electrophilicity_ev 7.290351866883117

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-isobutyl-1,2,4-triazol-3-one

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

Canonical_SMILES CC(Cn1ncn(c1=O)c1ccc(nc1)N1CC[NH+](CC1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C)C

InChI 1/C27H33F2N9O2/c1-19(2)14-38-26(39)37(18-33-38)22-5-7-25(31-13-22)35-10-8-34(9-11-35)20(3)27(40,15-36-17-30-16-32-36)23-6-4-21(28)12-24(23)29/h4-7,12-13,16-20,40H,8-11,14-15H2,1-3H3/p+1/fC27H34F2N9O2/h34H/q+1

InChI_3D 1S/C27H33F2N9O2/c1-19(2)14-38-26(39)37(18-33-38)22-5-7-25(31-13-22)35-10-8-34(9-11-35)20(3)27(40,15-36-17-30-16-32-36)23-6-4-21(28)12-24(23)29/h4-7,12-13,16-20,40H,8-11,14-15H2,1-3H3/p+1/t20-,27-/m1/s1

AuxInfo 1/1/N:20,21,22,3,2,1,4,18,19,16,17,5,6,24,23,7,8,14,25,26,11,10,9,12,13,15,27,39,40,29,28,30,31,36,34,32,33,35,37,38/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;s2d6;s3d5;s5d9;s4;;;;;s16;s17;;;;;;s20s21s24;s22;s9s23s26;s6d13;s7d8;d7;d14;s8s23s30;s10s14s15;s13s16s17;s15s24s31;s18s19s26;d15;s27;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s38;s36;/rC:-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;-5.6186,5.9448,0;.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;5.2021,.8654,0;6.3024,-.0231,0;-3.1397,4.9869,0;-5.9577,3.958,0;4.3136,-.2349,0;5.308,-.129,0;-4.0791,4.6439,0;-5.0184,4.301,0;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;-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;4.7049,.8125,0;5.6993,.9184,0;5.1491,1.3626,0;6.2494,.4741,0;6.3553,-.5202,0;6.7996,.0299,0;-3.3112,5.4566,0;-2.67,5.1584,0;-2.9682,4.5173,0;-6.1292,4.4277,0;-5.7863,3.4883,0;4.3666,-.7321,0;4.2607,.2623,0;5.361,-.6262,0;-4.2505,5.1136,0;-4.9964,2.9783,0;-3.9708,2.9109,0;

Duplicates CHEMBL5190351_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190351_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190351_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190351_p7.sdf

Formula	C₂₇H₃₄F₂N₉O₂
MW	554.62
InChIKey	VYOYUDLMKAESBN-SDFSZHBENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	78
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	2.23
logP	2.2703
PSA	111.33
MR	152.757
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.31976
PM7_Total_Energy_ev	-6963.61307
PM7_Electronic_Energy_ev	-70659.32606
PM7_Dipole_Debye	15.37755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.037
PM7_LUMO_Energy_ev	-3.645
PM7_COSMO_Area_square_ang	503.5
PM7_COSMO_Volue_cubic_ang	654.88
PM7_Electron_Affinity_ev	3.645
PM7_Ionization_Energy_ev	11.037
PM7_Energy_Gap_ev	7.392
PM7_Global_Hardness_ev	3.696
PM7_Global_Softness_ev	0.27056277056277056
PM7_Chemical_Potential_ev	-7.341
PM7_Electronigativity_ev	7.341
PM7_Back_Donation_Energy_ev	-0.924
PM7_Electrophilicity_ev	7.290351866883117
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-isobutyl-1,2,4-triazol-3-one
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(C)[NH+]3CCN(CC3)c4ccc(cn4)n5cnn(c5=O)CC(C)C)O)F)F
Canonical_SMILES	CC(Cn1ncn(c1=O)c1ccc(nc1)N1CC[NH+](CC1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C)C
InChI	1/C27H33F2N9O2/c1-19(2)14-38-26(39)37(18-33-38)22-5-7-25(31-13-22)35-10-8-34(9-11-35)20(3)27(40,15-36-17-30-16-32-36)23-6-4-21(28)12-24(23)29/h4-7,12-13,16-20,40H,8-11,14-15H2,1-3H3/p+1/fC27H34F2N9O2/h34H/q+1
InChI_3D	1S/C27H33F2N9O2/c1-19(2)14-38-26(39)37(18-33-38)22-5-7-25(31-13-22)35-10-8-34(9-11-35)20(3)27(40,15-36-17-30-16-32-36)23-6-4-21(28)12-24(23)29/h4-7,12-13,16-20,40H,8-11,14-15H2,1-3H3/p+1/t20-,27-/m1/s1
AuxInfo	1/1/N:20,21,22,3,2,1,4,18,19,16,17,5,6,24,23,7,8,14,25,26,11,10,9,12,13,15,27,39,40,29,28,30,31,36,34,32,33,35,37,38/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;s2d6;s3d5;s5d9;s4;;;;;s16;s17;;;;;;s20s21s24;s22;s9s23s26;s6d13;s7d8;d7;d14;s8s23s30;s10s14s15;s13s16s17;s15s24s31;s18s19s26;d15;s27;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s38;s36;/rC:-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;-5.6186,5.9448,0;.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;5.2021,.8654,0;6.3024,-.0231,0;-3.1397,4.9869,0;-5.9577,3.958,0;4.3136,-.2349,0;5.308,-.129,0;-4.0791,4.6439,0;-5.0184,4.301,0;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;-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;4.7049,.8125,0;5.6993,.9184,0;5.1491,1.3626,0;6.2494,.4741,0;6.3553,-.5202,0;6.7996,.0299,0;-3.3112,5.4566,0;-2.67,5.1584,0;-2.9682,4.5173,0;-6.1292,4.4277,0;-5.7863,3.4883,0;4.3666,-.7321,0;4.2607,.2623,0;5.361,-.6262,0;-4.2505,5.1136,0;-4.9964,2.9783,0;-3.9708,2.9109,0;
Duplicates	CHEMBL5190351_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190351_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190351_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190351_p7.sdf