CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190351_p0 (2532556)

Formula C₂₇H₃₃F₂N₉O₂

MW 553.62

InChIKey VYOYUDLMKAESBN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.23

logP 2.0561

PSA 110.13

MR 151.794

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.15594

PM7_Total_Energy_ev -6956.46122

PM7_Electronic_Energy_ev -69587.96061

PM7_Dipole_Debye 3.0138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 508.67

PM7_COSMO_Volue_cubic_ang 639.99

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.557

PM7_Electronigativity_ev 4.557

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 2.623326048509348

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-1-yl]-3-pyridyl]-2-isobutyl-1,2,4-triazol-3-one

SMILES c1cc(cc(c1C(Cn2cncn2)(C(C)N3CCN(CC3)c4ccc(cn4)n5cnn(c5=O)CC(C)C)O)F)F

Canonical_SMILES CC(Cn1ncn(c1=O)c1ccc(nc1)N1CCN(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

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/t20-,27-/m1/s1

AuxInfo 1/0/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)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.2273,1.9824,0;;-6.7247,1.1149,0;-.8675,.4975,0;-8.2324,1.9736,0;.8675,1.5027,0;-9.1862,5.6984,0;-7.7089,6.3573,0;-6.735,2.85,0;.8675,.4975,0;-7.7247,1.1061,0;-7.7401,2.85,0;-.8675,1.5027,0;1.8373,-.9998,0;2.6474,.4004,0;-2.5981,1.4952,0;-1.7352,3.0001,0;-3.4701,1.9952,0;-2.6071,3.5001,0;5.2021,.8654,0;6.3024,-.0231,0;-4.4995,4.7381,0;-6.732,4.8655,0;4.3136,-.2349,0;5.308,-.129,0;-4.997,3.8706,0;-5.8645,4.3681,0;0,2.0104,0;-8.6867,6.5664,0;-8.5168,4.9534,0;2.8165,-1.2105,0;-7.5994,5.363,0;1.7328,-.0038,0;-1.735,2.0001,0;3.3193,-.3408,0;-3.4788,3.0001,0;2.855,1.3786,0;-5.367,5.2356,0;-8.2183,.2364,0;-8.2452,3.713,0;-5.7273,1.9846,0;0,-.5,0;-6.4721,.6833,0;-1.3001,.2469,0;-8.7324,1.9692,0;1.3012,1.7514,0;-9.6835,5.646,0;-7.3379,6.6926,0;1.4653,-1.3338,0;-2.2749,1.1137,0;-2.9181,1.1109,0;-1.5651,3.4703,0;-1.2427,2.9139,0;-3.6388,1.5245,0;-3.963,2.0787,0;-2.9282,3.8834,0;-2.2861,3.8835,0;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;-4.0658,4.4894,0;-4.9333,4.9868,0;-4.2508,5.1719,0;-6.9807,4.4318,0;-6.4832,5.2993,0;4.3666,-.7321,0;4.2607,.2623,0;5.361,-.6262,0;-5.2457,3.4369,0;-5.6183,5.6678,0;

Duplicates CHEMBL5190351_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190351_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190351_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190351_p0.sdf

Formula	C₂₇H₃₃F₂N₉O₂
MW	553.62
InChIKey	VYOYUDLMKAESBN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.23
logP	2.0561
PSA	110.13
MR	151.794
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.15594
PM7_Total_Energy_ev	-6956.46122
PM7_Electronic_Energy_ev	-69587.96061
PM7_Dipole_Debye	3.0138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	508.67
PM7_COSMO_Volue_cubic_ang	639.99
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.557
PM7_Electronigativity_ev	4.557
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	2.623326048509348
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-1-yl]-3-pyridyl]-2-isobutyl-1,2,4-triazol-3-one
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(C)N3CCN(CC3)c4ccc(cn4)n5cnn(c5=O)CC(C)C)O)F)F
Canonical_SMILES	CC(Cn1ncn(c1=O)c1ccc(nc1)N1CCN(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
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/t20-,27-/m1/s1
AuxInfo	1/0/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)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.2273,1.9824,0;;-6.7247,1.1149,0;-.8675,.4975,0;-8.2324,1.9736,0;.8675,1.5027,0;-9.1862,5.6984,0;-7.7089,6.3573,0;-6.735,2.85,0;.8675,.4975,0;-7.7247,1.1061,0;-7.7401,2.85,0;-.8675,1.5027,0;1.8373,-.9998,0;2.6474,.4004,0;-2.5981,1.4952,0;-1.7352,3.0001,0;-3.4701,1.9952,0;-2.6071,3.5001,0;5.2021,.8654,0;6.3024,-.0231,0;-4.4995,4.7381,0;-6.732,4.8655,0;4.3136,-.2349,0;5.308,-.129,0;-4.997,3.8706,0;-5.8645,4.3681,0;0,2.0104,0;-8.6867,6.5664,0;-8.5168,4.9534,0;2.8165,-1.2105,0;-7.5994,5.363,0;1.7328,-.0038,0;-1.735,2.0001,0;3.3193,-.3408,0;-3.4788,3.0001,0;2.855,1.3786,0;-5.367,5.2356,0;-8.2183,.2364,0;-8.2452,3.713,0;-5.7273,1.9846,0;0,-.5,0;-6.4721,.6833,0;-1.3001,.2469,0;-8.7324,1.9692,0;1.3012,1.7514,0;-9.6835,5.646,0;-7.3379,6.6926,0;1.4653,-1.3338,0;-2.2749,1.1137,0;-2.9181,1.1109,0;-1.5651,3.4703,0;-1.2427,2.9139,0;-3.6388,1.5245,0;-3.963,2.0787,0;-2.9282,3.8834,0;-2.2861,3.8835,0;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;-4.0658,4.4894,0;-4.9333,4.9868,0;-4.2508,5.1719,0;-6.9807,4.4318,0;-6.4832,5.2993,0;4.3666,-.7321,0;4.2607,.2623,0;5.361,-.6262,0;-5.2457,3.4369,0;-5.6183,5.6678,0;
Duplicates	CHEMBL5190351_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190351_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190351_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190351_p0.sdf