CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15209 (12311)

Formula C₂₃H₃₀F₃N₃O₂S

MW 469.57

InChIKey ORQZQBUNAMJFCY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 6.3886

PSA 73.23

MR 118.731

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.57079

PM7_Total_Energy_ev -5953.22474

PM7_Electronic_Energy_ev -50138.63545

PM7_Dipole_Debye 5.44515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.045

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 445.82

PM7_COSMO_Volue_cubic_ang 543.56

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 10.045

PM7_Energy_Gap_ev 9.13

PM7_Global_Hardness_ev 4.565

PM7_Global_Softness_ev 0.21905805038335158

PM7_Chemical_Potential_ev -5.48

PM7_Electronigativity_ev 5.48

PM7_Back_Donation_Energy_ev -1.14125

PM7_Electrophilicity_ev 3.289200438116101

OPENEYE_Name 3-[4-(3-ethylsulfonylpropyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

SMILES c1ccc(c(c1)c2nnc(n2C)C34CCC(CC3)(CC4)CCCS(=O)(=O)CC)C(F)(F)F

Canonical_SMILES CCS(=O)(=O)CCC[C@]12CC[C@](CC1)(CC2)c1nnc(n1C)c1ccccc1C(F)(F)F

InChI 1/C23H30F3N3O2S/c1-3-32(30,31)16-6-9-21-10-13-22(14-11-21,15-12-21)20-28-27-19(29(20)2)17-7-4-5-8-18(17)23(24,25)26/h4-5,7-8H,3,6,9-16H2,1-2H3

InChI_3D 1S/C23H30F3N3O2S/c1-3-32(30,31)16-6-9-21-10-13-22(14-11-21,15-12-21)20-28-27-19(29(20)2)17-7-4-5-8-18(17)23(24,25)26/h4-5,7-8H,3,6,9-16H2,1-2H3/t21-,22-

AuxInfo 1/0/N:17,18,21,1,2,20,3,4,19,12,13,14,9,10,11,22,5,6,7,8,16,15,23,29,30,31,24,25,26,27,28,32/E:(10,11,12)(13,14,15)(24,25,26)(30,31)/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;;s9;s10;s11;s8s9s10s11;s12s13s14;;;s16;s19;s17;s20;s6;d7;d8s24;s7s8s18;;;s23;s23;s23;s21s22d27d28;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:1.201,-3.1434,0;2.1963,-3.0459,0;.6142,-2.3336,0;2.609,-2.1293,0;1.0269,-1.417,0;2.0264,-1.3102,0;;-1.308,.9518,0;-2.654,2.1792,0;-3.2935,.3229,0;-2.546,2.6266,0;-3.98,2.6391,0;-4.6281,.7559,0;-3.8806,3.0597,0;-2.2592,1.2604,0;-4.9286,2.1266,0;-10.6357,3.9783,0;-1.5903,-.8082,0;-5.8798,2.4352,0;-6.831,2.7438,0;-9.6845,3.6697,0;-7.7821,3.0524,0;2.4369,-.3984,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-8.4247,4.3122,0;-9.0419,2.4099,0;3.3487,-.8089,0;1.5251,.0122,0;2.8474,.5135,0;-8.7333,3.3611,0;.9958,-3.5993,0;2.4879,-3.452,0;.1168,-2.3845,0;3.1066,-2.0806,0;-2.6104,2.6773,0;-2.1603,2.2585,0;-2.8988,.016,0;-3.5277,-.1189,0;-2.4762,3.1217,0;-2.0463,2.6433,0;-4.3181,3.0075,0;-3.7055,3.0571,0;-4.6965,.2606,0;-5.1277,.7363,0;-4.2736,3.3689,0;-3.6452,3.5008,0;-10.79,3.5027,0;-10.4814,4.4539,0;-11.1113,4.1326,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;-1.9945,-.5138,0;-6.0341,1.9596,0;-5.7255,2.9108,0;-6.9853,2.2682,0;-6.6766,3.2194,0;-9.5302,4.1453,0;-9.8388,3.1941,0;-7.9365,2.5768,0;-7.6278,3.528,0;

Duplicates DB15209

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15209.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15209.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15209.sdf

Formula	C₂₃H₃₀F₃N₃O₂S
MW	469.57
InChIKey	ORQZQBUNAMJFCY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	6.3886
PSA	73.23
MR	118.731
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.57079
PM7_Total_Energy_ev	-5953.22474
PM7_Electronic_Energy_ev	-50138.63545
PM7_Dipole_Debye	5.44515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.045
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	445.82
PM7_COSMO_Volue_cubic_ang	543.56
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	10.045
PM7_Energy_Gap_ev	9.13
PM7_Global_Hardness_ev	4.565
PM7_Global_Softness_ev	0.21905805038335158
PM7_Chemical_Potential_ev	-5.48
PM7_Electronigativity_ev	5.48
PM7_Back_Donation_Energy_ev	-1.14125
PM7_Electrophilicity_ev	3.289200438116101
OPENEYE_Name	3-[4-(3-ethylsulfonylpropyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILES	c1ccc(c(c1)c2nnc(n2C)C34CCC(CC3)(CC4)CCCS(=O)(=O)CC)C(F)(F)F
Canonical_SMILES	CCS(=O)(=O)CCC[C@]12CC[C@](CC1)(CC2)c1nnc(n1C)c1ccccc1C(F)(F)F
InChI	1/C23H30F3N3O2S/c1-3-32(30,31)16-6-9-21-10-13-22(14-11-21,15-12-21)20-28-27-19(29(20)2)17-7-4-5-8-18(17)23(24,25)26/h4-5,7-8H,3,6,9-16H2,1-2H3
InChI_3D	1S/C23H30F3N3O2S/c1-3-32(30,31)16-6-9-21-10-13-22(14-11-21,15-12-21)20-28-27-19(29(20)2)17-7-4-5-8-18(17)23(24,25)26/h4-5,7-8H,3,6,9-16H2,1-2H3/t21-,22-
AuxInfo	1/0/N:17,18,21,1,2,20,3,4,19,12,13,14,9,10,11,22,5,6,7,8,16,15,23,29,30,31,24,25,26,27,28,32/E:(10,11,12)(13,14,15)(24,25,26)(30,31)/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;;s9;s10;s11;s8s9s10s11;s12s13s14;;;s16;s19;s17;s20;s6;d7;d8s24;s7s8s18;;;s23;s23;s23;s21s22d27d28;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:1.201,-3.1434,0;2.1963,-3.0459,0;.6142,-2.3336,0;2.609,-2.1293,0;1.0269,-1.417,0;2.0264,-1.3102,0;;-1.308,.9518,0;-2.654,2.1792,0;-3.2935,.3229,0;-2.546,2.6266,0;-3.98,2.6391,0;-4.6281,.7559,0;-3.8806,3.0597,0;-2.2592,1.2604,0;-4.9286,2.1266,0;-10.6357,3.9783,0;-1.5903,-.8082,0;-5.8798,2.4352,0;-6.831,2.7438,0;-9.6845,3.6697,0;-7.7821,3.0524,0;2.4369,-.3984,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-8.4247,4.3122,0;-9.0419,2.4099,0;3.3487,-.8089,0;1.5251,.0122,0;2.8474,.5135,0;-8.7333,3.3611,0;.9958,-3.5993,0;2.4879,-3.452,0;.1168,-2.3845,0;3.1066,-2.0806,0;-2.6104,2.6773,0;-2.1603,2.2585,0;-2.8988,.016,0;-3.5277,-.1189,0;-2.4762,3.1217,0;-2.0463,2.6433,0;-4.3181,3.0075,0;-3.7055,3.0571,0;-4.6965,.2606,0;-5.1277,.7363,0;-4.2736,3.3689,0;-3.6452,3.5008,0;-10.79,3.5027,0;-10.4814,4.4539,0;-11.1113,4.1326,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;-1.9945,-.5138,0;-6.0341,1.9596,0;-5.7255,2.9108,0;-6.9853,2.2682,0;-6.6766,3.2194,0;-9.5302,4.1453,0;-9.8388,3.1941,0;-7.9365,2.5768,0;-7.6278,3.528,0;
Duplicates	DB15209
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15209.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15209.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15209.sdf