CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15672 (12584)

Formula C₂₁H₂₀ClF₃N₄O₃S

MW 500.93

InChIKey GTQTUABHRCWVLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.12

logP 4.9322

PSA 87.27

MR 121.155

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.67368

PM7_Total_Energy_ev -6320.621

PM7_Electronic_Energy_ev -53488.72671

PM7_Dipole_Debye 8.01678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 424.51

PM7_COSMO_Volue_cubic_ang 538.9

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 3.1300995798319327

OPENEYE_Name 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

SMILES c1cc(cc2c1n(c(c2)Cn3c4cnccc4n(c3=O)CC(F)(F)F)CCCS(=O)(=O)C)Cl

Canonical_SMILES Clc1ccc2c(c1)cc(n2CCCS(=O)(=O)C)Cn1c(=O)n(c2c1cncc2)CC(F)(F)F

InChI 1/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3

InChI_3D 1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3

AuxInfo 1/0/N:15,17,2,1,3,6,18,20,4,5,7,16,19,8,12,13,9,10,11,14,21,33,29,30,31,22,23,24,25,26,27,28,32/E:(23,24,25)(31,32)/CRV:33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s4s5;s1d8;s3;s7d10;s2d4;d5;;;s13;;s17;;s17;s19;s6d7;s9s13s18;s11s14s16;s10s14s19;d14;;;s21;s21;s21;s15s20d27d28;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:.868,1.5138,0;0,1.0058,0;7.5868,1.6747,0;.868,-.4978,0;2.6938,-.3125,0;7.3719,2.6572,0;5.6736,2.2962,0;1.736,-.0012,0;1.736,1.0058,0;6.8356,1.0061,0;5.8778,1.3172,0;;3.2858,.5023,0;5.8779,-.3123,0;4.2388,6.0722,0;4.2858,.5024,0;3.3118,3.219,0;3.0028,2.268,0;7.6446,-.5887,0;3.6208,4.1701,0;8.4536,-1.1764,0;6.4153,2.9679,0;2.6938,1.3169,0;5.2858,.5024,0;6.8355,-.0009,0;5.569,-1.2634,0;2.9788,5.4301,0;4.8809,4.8121,0;9.0414,-.3673,0;7.8659,-1.9854,0;9.2627,-1.7641,0;3.9298,5.1211,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;8.0623,1.5203,0;.8677,-.9978,0;2.8483,-.788,0;7.7424,2.9929,0;5.1981,2.4509,0;4.7144,5.9177,0;3.7633,6.2267,0;4.3933,6.5477,0;4.2858,1.0024,0;4.2858,.0024,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;7.3507,-.9932,0;7.9384,-.1841,0;3.1453,4.3246,0;4.0963,4.0156,0;

Duplicates DB15672

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15672.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15672.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15672.sdf

Formula	C₂₁H₂₀ClF₃N₄O₃S
MW	500.93
InChIKey	GTQTUABHRCWVLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.12
logP	4.9322
PSA	87.27
MR	121.155
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.67368
PM7_Total_Energy_ev	-6320.621
PM7_Electronic_Energy_ev	-53488.72671
PM7_Dipole_Debye	8.01678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	424.51
PM7_COSMO_Volue_cubic_ang	538.9
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	3.1300995798319327
OPENEYE_Name	3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILES	c1cc(cc2c1n(c(c2)Cn3c4cnccc4n(c3=O)CC(F)(F)F)CCCS(=O)(=O)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)cc(n2CCCS(=O)(=O)C)Cn1c(=O)n(c2c1cncc2)CC(F)(F)F
InChI	1/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
InChI_3D	1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
AuxInfo	1/0/N:15,17,2,1,3,6,18,20,4,5,7,16,19,8,12,13,9,10,11,14,21,33,29,30,31,22,23,24,25,26,27,28,32/E:(23,24,25)(31,32)/CRV:33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s4s5;s1d8;s3;s7d10;s2d4;d5;;;s13;;s17;;s17;s19;s6d7;s9s13s18;s11s14s16;s10s14s19;d14;;;s21;s21;s21;s15s20d27d28;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:.868,1.5138,0;0,1.0058,0;7.5868,1.6747,0;.868,-.4978,0;2.6938,-.3125,0;7.3719,2.6572,0;5.6736,2.2962,0;1.736,-.0012,0;1.736,1.0058,0;6.8356,1.0061,0;5.8778,1.3172,0;;3.2858,.5023,0;5.8779,-.3123,0;4.2388,6.0722,0;4.2858,.5024,0;3.3118,3.219,0;3.0028,2.268,0;7.6446,-.5887,0;3.6208,4.1701,0;8.4536,-1.1764,0;6.4153,2.9679,0;2.6938,1.3169,0;5.2858,.5024,0;6.8355,-.0009,0;5.569,-1.2634,0;2.9788,5.4301,0;4.8809,4.8121,0;9.0414,-.3673,0;7.8659,-1.9854,0;9.2627,-1.7641,0;3.9298,5.1211,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;8.0623,1.5203,0;.8677,-.9978,0;2.8483,-.788,0;7.7424,2.9929,0;5.1981,2.4509,0;4.7144,5.9177,0;3.7633,6.2267,0;4.3933,6.5477,0;4.2858,1.0024,0;4.2858,.0024,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;7.3507,-.9932,0;7.9384,-.1841,0;3.1453,4.3246,0;4.0963,4.0156,0;
Duplicates	DB15672
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15672.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15672.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15672.sdf