CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15207 (12308)

Formula C₂₂H₂₁F₃N₂O₄S

MW 466.48

InChIKey NOSNHVJANRODGR-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 5.2842

PSA 96.78

MR 114.375

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.78431

PM7_Total_Energy_ev -6113.39091

PM7_Electronic_Energy_ev -47850.7951

PM7_Dipole_Debye 13.83095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 434.15

PM7_COSMO_Volue_cubic_ang 512.91

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 3.1744108027750246

OPENEYE_Name 1-(2-hydroxyethyl)-4-methyl-~{N}-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

SMILES c1ccc(c(c1)c2c(c(cn2CCO)C(=O)Nc3ccc(cc3)S(=O)(=O)C)C)C(F)(F)F

Canonical_SMILES OCCn1cc(c(c1c1ccccc1C(F)(F)F)C)C(=O)Nc1ccc(cc1)S(=O)(=O)C

InChI 1/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)/f/h26H

InChI_3D 1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,20,21,9,13,14,15,10,11,12,16,17,22,29,30,31,24,23,28,25,26,27,32/E:(7,8)(9,10)(23,24,25)(30,31)/F:m/E:m/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9;d4s10;s11;s5d6;s7d8;s10d13;s11;s13;;;s20;s12;s9s16s20;s14s17;d17;;;s21;s22;s22;s22;s15s19d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s28;/rC:4.1374,2.7815,0;4.8835,2.1157,0;3.1859,2.4738,0;4.676,1.1321,0;-3.1662,-1.4019,0;-1.7639,-2.4236,0;-3.7581,-2.2144,0;-2.3558,-3.236,0;-.3065,.9518,0;2.9784,1.4902,0;;3.7224,.8144,0;1.0015,0,0;-2.1721,-1.5107,0;-3.3559,-3.1356,0;1.3133,.9518,0;-.5888,-.8082,0;2.0284,-1.417,0;-4.5336,-4.752,0;.4993,2.5426,0;.4977,3.5426,0;3.516,-.164,0;.5008,1.5426,0;-1.5832,-.7024,0;-.1833,-1.7223,0;-4.753,-3.355,0;-3.1365,-4.5326,0;.4962,4.5426,0;4.4945,-.3704,0;2.5376,.0424,0;3.3096,-1.1425,0;-3.9447,-3.9438,0;4.2406,3.2708,0;5.3586,2.2716,0;2.8143,2.8083,0;5.0491,.7993,0;-3.3683,-.9446,0;-1.2666,-2.4758,0;-4.2551,-2.16,0;-2.1517,-3.6925,0;-.7821,1.1061,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;-4.9377,-4.4576,0;-4.1295,-5.0465,0;-4.828,-5.1562,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;-1.786,-.2454,0;.0628,4.7919,0;

Duplicates DB15207

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15207.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15207.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15207.sdf

Formula	C₂₂H₂₁F₃N₂O₄S
MW	466.48
InChIKey	NOSNHVJANRODGR-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	5.2842
PSA	96.78
MR	114.375
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.78431
PM7_Total_Energy_ev	-6113.39091
PM7_Electronic_Energy_ev	-47850.7951
PM7_Dipole_Debye	13.83095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	434.15
PM7_COSMO_Volue_cubic_ang	512.91
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	3.1744108027750246
OPENEYE_Name	1-(2-hydroxyethyl)-4-methyl-~{N}-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILES	c1ccc(c(c1)c2c(c(cn2CCO)C(=O)Nc3ccc(cc3)S(=O)(=O)C)C)C(F)(F)F
Canonical_SMILES	OCCn1cc(c(c1c1ccccc1C(F)(F)F)C)C(=O)Nc1ccc(cc1)S(=O)(=O)C
InChI	1/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)/f/h26H
InChI_3D	1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,20,21,9,13,14,15,10,11,12,16,17,22,29,30,31,24,23,28,25,26,27,32/E:(7,8)(9,10)(23,24,25)(30,31)/F:m/E:m/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9;d4s10;s11;s5d6;s7d8;s10d13;s11;s13;;;s20;s12;s9s16s20;s14s17;d17;;;s21;s22;s22;s22;s15s19d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s28;/rC:4.1374,2.7815,0;4.8835,2.1157,0;3.1859,2.4738,0;4.676,1.1321,0;-3.1662,-1.4019,0;-1.7639,-2.4236,0;-3.7581,-2.2144,0;-2.3558,-3.236,0;-.3065,.9518,0;2.9784,1.4902,0;;3.7224,.8144,0;1.0015,0,0;-2.1721,-1.5107,0;-3.3559,-3.1356,0;1.3133,.9518,0;-.5888,-.8082,0;2.0284,-1.417,0;-4.5336,-4.752,0;.4993,2.5426,0;.4977,3.5426,0;3.516,-.164,0;.5008,1.5426,0;-1.5832,-.7024,0;-.1833,-1.7223,0;-4.753,-3.355,0;-3.1365,-4.5326,0;.4962,4.5426,0;4.4945,-.3704,0;2.5376,.0424,0;3.3096,-1.1425,0;-3.9447,-3.9438,0;4.2406,3.2708,0;5.3586,2.2716,0;2.8143,2.8083,0;5.0491,.7993,0;-3.3683,-.9446,0;-1.2666,-2.4758,0;-4.2551,-2.16,0;-2.1517,-3.6925,0;-.7821,1.1061,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;-4.9377,-4.4576,0;-4.1295,-5.0465,0;-4.828,-5.1562,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;-1.786,-.2454,0;.0628,4.7919,0;
Duplicates	DB15207
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15207.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15207.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15207.sdf