CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16038 (12754)

Formula C₂₅H₂₁F₃N₆O₃S

MW 542.54

InChIKey YYACLQUDUDXAPA-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.18

logP 5.1987

PSA 129.32

MR 136.815

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.78354

PM7_Total_Energy_ev -6928.28941

PM7_Electronic_Energy_ev -65665.02786

PM7_Dipole_Debye 3.52866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.532

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 423.51

PM7_COSMO_Volue_cubic_ang 593.99

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 9.532

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -5.337

PM7_Electronigativity_ev 5.337

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 3.3949426698450536

OPENEYE_Name (1~{R},3~{R})-~{N}-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-phenyl]-3-fluoro-pyrrolidine-1-sulfonamide

SMILES c1cc(c(c(c1NS(=O)(=O)N2CCC(C2)F)F)C(=O)c3c[nH]c4c3cc(cn4)c5cnc(nc5)C6CC6)F

Canonical_SMILES F[C@@H]1CCN(C1)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(cn2)c1cnc(nc1)C1CC1)F

InChI 1/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)/f/h32H

InChI_3D 1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)/t16-/m1/s1

AuxInfo 1/1/N:19,20,2,1,21,22,3,4,5,6,7,23,24,9,10,25,8,11,14,13,12,15,18,17,16,37,35,36,27,28,26,29,31,30,32,33,34,38/E:(1,2)(9,10)(29,30)(36,37)/F:m/E:m/CRV:38.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s3d4;d5s6s9;d7s8;;s1;s2d12;s12d13;s8;;s11s12;;s19;;s21;;s17s19s20;s21s23;s4d16;s5d17;d6s17;s7s16;s22s23;s13;d18;;;s14;s15;s25;s30s31d33d34;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s31;/rC:6.176,3.5971,0;5.8614,2.6478,0;.868,1.5137,0;;-1.7372,.9994,0;-.8718,2.5033,0;3.2858,.5022,0;1.736,1.0058,0;0,1.0058,0;-.8675,1.5033,0;2.6938,1.3168,0;4.2128,3.189,0;5.5056,4.3461,0;4.8832,2.44,0;4.5206,4.1459,0;1.736,-.0013,0;-2.6068,2.5005,0;3.2346,2.9811,0;-3.1289,3.9429,0;-4.114,3.7709,0;9.4233,7.2158,0;8.429,7.3221,0;8.7588,5.7362,0;-3.4722,3.0016,0;9.6272,6.2353,0;.868,-.4979,0;-2.6111,1.4955,0;-1.7372,3.0043,0;2.6938,-.3126,0;8.015,6.4114,0;6.0563,6.0072,0;2.5655,3.7243,0;6.8335,7.1887,0;7.2377,5.2299,0;4.5727,1.4894,0;3.8537,4.891,0;10.0314,5.3206,0;7.0356,6.2093,0;6.6655,3.6989,0;6.1948,2.2753,0;.868,2.0137,0;-.4327,-.2506,0;-1.7349,.4994,0;-.4391,2.7539,0;3.7858,.5022,0;-3.1282,4.4429,0;-2.6366,3.8556,0;-4.5477,3.522,0;-4.2841,4.2411,0;9.9208,7.2663,0;9.4246,7.7158,0;8.5349,7.8108,0;7.9544,7.4794,0;8.3861,5.4029,0;9.0516,5.3309,0;-3.7944,2.6193,0;10.1033,6.3881,0;2.8483,-.7881,0;5.7239,6.3808,0;

Duplicates DB16038

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16038.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16038.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16038.sdf

Formula	C₂₅H₂₁F₃N₆O₃S
MW	542.54
InChIKey	YYACLQUDUDXAPA-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.18
logP	5.1987
PSA	129.32
MR	136.815
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.78354
PM7_Total_Energy_ev	-6928.28941
PM7_Electronic_Energy_ev	-65665.02786
PM7_Dipole_Debye	3.52866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.532
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	423.51
PM7_COSMO_Volue_cubic_ang	593.99
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	9.532
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-5.337
PM7_Electronigativity_ev	5.337
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	3.3949426698450536
OPENEYE_Name	(1~{R},3~{R})-~{N}-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-phenyl]-3-fluoro-pyrrolidine-1-sulfonamide
SMILES	c1cc(c(c(c1NS(=O)(=O)N2CCC(C2)F)F)C(=O)c3c[nH]c4c3cc(cn4)c5cnc(nc5)C6CC6)F
Canonical_SMILES	F[C@@H]1CCN(C1)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(cn2)c1cnc(nc1)C1CC1)F
InChI	1/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)/f/h32H
InChI_3D	1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)/t16-/m1/s1
AuxInfo	1/1/N:19,20,2,1,21,22,3,4,5,6,7,23,24,9,10,25,8,11,14,13,12,15,18,17,16,37,35,36,27,28,26,29,31,30,32,33,34,38/E:(1,2)(9,10)(29,30)(36,37)/F:m/E:m/CRV:38.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s3d4;d5s6s9;d7s8;;s1;s2d12;s12d13;s8;;s11s12;;s19;;s21;;s17s19s20;s21s23;s4d16;s5d17;d6s17;s7s16;s22s23;s13;d18;;;s14;s15;s25;s30s31d33d34;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s31;/rC:6.176,3.5971,0;5.8614,2.6478,0;.868,1.5137,0;;-1.7372,.9994,0;-.8718,2.5033,0;3.2858,.5022,0;1.736,1.0058,0;0,1.0058,0;-.8675,1.5033,0;2.6938,1.3168,0;4.2128,3.189,0;5.5056,4.3461,0;4.8832,2.44,0;4.5206,4.1459,0;1.736,-.0013,0;-2.6068,2.5005,0;3.2346,2.9811,0;-3.1289,3.9429,0;-4.114,3.7709,0;9.4233,7.2158,0;8.429,7.3221,0;8.7588,5.7362,0;-3.4722,3.0016,0;9.6272,6.2353,0;.868,-.4979,0;-2.6111,1.4955,0;-1.7372,3.0043,0;2.6938,-.3126,0;8.015,6.4114,0;6.0563,6.0072,0;2.5655,3.7243,0;6.8335,7.1887,0;7.2377,5.2299,0;4.5727,1.4894,0;3.8537,4.891,0;10.0314,5.3206,0;7.0356,6.2093,0;6.6655,3.6989,0;6.1948,2.2753,0;.868,2.0137,0;-.4327,-.2506,0;-1.7349,.4994,0;-.4391,2.7539,0;3.7858,.5022,0;-3.1282,4.4429,0;-2.6366,3.8556,0;-4.5477,3.522,0;-4.2841,4.2411,0;9.9208,7.2663,0;9.4246,7.7158,0;8.5349,7.8108,0;7.9544,7.4794,0;8.3861,5.4029,0;9.0516,5.3309,0;-3.7944,2.6193,0;10.1033,6.3881,0;2.8483,-.7881,0;5.7239,6.3808,0;
Duplicates	DB16038
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16038.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16038.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16038.sdf