CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12703 (10486)

Formula C₂₅H₁₇F₂N₅O₃S

MW 505.5

InChIKey CGBJSGAELGCMKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.24

logP 5.9952

PSA 115.34

MR 129.522

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.61058

PM7_Total_Energy_ev -6222.39252

PM7_Electronic_Energy_ev -54989.8648

PM7_Dipole_Debye 7.09719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -1.71

PM7_COSMO_Area_square_ang 423.86

PM7_COSMO_Volue_cubic_ang 555.28

PM7_Electron_Affinity_ev 1.71

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -5.463

PM7_Electronigativity_ev 5.463

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 3.976068345323741

OPENEYE_Name 2,4-difluoro-~{N}-[2-methoxy-5-(4-pyridazin-4-yl-6-quinolyl)-3-pyridyl]benzenesulfonamide

SMILES c1cc2c(cc1c3cc(c(nc3)OC)NS(=O)(=O)c4ccc(cc4F)F)c(ccn2)c5ccnnc5

Canonical_SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1ccc2c(c1)c(ccn2)c1ccnnc1

InChI 1/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3

InChI_3D 1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3

AuxInfo 1/0/N:25,1,3,2,4,6,5,10,11,7,8,9,12,13,15,16,18,21,17,14,22,19,20,23,24,34,35,26,27,28,29,30,31,32,33,36/E:(33,34)/CRV:36.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFSHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5;d6;;;s7;s1d7;s6d13;s5d14s16;d8s12s15;s2s14;s8;s3d9;s9;s4d22;d20;;s10d19;d12s24;s11;s13d28;s20;;;s24s25;s21;s22;s23s30d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s30;/rC:0,1.0089,0;.8707,1.5185,0;-4.977,3.89,0;-4.9785,2.8848,0;3.4805,-.0073,0;3.4588,-2.7577,0;.8707,-.4993,0;-1.7328,-.0038,0;-3.242,3.8875,0;3.4848,1.0014,0;3.4532,-3.7628,0;-.8653,-1.5065,0;1.724,-2.748,0;1.7371,0,0;;2.5941,-2.2553,0;2.6039,-.5053,0;-.8653,-.5013,0;1.7414,1.0089,0;-2.6003,-.5013,0;-4.1088,4.3863,0;-3.2435,2.8823,0;-4.1117,2.3759,0;-2.6003,-1.5065,0;-3.4707,-3.0039,0;2.6125,1.5125,0;-1.7328,-2.0142,0;2.5829,-4.2654,0;1.7184,-3.7531,0;-4.1146,.3759,0;-5.1131,1.3773,0;-3.1131,1.3744,0;-3.4678,-2.004,0;-4.1074,5.3863,0;-2.3767,2.3836,0;-4.1131,1.3759,0;-.4338,1.2576,0;.8707,2.0185,0;-5.4093,4.1413,0;-5.4126,2.6367,0;3.9121,-.2597,0;3.8928,-2.5095,0;.8712,-.9993,0;-1.7328,.4962,0;-2.809,4.1375,0;3.9191,1.2491,0;3.8855,-4.0139,0;-.4315,-1.7552,0;1.2927,-2.495,0;-2.9707,-3.0054,0;-3.9707,-3.0025,0;-3.4722,-3.5039,0;-4.5479,.1265,0;

Duplicates DB12703

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12703.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12703.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12703.sdf

Formula	C₂₅H₁₇F₂N₅O₃S
MW	505.5
InChIKey	CGBJSGAELGCMKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.24
logP	5.9952
PSA	115.34
MR	129.522
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.61058
PM7_Total_Energy_ev	-6222.39252
PM7_Electronic_Energy_ev	-54989.8648
PM7_Dipole_Debye	7.09719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-1.71
PM7_COSMO_Area_square_ang	423.86
PM7_COSMO_Volue_cubic_ang	555.28
PM7_Electron_Affinity_ev	1.71
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-5.463
PM7_Electronigativity_ev	5.463
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	3.976068345323741
OPENEYE_Name	2,4-difluoro-~{N}-[2-methoxy-5-(4-pyridazin-4-yl-6-quinolyl)-3-pyridyl]benzenesulfonamide
SMILES	c1cc2c(cc1c3cc(c(nc3)OC)NS(=O)(=O)c4ccc(cc4F)F)c(ccn2)c5ccnnc5
Canonical_SMILES	COc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1ccc2c(c1)c(ccn2)c1ccnnc1
InChI	1/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
InChI_3D	1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
AuxInfo	1/0/N:25,1,3,2,4,6,5,10,11,7,8,9,12,13,15,16,18,21,17,14,22,19,20,23,24,34,35,26,27,28,29,30,31,32,33,36/E:(33,34)/CRV:36.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFSHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5;d6;;;s7;s1d7;s6d13;s5d14s16;d8s12s15;s2s14;s8;s3d9;s9;s4d22;d20;;s10d19;d12s24;s11;s13d28;s20;;;s24s25;s21;s22;s23s30d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s30;/rC:0,1.0089,0;.8707,1.5185,0;-4.977,3.89,0;-4.9785,2.8848,0;3.4805,-.0073,0;3.4588,-2.7577,0;.8707,-.4993,0;-1.7328,-.0038,0;-3.242,3.8875,0;3.4848,1.0014,0;3.4532,-3.7628,0;-.8653,-1.5065,0;1.724,-2.748,0;1.7371,0,0;;2.5941,-2.2553,0;2.6039,-.5053,0;-.8653,-.5013,0;1.7414,1.0089,0;-2.6003,-.5013,0;-4.1088,4.3863,0;-3.2435,2.8823,0;-4.1117,2.3759,0;-2.6003,-1.5065,0;-3.4707,-3.0039,0;2.6125,1.5125,0;-1.7328,-2.0142,0;2.5829,-4.2654,0;1.7184,-3.7531,0;-4.1146,.3759,0;-5.1131,1.3773,0;-3.1131,1.3744,0;-3.4678,-2.004,0;-4.1074,5.3863,0;-2.3767,2.3836,0;-4.1131,1.3759,0;-.4338,1.2576,0;.8707,2.0185,0;-5.4093,4.1413,0;-5.4126,2.6367,0;3.9121,-.2597,0;3.8928,-2.5095,0;.8712,-.9993,0;-1.7328,.4962,0;-2.809,4.1375,0;3.9191,1.2491,0;3.8855,-4.0139,0;-.4315,-1.7552,0;1.2927,-2.495,0;-2.9707,-3.0054,0;-3.9707,-3.0025,0;-3.4722,-3.5039,0;-4.5479,.1265,0;
Duplicates	DB12703
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12703.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12703.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12703.sdf