CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12962_p0 (10728)

Formula C₂₀H₂₄BrF₂N₅O₃S

MW 532.41

InChIKey HXHAJRMTJXHJJZ-PMWDVLQYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.36

logP 4.9613

PSA 137.82

MR 124.653

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.85881

PM7_Total_Energy_ev -5927.87302

PM7_Electronic_Energy_ev -47361.388

PM7_Dipole_Debye 3.49571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 477.97

PM7_COSMO_Volue_cubic_ang 546.49

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 3.256908953722334

OPENEYE_Name 3-[(4-bromo-2,6-difluoro-phenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)isothiazole-4-carboxamide

SMILES c1c(c(c(cc1Br)F)COc2c(c(sn2)NC(=O)NCCCCN3CCCC3)C(=O)N)F

Canonical_SMILES O=C(Nc1snc(c1C(=O)N)OCc1c(F)cc(cc1F)Br)NCCCCN1CCCC1

InChI 1/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)/f/h25-26H,24H2

InChI_3D 1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)

AuxInfo 1/1/N:18,17,12,13,20,19,14,15,1,2,16,7,4,5,6,3,10,8,9,11,32,29,30,23,25,24,21,22,26,27,28,31/E:(3,4)(7,8)(9,10)(14,15)(22,23)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s4;s2d4;s1d2;s3;d3;s3;;;s12;s12;s13;s4;;s17;s17;s18;d8;s14s15s19;s10;s9s11;s11s20;d10;d11;s8s16;s5;s6;s9s21;s7;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s25;/rC:4.9826,.4151,0;5.1619,-1.3107,0;;3.5776,-.6031,0;3.9828,.3112,0;4.1621,-1.4145,0;5.5772,-.3953,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;-1.466,2.2385,0;-3.2878,9.0502,0;-4.2677,8.8431,0;-2.7911,8.1824,0;-4.3759,7.8474,0;2.583,-.7064,0;-3.0421,5.4813,0;-2.8338,4.5032,0;-3.2504,6.4594,0;-2.6255,3.5252,0;1.3133,.9518,0;-3.4588,7.4374,0;-.1833,-1.7223,0;-1.2577,1.2604,0;-2.4172,2.5471,0;-1.5832,-.7024,0;-.7231,2.9079,0;1.5883,-.8097,0;3.3948,1.1201,0;3.7529,-2.327,0;.5008,1.5426,0;6.5719,-.292,0;5.1852,.8722,0;5.4541,-1.7164,0;-3.4414,9.5261,0;-2.8305,9.2523,0;-4.7677,8.8445,0;-4.319,9.3405,0;-2.3861,8.4756,0;-2.4564,7.8109,0;-4.5314,7.3722,0;-4.8647,7.9528,0;2.6346,-1.2037,0;2.5313,-.2091,0;-3.5312,5.3771,0;-2.5531,5.5855,0;-2.3448,4.6074,0;-3.3228,4.3991,0;-3.7395,6.3552,0;-2.7614,6.5635,0;-2.1365,3.6293,0;-3.1145,3.421,0;.3139,-1.7752,0;-.4777,-2.1264,0;-1.6291,.9257,0;-2.7886,2.2124,0;

Duplicates DB12962_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12962_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12962_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12962_p0.sdf

Formula	C₂₀H₂₄BrF₂N₅O₃S
MW	532.41
InChIKey	HXHAJRMTJXHJJZ-PMWDVLQYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.36
logP	4.9613
PSA	137.82
MR	124.653
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.85881
PM7_Total_Energy_ev	-5927.87302
PM7_Electronic_Energy_ev	-47361.388
PM7_Dipole_Debye	3.49571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	477.97
PM7_COSMO_Volue_cubic_ang	546.49
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	3.256908953722334
OPENEYE_Name	3-[(4-bromo-2,6-difluoro-phenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)isothiazole-4-carboxamide
SMILES	c1c(c(c(cc1Br)F)COc2c(c(sn2)NC(=O)NCCCCN3CCCC3)C(=O)N)F
Canonical_SMILES	O=C(Nc1snc(c1C(=O)N)OCc1c(F)cc(cc1F)Br)NCCCCN1CCCC1
InChI	1/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)/f/h25-26H,24H2
InChI_3D	1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)
AuxInfo	1/1/N:18,17,12,13,20,19,14,15,1,2,16,7,4,5,6,3,10,8,9,11,32,29,30,23,25,24,21,22,26,27,28,31/E:(3,4)(7,8)(9,10)(14,15)(22,23)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s4;s2d4;s1d2;s3;d3;s3;;;s12;s12;s13;s4;;s17;s17;s18;d8;s14s15s19;s10;s9s11;s11s20;d10;d11;s8s16;s5;s6;s9s21;s7;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s25;/rC:4.9826,.4151,0;5.1619,-1.3107,0;;3.5776,-.6031,0;3.9828,.3112,0;4.1621,-1.4145,0;5.5772,-.3953,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;-1.466,2.2385,0;-3.2878,9.0502,0;-4.2677,8.8431,0;-2.7911,8.1824,0;-4.3759,7.8474,0;2.583,-.7064,0;-3.0421,5.4813,0;-2.8338,4.5032,0;-3.2504,6.4594,0;-2.6255,3.5252,0;1.3133,.9518,0;-3.4588,7.4374,0;-.1833,-1.7223,0;-1.2577,1.2604,0;-2.4172,2.5471,0;-1.5832,-.7024,0;-.7231,2.9079,0;1.5883,-.8097,0;3.3948,1.1201,0;3.7529,-2.327,0;.5008,1.5426,0;6.5719,-.292,0;5.1852,.8722,0;5.4541,-1.7164,0;-3.4414,9.5261,0;-2.8305,9.2523,0;-4.7677,8.8445,0;-4.319,9.3405,0;-2.3861,8.4756,0;-2.4564,7.8109,0;-4.5314,7.3722,0;-4.8647,7.9528,0;2.6346,-1.2037,0;2.5313,-.2091,0;-3.5312,5.3771,0;-2.5531,5.5855,0;-2.3448,4.6074,0;-3.3228,4.3991,0;-3.7395,6.3552,0;-2.7614,6.5635,0;-2.1365,3.6293,0;-3.1145,3.421,0;.3139,-1.7752,0;-.4777,-2.1264,0;-1.6291,.9257,0;-2.7886,2.2124,0;
Duplicates	DB12962_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12962_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12962_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12962_p0.sdf