CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12962_p7 (10729)

Formula C₂₀H₂₅BrF₂N₅O₃S

MW 533.41

InChIKey HXHAJRMTJXHJJZ-IXEIGOMJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.36

logP 5.1755

PSA 139.02

MR 125.616

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.89215

PM7_Total_Energy_ev -5935.54016

PM7_Electronic_Energy_ev -49709.78932

PM7_Dipole_Debye 25.76638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.417

PM7_LUMO_Energy_ev -3.473

PM7_COSMO_Area_square_ang 455.28

PM7_COSMO_Volue_cubic_ang 542.23

PM7_Electron_Affinity_ev 3.473

PM7_Ionization_Energy_ev 11.417

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -7.445

PM7_Electronigativity_ev 7.445

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 6.977344536757301

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

SMILES c1c(c(c(cc1Br)F)COc2c(c(sn2)NC(=O)NCCCC[NH+]3CCCC3)C(=O)N)F

Canonical_SMILES O=C(Nc1snc(c1C(=O)N)OCc1c(F)cc(cc1F)Br)NCCCC[NH+]1CCCC1

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)/p+1/fC20H25BrF2N5O3S/h25-26,28H,24H2/q+1

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)/p+1

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:57nCCCCCCCCCCCCCCCCCCCCNN+NNNOOOFFSBrHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-2.4081,9.2544,0;-3.2745,9.7567,0;-2.6203,8.2772,0;-4.0216,9.0896,0;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;-3.615,8.171,0;-.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;-2.2035,9.7106,0;-1.9331,9.0982,0;-3.645,10.0925,0;-2.9796,10.1604,0;-2.1231,8.2238,0;-2.6204,7.7772,0;-4.4553,8.8408,0;-4.3141,9.4951,0;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;-4.0907,8.0169,0;

Duplicates DB12962_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12962_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12962_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12962_p7.sdf

Formula	C₂₀H₂₅BrF₂N₅O₃S
MW	533.41
InChIKey	HXHAJRMTJXHJJZ-IXEIGOMJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.36
logP	5.1755
PSA	139.02
MR	125.616
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.89215
PM7_Total_Energy_ev	-5935.54016
PM7_Electronic_Energy_ev	-49709.78932
PM7_Dipole_Debye	25.76638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.417
PM7_LUMO_Energy_ev	-3.473
PM7_COSMO_Area_square_ang	455.28
PM7_COSMO_Volue_cubic_ang	542.23
PM7_Electron_Affinity_ev	3.473
PM7_Ionization_Energy_ev	11.417
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-7.445
PM7_Electronigativity_ev	7.445
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	6.977344536757301
OPENEYE_Name	3-[(4-bromo-2,6-difluoro-phenyl)methoxy]-5-(4-pyrrolidin-1-ium-1-ylbutylcarbamoylamino)isothiazole-4-carboxamide
SMILES	c1c(c(c(cc1Br)F)COc2c(c(sn2)NC(=O)NCCCC[NH+]3CCCC3)C(=O)N)F
Canonical_SMILES	O=C(Nc1snc(c1C(=O)N)OCc1c(F)cc(cc1F)Br)NCCCC[NH+]1CCCC1
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)/p+1/fC20H25BrF2N5O3S/h25-26,28H,24H2/q+1
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)/p+1
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:57nCCCCCCCCCCCCCCCCCCCCNN+NNNOOOFFSBrHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-2.4081,9.2544,0;-3.2745,9.7567,0;-2.6203,8.2772,0;-4.0216,9.0896,0;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;-3.615,8.171,0;-.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;-2.2035,9.7106,0;-1.9331,9.0982,0;-3.645,10.0925,0;-2.9796,10.1604,0;-2.1231,8.2238,0;-2.6204,7.7772,0;-4.4553,8.8408,0;-4.3141,9.4951,0;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;-4.0907,8.0169,0;
Duplicates	DB12962_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12962_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12962_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12962_p7.sdf