CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13239_p0 (10968)

Formula C₁₈H₂₀Br₂N₂O₂S

MW 488.24

InChIKey SSLHKNBKUBAHJY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 5.3824

PSA 89.6

MR 109.591

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.90583

PM7_Total_Energy_ev -4065.09445

PM7_Electronic_Energy_ev -32731.6072

PM7_Dipole_Debye 4.95646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 381.12

PM7_COSMO_Volue_cubic_ang 461.23

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 3.230157066546531

OPENEYE_Name ~{N}-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]thiophene-2-carboxamide

SMILES c1cc(sc1)C(=O)Nc2c(cc(cc2Br)Br)CNC3CCC(CC3)O

Canonical_SMILES O[C@@H]1CC[C@H](CC1)NCc1cc(Br)cc(c1NC(=O)c1cccs1)Br

InChI 1/C18H20Br2N2O2S/c19-12-8-11(10-21-13-3-5-14(23)6-4-13)17(15(20)9-12)22-18(24)16-2-1-7-25-16/h1-2,7-9,13-14,21,23H,3-6,10H2,(H,22,24)/f/h22H

InChI_3D 1S/C18H20Br2N2O2S/c19-12-8-11(10-21-13-3-5-14(23)6-4-13)17(15(20)9-12)22-18(24)16-2-1-7-25-16/h1-2,7-9,13-14,21,23H,3-6,10H2,(H,22,24)/t13-,14-

AuxInfo 1/1/N:1,2,12,13,14,15,5,3,4,18,6,8,16,17,9,10,7,11,24,25,20,19,22,21,23/E:(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNOOSBrBrHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;s6;s3d4;s4d7;d2;s10;;;s12;s13;s12s13;s14s15;s6;s7s11;s16s18;d11;s17;s5s10;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s22;/rC:;1.0015,0,0;4.5845,3.8363,0;5.1232,2.1869,0;-.3065,.9518,0;3.633,3.5286,0;3.4256,2.545,0;5.3307,3.1705,0;4.1696,1.8692,0;1.3133,.9518,0;2.2648,1.2595,0;3.0434,7.4246,0;1.5108,6.6114,0;2.5723,8.3125,0;1.0397,7.4993,0;2.5103,6.5785,0;1.568,8.3544,0;2.8898,4.1976,0;2.4741,2.2373,0;2.1466,4.8667,0;3.007,.5893,0;1.9367,10.0651,0;.5008,1.5426,0;6.2808,3.4823,0;3.9632,.8907,0;-.2944,-.4041,0;1.2949,-.4049,0;4.6877,4.3256,0;5.4963,1.854,0;-.7821,1.1061,0;3.4141,7.089,0;3.438,7.7317,0;1.0353,6.4568,0;1.5809,6.1163,0;3.0482,8.4657,0;2.5051,8.808,0;.6671,7.8327,0;.646,7.191,0;2.9735,6.3903,0;1.1042,8.5412,0;2.5553,3.826,0;3.2243,4.5692,0;2.103,2.5724,0;1.6711,4.7121,0;1.5661,10.4007,0;

Duplicates DB13239_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13239_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13239_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13239_p0.sdf

Formula	C₁₈H₂₀Br₂N₂O₂S
MW	488.24
InChIKey	SSLHKNBKUBAHJY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	5.3824
PSA	89.6
MR	109.591
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.90583
PM7_Total_Energy_ev	-4065.09445
PM7_Electronic_Energy_ev	-32731.6072
PM7_Dipole_Debye	4.95646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	381.12
PM7_COSMO_Volue_cubic_ang	461.23
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	3.230157066546531
OPENEYE_Name	~{N}-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]thiophene-2-carboxamide
SMILES	c1cc(sc1)C(=O)Nc2c(cc(cc2Br)Br)CNC3CCC(CC3)O
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)NCc1cc(Br)cc(c1NC(=O)c1cccs1)Br
InChI	1/C18H20Br2N2O2S/c19-12-8-11(10-21-13-3-5-14(23)6-4-13)17(15(20)9-12)22-18(24)16-2-1-7-25-16/h1-2,7-9,13-14,21,23H,3-6,10H2,(H,22,24)/f/h22H
InChI_3D	1S/C18H20Br2N2O2S/c19-12-8-11(10-21-13-3-5-14(23)6-4-13)17(15(20)9-12)22-18(24)16-2-1-7-25-16/h1-2,7-9,13-14,21,23H,3-6,10H2,(H,22,24)/t13-,14-
AuxInfo	1/1/N:1,2,12,13,14,15,5,3,4,18,6,8,16,17,9,10,7,11,24,25,20,19,22,21,23/E:(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNOOSBrBrHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;s6;s3d4;s4d7;d2;s10;;;s12;s13;s12s13;s14s15;s6;s7s11;s16s18;d11;s17;s5s10;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s22;/rC:;1.0015,0,0;4.5845,3.8363,0;5.1232,2.1869,0;-.3065,.9518,0;3.633,3.5286,0;3.4256,2.545,0;5.3307,3.1705,0;4.1696,1.8692,0;1.3133,.9518,0;2.2648,1.2595,0;3.0434,7.4246,0;1.5108,6.6114,0;2.5723,8.3125,0;1.0397,7.4993,0;2.5103,6.5785,0;1.568,8.3544,0;2.8898,4.1976,0;2.4741,2.2373,0;2.1466,4.8667,0;3.007,.5893,0;1.9367,10.0651,0;.5008,1.5426,0;6.2808,3.4823,0;3.9632,.8907,0;-.2944,-.4041,0;1.2949,-.4049,0;4.6877,4.3256,0;5.4963,1.854,0;-.7821,1.1061,0;3.4141,7.089,0;3.438,7.7317,0;1.0353,6.4568,0;1.5809,6.1163,0;3.0482,8.4657,0;2.5051,8.808,0;.6671,7.8327,0;.646,7.191,0;2.9735,6.3903,0;1.1042,8.5412,0;2.5553,3.826,0;3.2243,4.5692,0;2.103,2.5724,0;1.6711,4.7121,0;1.5661,10.4007,0;
Duplicates	DB13239_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13239_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13239_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13239_p0.sdf