CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13239_p7 (10969)

Formula C₁₈H₂₁Br₂N₂O₂S

MW 489.24

InChIKey SSLHKNBKUBAHJY-NITZSCKPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 3.9653

PSA 94.18

MR 110.848

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.30005

PM7_Total_Energy_ev -4072.76476

PM7_Electronic_Energy_ev -32884.26071

PM7_Dipole_Debye 6.54487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.108

PM7_LUMO_Energy_ev -4.21

PM7_COSMO_Area_square_ang 393.29

PM7_COSMO_Volue_cubic_ang 458.74

PM7_Electron_Affinity_ev 4.21

PM7_Ionization_Energy_ev 12.108

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -8.159

PM7_Electronigativity_ev 8.159

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 8.428625094960749

OPENEYE_Name [3,5-dibromo-2-(thiophene-2-carbonylamino)phenyl]methyl-(4-hydroxycyclohexyl)ammonium

SMILES c1cc(sc1)C(=O)Nc2c(cc(cc2Br)Br)C[NH2+]C3CCC(CC3)O

Canonical_SMILES O[C@@H]1CC[C@H](CC1)[NH2+]Cc1cc(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)/p+1/fC18H21Br2N2O2S/h21-22H/q+1

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)/p+1/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:46nCCCCCCCCCCCCCCCCCCNN+OOSBrBrHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-.0827,6.4085,0;1.6352,6.6518,0;-.2237,7.4038,0;1.4942,7.647,0;.846,6.0375,0;.5641,8.0281,0;2.8898,4.1976,0;2.4741,2.2373,0;2.1466,4.8667,0;3.007,.5893,0;-.74,9.1951,0;.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;-.1852,5.9191,0;-.5824,6.4249,0;2.1107,6.8063,0;1.8695,6.2101,0;-.6987,7.2478,0;-.4606,7.844,0;1.5996,8.1358,0;1.9939,7.6291,0;.5819,5.613,0;.8294,8.4519,0;2.5553,3.826,0;3.2243,4.5692,0;2.103,2.5724,0;2.4811,5.2383,0;-.6375,9.6845,0;1.8121,4.4951,0;

Duplicates DB13239_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13239_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13239_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13239_p7.sdf

Formula	C₁₈H₂₁Br₂N₂O₂S
MW	489.24
InChIKey	SSLHKNBKUBAHJY-NITZSCKPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	3.9653
PSA	94.18
MR	110.848
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.30005
PM7_Total_Energy_ev	-4072.76476
PM7_Electronic_Energy_ev	-32884.26071
PM7_Dipole_Debye	6.54487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.108
PM7_LUMO_Energy_ev	-4.21
PM7_COSMO_Area_square_ang	393.29
PM7_COSMO_Volue_cubic_ang	458.74
PM7_Electron_Affinity_ev	4.21
PM7_Ionization_Energy_ev	12.108
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-8.159
PM7_Electronigativity_ev	8.159
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	8.428625094960749
OPENEYE_Name	[3,5-dibromo-2-(thiophene-2-carbonylamino)phenyl]methyl-(4-hydroxycyclohexyl)ammonium
SMILES	c1cc(sc1)C(=O)Nc2c(cc(cc2Br)Br)C[NH2+]C3CCC(CC3)O
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)[NH2+]Cc1cc(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)/p+1/fC18H21Br2N2O2S/h21-22H/q+1
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)/p+1/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:46nCCCCCCCCCCCCCCCCCCNN+OOSBrBrHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-.0827,6.4085,0;1.6352,6.6518,0;-.2237,7.4038,0;1.4942,7.647,0;.846,6.0375,0;.5641,8.0281,0;2.8898,4.1976,0;2.4741,2.2373,0;2.1466,4.8667,0;3.007,.5893,0;-.74,9.1951,0;.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;-.1852,5.9191,0;-.5824,6.4249,0;2.1107,6.8063,0;1.8695,6.2101,0;-.6987,7.2478,0;-.4606,7.844,0;1.5996,8.1358,0;1.9939,7.6291,0;.5819,5.613,0;.8294,8.4519,0;2.5553,3.826,0;3.2243,4.5692,0;2.103,2.5724,0;2.4811,5.2383,0;-.6375,9.6845,0;1.8121,4.4951,0;
Duplicates	DB13239_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13239_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13239_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13239_p7.sdf