CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04458_s0 (4772)

Formula C₁₄H₁₆BrCl₂NO₂S

MW 413.16

InChIKey VMASMYSTIDDLTO-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.8238

PSA 65.38

MR 91.5902

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.75726

PM7_Total_Energy_ev -3644.63242

PM7_Electronic_Energy_ev -26862.92217

PM7_Dipole_Debye 3.01029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.341

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 330.41

PM7_COSMO_Volue_cubic_ang 409.3

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 9.341

PM7_Energy_Gap_ev 9.083

PM7_Global_Hardness_ev 4.5415

PM7_Global_Softness_ev 0.2201915666629968

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -1.135375

PM7_Electrophilicity_ev 2.536078415721678

OPENEYE_Name (1~{R},3~{R})-~{N}-[(1~{S})-1-(4-bromophenyl)ethyl]-2,2-dichloro-3-methyl-1-[(~{R})-methylsulfinyl]cyclopropanecarboxamide

SMILES c1cc(ccc1C(C)NC(=O)C2(C(C2(Cl)Cl)C)S(=O)C)Br

Canonical_SMILES Brc1ccc(cc1)[C@@H](NC(=O)[C@]1([S@](=O)C)[C@H](C1(Cl)Cl)C)C

InChI 1/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/f/h18H

InChI_3D 1S/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/t8-,9+,13+,21+/m0/s1

AuxInfo 1/1/N:12,11,13,1,2,3,4,14,8,5,6,7,9,10,21,19,20,15,16,17,18/E:(4,5)(6,7)(16,17)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNOOSClClBrHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;s8s9;s8;;;s5s12;s7s14;d7;;s9s13d17;s10;s10;s6;s1;s2;s3;s4;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.25,0;.5247,-5.9399,0;.866,-5,0;-.1207,-5.1736,0;-.5983,-7.2821,0;1,-1.75,0;2.4934,-4.407,0;0,-1.75,0;0,-2.75,0;1.7321,-2.75,0;2.1933,-6.1129,0;1.8509,-5.1733,0;-.9862,-5.6746,0;-.4631,-4.234,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.958,-6.1895,0;-.9817,-6.9613,0;-.2148,-7.603,0;-.9191,-7.6656,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;2.1103,-4.0858,0;2.8765,-4.7283,0;2.8147,-4.0239,0;-.5,-1.75,0;-.433,-3,0;

Duplicates DB04458_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04458_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04458_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04458_s0.sdf

Formula	C₁₄H₁₆BrCl₂NO₂S
MW	413.16
InChIKey	VMASMYSTIDDLTO-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.8238
PSA	65.38
MR	91.5902
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.75726
PM7_Total_Energy_ev	-3644.63242
PM7_Electronic_Energy_ev	-26862.92217
PM7_Dipole_Debye	3.01029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.341
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	330.41
PM7_COSMO_Volue_cubic_ang	409.3
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	9.341
PM7_Energy_Gap_ev	9.083
PM7_Global_Hardness_ev	4.5415
PM7_Global_Softness_ev	0.2201915666629968
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-1.135375
PM7_Electrophilicity_ev	2.536078415721678
OPENEYE_Name	(1~{R},3~{R})-~{N}-[(1~{S})-1-(4-bromophenyl)ethyl]-2,2-dichloro-3-methyl-1-[(~{R})-methylsulfinyl]cyclopropanecarboxamide
SMILES	c1cc(ccc1C(C)NC(=O)C2(C(C2(Cl)Cl)C)S(=O)C)Br
Canonical_SMILES	Brc1ccc(cc1)[C@@H](NC(=O)[C@]1([S@](=O)C)[C@H](C1(Cl)Cl)C)C
InChI	1/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/f/h18H
InChI_3D	1S/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/t8-,9+,13+,21+/m0/s1
AuxInfo	1/1/N:12,11,13,1,2,3,4,14,8,5,6,7,9,10,21,19,20,15,16,17,18/E:(4,5)(6,7)(16,17)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNOOSClClBrHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;s8s9;s8;;;s5s12;s7s14;d7;;s9s13d17;s10;s10;s6;s1;s2;s3;s4;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.25,0;.5247,-5.9399,0;.866,-5,0;-.1207,-5.1736,0;-.5983,-7.2821,0;1,-1.75,0;2.4934,-4.407,0;0,-1.75,0;0,-2.75,0;1.7321,-2.75,0;2.1933,-6.1129,0;1.8509,-5.1733,0;-.9862,-5.6746,0;-.4631,-4.234,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.958,-6.1895,0;-.9817,-6.9613,0;-.2148,-7.603,0;-.9191,-7.6656,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;2.1103,-4.0858,0;2.8765,-4.7283,0;2.8147,-4.0239,0;-.5,-1.75,0;-.433,-3,0;
Duplicates	DB04458_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04458_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04458_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04458_s0.sdf